Starting phenix.real_space_refine on Tue Mar 19 17:12:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz5_20589/03_2024/6tz5_20589_neut.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 612 5.16 5 C 58582 2.51 5 N 16592 2.21 5 O 17714 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA GLU 5": "OE1" <-> "OE2" Residue "AA GLU 17": "OE1" <-> "OE2" Residue "AA GLU 37": "OE1" <-> "OE2" Residue "AA GLU 46": "OE1" <-> "OE2" Residue "AA ARG 49": "NH1" <-> "NH2" Residue "AA GLU 109": "OE1" <-> "OE2" Residue "AA GLU 155": "OE1" <-> "OE2" Residue "AA GLU 159": "OE1" <-> "OE2" Residue "AB GLU 5": "OE1" <-> "OE2" Residue "AB GLU 17": "OE1" <-> "OE2" Residue "AB GLU 37": "OE1" <-> "OE2" Residue "AB GLU 46": "OE1" <-> "OE2" Residue "AB ARG 49": "NH1" <-> "NH2" Residue "AB GLU 109": "OE1" <-> "OE2" Residue "AB GLU 155": "OE1" <-> "OE2" Residue "AB GLU 159": "OE1" <-> "OE2" Residue "BB GLU 73": "OE1" <-> "OE2" Residue "BB ARG 164": "NH1" <-> "NH2" Residue "BB GLU 178": "OE1" <-> "OE2" Residue "CB GLU 5": "OE1" <-> "OE2" Residue "CB GLU 17": "OE1" <-> "OE2" Residue "CB GLU 37": "OE1" <-> "OE2" Residue "CB GLU 46": "OE1" <-> "OE2" Residue "CB ARG 49": "NH1" <-> "NH2" Residue "CB GLU 109": "OE1" <-> "OE2" Residue "CB GLU 155": "OE1" <-> "OE2" Residue "CB GLU 159": "OE1" <-> "OE2" Residue "DB GLU 73": "OE1" <-> "OE2" Residue "DB ARG 164": "NH1" <-> "NH2" Residue "DB GLU 178": "OE1" <-> "OE2" Residue "EB GLU 5": "OE1" <-> "OE2" Residue "EB GLU 17": "OE1" <-> "OE2" Residue "EB GLU 37": "OE1" <-> "OE2" Residue "EB GLU 46": "OE1" <-> "OE2" Residue "EB ARG 49": "NH1" <-> "NH2" Residue "EB GLU 109": "OE1" <-> "OE2" Residue "EB GLU 155": "OE1" <-> "OE2" Residue "EB GLU 159": "OE1" <-> "OE2" Residue "FB GLU 73": "OE1" <-> "OE2" Residue "FB ARG 164": "NH1" <-> "NH2" Residue "FB GLU 178": "OE1" <-> "OE2" Residue "GB GLU 5": "OE1" <-> "OE2" Residue "GB GLU 17": "OE1" <-> "OE2" Residue "GB GLU 37": "OE1" <-> "OE2" Residue "GB GLU 46": "OE1" <-> "OE2" Residue "GB ARG 49": "NH1" <-> "NH2" Residue "GB GLU 109": "OE1" <-> "OE2" Residue "GB GLU 155": "OE1" <-> "OE2" Residue "GB GLU 159": "OE1" <-> "OE2" Residue "HB GLU 73": "OE1" <-> "OE2" Residue "HB ARG 164": "NH1" <-> "NH2" Residue "HB GLU 178": "OE1" <-> "OE2" Residue "IB GLU 5": "OE1" <-> "OE2" Residue "IB GLU 17": "OE1" <-> "OE2" Residue "IB GLU 37": "OE1" <-> "OE2" Residue "IB GLU 46": "OE1" <-> "OE2" Residue "IB ARG 49": "NH1" <-> "NH2" Residue "IB GLU 109": "OE1" <-> "OE2" Residue "IB GLU 155": "OE1" <-> "OE2" Residue "IB GLU 159": "OE1" <-> "OE2" Residue "JB GLU 73": "OE1" <-> "OE2" Residue "JB ARG 164": "NH1" <-> "NH2" Residue "JB GLU 178": "OE1" <-> "OE2" Residue "KB GLU 5": "OE1" <-> "OE2" Residue "KB GLU 17": "OE1" <-> "OE2" Residue "KB GLU 37": "OE1" <-> "OE2" Residue "KB GLU 46": "OE1" <-> "OE2" Residue "KB ARG 49": "NH1" <-> "NH2" Residue "KB GLU 109": "OE1" <-> "OE2" Residue "KB GLU 155": "OE1" <-> "OE2" Residue "KB GLU 159": "OE1" <-> "OE2" Residue "LB GLU 73": "OE1" <-> "OE2" Residue "LB ARG 164": "NH1" <-> "NH2" Residue "LB GLU 178": "OE1" <-> "OE2" Residue "MB GLU 5": "OE1" <-> "OE2" Residue "MB GLU 17": "OE1" <-> "OE2" Residue "MB GLU 37": "OE1" <-> "OE2" Residue "MB GLU 46": "OE1" <-> "OE2" Residue "MB ARG 49": "NH1" <-> "NH2" Residue "MB GLU 109": "OE1" <-> "OE2" Residue "MB GLU 155": "OE1" <-> "OE2" Residue "MB GLU 159": "OE1" <-> "OE2" Residue "NB GLU 73": "OE1" <-> "OE2" Residue "NB ARG 164": "NH1" <-> "NH2" Residue "NB GLU 178": "OE1" <-> "OE2" Residue "OB GLU 5": "OE1" <-> "OE2" Residue "OB GLU 17": "OE1" <-> "OE2" Residue "OB GLU 37": "OE1" <-> "OE2" Residue "OB GLU 46": "OE1" <-> "OE2" Residue "OB ARG 49": "NH1" <-> "NH2" Residue "OB GLU 109": "OE1" <-> "OE2" Residue "OB GLU 155": "OE1" <-> "OE2" Residue "OB GLU 159": "OE1" <-> "OE2" Residue "PB GLU 73": "OE1" <-> "OE2" Residue "PB ARG 164": "NH1" <-> "NH2" Residue "PB GLU 178": "OE1" <-> "OE2" Residue "QB GLU 5": "OE1" <-> "OE2" Residue "QB GLU 17": "OE1" <-> "OE2" Residue "QB GLU 37": "OE1" <-> "OE2" Residue "QB GLU 46": "OE1" <-> "OE2" Residue "QB ARG 49": "NH1" <-> "NH2" Residue "QB GLU 109": "OE1" <-> "OE2" Residue "QB GLU 155": "OE1" <-> "OE2" Residue "QB GLU 159": "OE1" <-> "OE2" Residue "TA GLU 73": "OE1" <-> "OE2" Residue "TA ARG 164": "NH1" <-> "NH2" Residue "TA GLU 178": "OE1" <-> "OE2" Residue "SA GLU 5": "OE1" <-> "OE2" Residue "SA GLU 17": "OE1" <-> "OE2" Residue "SA GLU 37": "OE1" <-> "OE2" Residue "SA GLU 46": "OE1" <-> "OE2" Residue "SA ARG 49": "NH1" <-> "NH2" Residue "SA GLU 109": "OE1" <-> "OE2" Residue "SA GLU 155": "OE1" <-> "OE2" Residue "SA GLU 159": "OE1" <-> "OE2" Residue "VA GLU 73": "OE1" <-> "OE2" Residue "VA ARG 164": "NH1" <-> "NH2" Residue "VA GLU 178": "OE1" <-> "OE2" Residue "UA GLU 5": "OE1" <-> "OE2" Residue "UA GLU 17": "OE1" <-> "OE2" Residue "UA GLU 37": "OE1" <-> "OE2" Residue "UA GLU 46": "OE1" <-> "OE2" Residue "UA ARG 49": "NH1" <-> "NH2" Residue "UA GLU 109": "OE1" <-> "OE2" Residue "UA GLU 155": "OE1" <-> "OE2" Residue "UA GLU 159": "OE1" <-> "OE2" Residue "XA GLU 73": "OE1" <-> "OE2" Residue "XA ARG 164": "NH1" <-> "NH2" Residue "XA GLU 178": "OE1" <-> "OE2" Residue "WA GLU 5": "OE1" <-> "OE2" Residue "WA GLU 17": "OE1" <-> "OE2" Residue "WA GLU 37": "OE1" <-> "OE2" Residue "WA GLU 46": "OE1" <-> "OE2" Residue "WA ARG 49": "NH1" <-> "NH2" Residue "WA GLU 109": "OE1" <-> "OE2" Residue "WA GLU 155": "OE1" <-> "OE2" Residue "WA GLU 159": "OE1" <-> "OE2" Residue "ZA GLU 73": "OE1" <-> "OE2" Residue "ZA ARG 164": "NH1" <-> "NH2" Residue "ZA GLU 178": "OE1" <-> "OE2" Residue "YA GLU 5": "OE1" <-> "OE2" Residue "YA GLU 17": "OE1" <-> "OE2" Residue "YA GLU 37": "OE1" <-> "OE2" Residue "YA GLU 46": "OE1" <-> "OE2" Residue "YA ARG 49": "NH1" <-> "NH2" Residue "YA GLU 109": "OE1" <-> "OE2" Residue "YA GLU 155": "OE1" <-> "OE2" Residue "YA GLU 159": "OE1" <-> "OE2" Residue "BA GLU 73": "OE1" <-> "OE2" Residue "BA ARG 164": "NH1" <-> "NH2" Residue "BA GLU 178": "OE1" <-> "OE2" Residue "A GLU 73": "OE1" <-> "OE2" Residue "A ARG 164": "NH1" <-> "NH2" Residue "A GLU 178": "OE1" <-> "OE2" Residue "CA GLU 5": "OE1" <-> "OE2" Residue "CA GLU 17": "OE1" <-> "OE2" Residue "CA GLU 37": "OE1" <-> "OE2" Residue "CA GLU 46": "OE1" <-> "OE2" Residue "CA ARG 49": "NH1" <-> "NH2" Residue "CA GLU 109": "OE1" <-> "OE2" Residue "CA GLU 155": "OE1" <-> "OE2" Residue "CA GLU 159": "OE1" <-> "OE2" Residue "DA GLU 73": "OE1" <-> "OE2" Residue "DA ARG 164": "NH1" <-> "NH2" Residue "DA GLU 178": "OE1" <-> "OE2" Residue "EA GLU 5": "OE1" <-> "OE2" Residue "EA GLU 17": "OE1" <-> "OE2" Residue "EA GLU 37": "OE1" <-> "OE2" Residue "EA GLU 46": "OE1" <-> "OE2" Residue "EA ARG 49": "NH1" <-> "NH2" Residue "EA GLU 109": "OE1" <-> "OE2" Residue "EA GLU 155": "OE1" <-> "OE2" Residue "EA GLU 159": "OE1" <-> "OE2" Residue "FA GLU 73": "OE1" <-> "OE2" Residue "FA ARG 164": "NH1" <-> "NH2" Residue "FA GLU 178": "OE1" <-> "OE2" Residue "GA GLU 5": "OE1" <-> "OE2" Residue "GA GLU 17": "OE1" <-> "OE2" Residue "GA GLU 37": "OE1" <-> "OE2" Residue "GA GLU 46": "OE1" <-> "OE2" Residue "GA ARG 49": "NH1" <-> "NH2" Residue "GA GLU 109": "OE1" <-> "OE2" Residue "GA GLU 155": "OE1" <-> "OE2" Residue "GA GLU 159": "OE1" <-> "OE2" Residue "HA GLU 73": "OE1" <-> "OE2" Residue "HA ARG 164": "NH1" <-> "NH2" Residue "HA GLU 178": "OE1" <-> "OE2" Residue "IA GLU 5": "OE1" <-> "OE2" Residue "IA GLU 17": "OE1" <-> "OE2" Residue "IA GLU 37": "OE1" <-> "OE2" Residue "IA GLU 46": "OE1" <-> "OE2" Residue "IA ARG 49": "NH1" <-> "NH2" Residue "IA GLU 109": "OE1" <-> "OE2" Residue "IA GLU 155": "OE1" <-> "OE2" Residue "IA GLU 159": "OE1" <-> "OE2" Residue "JA GLU 73": "OE1" <-> "OE2" Residue "JA ARG 164": "NH1" <-> "NH2" Residue "JA GLU 178": "OE1" <-> "OE2" Residue "KA GLU 5": "OE1" <-> "OE2" Residue "KA GLU 17": "OE1" <-> "OE2" Residue "KA GLU 37": "OE1" <-> "OE2" Residue "KA GLU 46": "OE1" <-> "OE2" Residue "KA ARG 49": "NH1" <-> "NH2" Residue "KA GLU 109": "OE1" <-> "OE2" Residue "KA GLU 155": "OE1" <-> "OE2" Residue "KA GLU 159": "OE1" <-> "OE2" Residue "LA GLU 73": "OE1" <-> "OE2" Residue "LA ARG 164": "NH1" <-> "NH2" Residue "LA GLU 178": "OE1" <-> "OE2" Residue "MA GLU 5": "OE1" <-> "OE2" Residue "MA GLU 17": "OE1" <-> "OE2" Residue "MA GLU 37": "OE1" <-> "OE2" Residue "MA GLU 46": "OE1" <-> "OE2" Residue "MA ARG 49": "NH1" <-> "NH2" Residue "MA GLU 109": "OE1" <-> "OE2" Residue "MA GLU 155": "OE1" <-> "OE2" Residue "MA GLU 159": "OE1" <-> "OE2" Residue "NA GLU 73": "OE1" <-> "OE2" Residue "NA ARG 164": "NH1" <-> "NH2" Residue "NA GLU 178": "OE1" <-> "OE2" Residue "OA GLU 5": "OE1" <-> "OE2" Residue "OA GLU 17": "OE1" <-> "OE2" Residue "OA GLU 37": "OE1" <-> "OE2" Residue "OA GLU 46": "OE1" <-> "OE2" Residue "OA ARG 49": "NH1" <-> "NH2" Residue "OA GLU 109": "OE1" <-> "OE2" Residue "OA GLU 155": "OE1" <-> "OE2" Residue "OA GLU 159": "OE1" <-> "OE2" Residue "PA GLU 73": "OE1" <-> "OE2" Residue "PA ARG 164": "NH1" <-> "NH2" Residue "PA GLU 178": "OE1" <-> "OE2" Residue "QA GLU 5": "OE1" <-> "OE2" Residue "QA GLU 17": "OE1" <-> "OE2" Residue "QA GLU 37": "OE1" <-> "OE2" Residue "QA GLU 46": "OE1" <-> "OE2" Residue "QA ARG 49": "NH1" <-> "NH2" Residue "QA GLU 109": "OE1" <-> "OE2" Residue "QA GLU 155": "OE1" <-> "OE2" Residue "QA GLU 159": "OE1" <-> "OE2" Residue "RA GLU 73": "OE1" <-> "OE2" Residue "RA ARG 164": "NH1" <-> "NH2" Residue "RA GLU 178": "OE1" <-> "OE2" Residue "B GLU 5": "OE1" <-> "OE2" Residue "B GLU 17": "OE1" <-> "OE2" Residue "B GLU 37": "OE1" <-> "OE2" Residue "B GLU 46": "OE1" <-> "OE2" Residue "B ARG 49": "NH1" <-> "NH2" Residue "B GLU 109": "OE1" <-> "OE2" Residue "B GLU 155": "OE1" <-> "OE2" Residue "B GLU 159": "OE1" <-> "OE2" Residue "C GLU 73": "OE1" <-> "OE2" Residue "C ARG 164": "NH1" <-> "NH2" Residue "C GLU 178": "OE1" <-> "OE2" Residue "D GLU 5": "OE1" <-> "OE2" Residue "D GLU 17": "OE1" <-> "OE2" Residue "D GLU 37": "OE1" <-> "OE2" Residue "D GLU 46": "OE1" <-> "OE2" Residue "D ARG 49": "NH1" <-> "NH2" Residue "D GLU 109": "OE1" <-> "OE2" Residue "D GLU 155": "OE1" <-> "OE2" Residue "D GLU 159": "OE1" <-> "OE2" Residue "E GLU 73": "OE1" <-> "OE2" Residue "E ARG 164": "NH1" <-> "NH2" Residue "E GLU 178": "OE1" <-> "OE2" Residue "F GLU 5": "OE1" <-> "OE2" Residue "F GLU 17": "OE1" <-> "OE2" Residue "F GLU 37": "OE1" <-> "OE2" Residue "F GLU 46": "OE1" <-> "OE2" Residue "F ARG 49": "NH1" <-> "NH2" Residue "F GLU 109": "OE1" <-> "OE2" Residue "F GLU 155": "OE1" <-> "OE2" Residue "F GLU 159": "OE1" <-> "OE2" Residue "G GLU 73": "OE1" <-> "OE2" Residue "G ARG 164": "NH1" <-> "NH2" Residue "G GLU 178": "OE1" <-> "OE2" Residue "H GLU 5": "OE1" <-> "OE2" Residue "H GLU 17": "OE1" <-> "OE2" Residue "H GLU 37": "OE1" <-> "OE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H ARG 49": "NH1" <-> "NH2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H GLU 155": "OE1" <-> "OE2" Residue "H GLU 159": "OE1" <-> "OE2" Residue "I GLU 73": "OE1" <-> "OE2" Residue "I ARG 164": "NH1" <-> "NH2" Residue "I GLU 178": "OE1" <-> "OE2" Residue "J GLU 5": "OE1" <-> "OE2" Residue "J GLU 17": "OE1" <-> "OE2" Residue "J GLU 37": "OE1" <-> "OE2" Residue "J GLU 46": "OE1" <-> "OE2" Residue "J ARG 49": "NH1" <-> "NH2" Residue "J GLU 109": "OE1" <-> "OE2" Residue "J GLU 155": "OE1" <-> "OE2" Residue "J GLU 159": "OE1" <-> "OE2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K ARG 164": "NH1" <-> "NH2" Residue "K GLU 178": "OE1" <-> "OE2" Residue "L GLU 5": "OE1" <-> "OE2" Residue "L GLU 17": "OE1" <-> "OE2" Residue "L GLU 37": "OE1" <-> "OE2" Residue "L GLU 46": "OE1" <-> "OE2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L GLU 109": "OE1" <-> "OE2" Residue "L GLU 155": "OE1" <-> "OE2" Residue "L GLU 159": "OE1" <-> "OE2" Residue "M GLU 73": "OE1" <-> "OE2" Residue "M ARG 164": "NH1" <-> "NH2" Residue "M GLU 178": "OE1" <-> "OE2" Residue "N GLU 5": "OE1" <-> "OE2" Residue "N GLU 17": "OE1" <-> "OE2" Residue "N GLU 37": "OE1" <-> "OE2" Residue "N GLU 46": "OE1" <-> "OE2" Residue "N ARG 49": "NH1" <-> "NH2" Residue "N GLU 109": "OE1" <-> "OE2" Residue "N GLU 155": "OE1" <-> "OE2" Residue "N GLU 159": "OE1" <-> "OE2" Residue "O GLU 73": "OE1" <-> "OE2" Residue "O ARG 164": "NH1" <-> "NH2" Residue "O GLU 178": "OE1" <-> "OE2" Residue "P GLU 5": "OE1" <-> "OE2" Residue "P GLU 17": "OE1" <-> "OE2" Residue "P GLU 37": "OE1" <-> "OE2" Residue "P GLU 46": "OE1" <-> "OE2" Residue "P ARG 49": "NH1" <-> "NH2" Residue "P GLU 109": "OE1" <-> "OE2" Residue "P GLU 155": "OE1" <-> "OE2" Residue "P GLU 159": "OE1" <-> "OE2" Residue "Q GLU 73": "OE1" <-> "OE2" Residue "Q ARG 164": "NH1" <-> "NH2" Residue "Q GLU 178": "OE1" <-> "OE2" Residue "R GLU 5": "OE1" <-> "OE2" Residue "R GLU 17": "OE1" <-> "OE2" Residue "R GLU 37": "OE1" <-> "OE2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "R ARG 49": "NH1" <-> "NH2" Residue "R GLU 109": "OE1" <-> "OE2" Residue "R GLU 155": "OE1" <-> "OE2" Residue "R GLU 159": "OE1" <-> "OE2" Residue "S GLU 73": "OE1" <-> "OE2" Residue "S ARG 164": "NH1" <-> "NH2" Residue "S GLU 178": "OE1" <-> "OE2" Residue "T GLU 5": "OE1" <-> "OE2" Residue "T GLU 17": "OE1" <-> "OE2" Residue "T GLU 37": "OE1" <-> "OE2" Residue "T GLU 46": "OE1" <-> "OE2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T GLU 109": "OE1" <-> "OE2" Residue "T GLU 155": "OE1" <-> "OE2" Residue "T GLU 159": "OE1" <-> "OE2" Residue "V GLU 73": "OE1" <-> "OE2" Residue "V ARG 164": "NH1" <-> "NH2" Residue "V GLU 178": "OE1" <-> "OE2" Residue "W GLU 5": "OE1" <-> "OE2" Residue "W GLU 17": "OE1" <-> "OE2" Residue "W GLU 37": "OE1" <-> "OE2" Residue "W GLU 46": "OE1" <-> "OE2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W GLU 109": "OE1" <-> "OE2" Residue "W GLU 155": "OE1" <-> "OE2" Residue "W GLU 159": "OE1" <-> "OE2" Residue "X GLU 73": "OE1" <-> "OE2" Residue "X ARG 164": "NH1" <-> "NH2" Residue "X GLU 178": "OE1" <-> "OE2" Residue "Y GLU 5": "OE1" <-> "OE2" Residue "Y GLU 17": "OE1" <-> "OE2" Residue "Y GLU 37": "OE1" <-> "OE2" Residue "Y GLU 46": "OE1" <-> "OE2" Residue "Y ARG 49": "NH1" <-> "NH2" Residue "Y GLU 109": "OE1" <-> "OE2" Residue "Y GLU 155": "OE1" <-> "OE2" Residue "Y GLU 159": "OE1" <-> "OE2" Residue "Z GLU 73": "OE1" <-> "OE2" Residue "Z ARG 164": "NH1" <-> "NH2" Residue "Z GLU 178": "OE1" <-> "OE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 93500 Number of models: 1 Model: "" Number of chains: 68 Chain: "AA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "AB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "BB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "CB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "DB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "EB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "FB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "GB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "HB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "IB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "JB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "KB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "LB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "MB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "NB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "OB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "PB" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "QB" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "TA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "SA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "VA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "UA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "XA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "WA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "ZA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "YA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "BA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "A" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "CA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "DA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "EA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "FA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "GA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "HA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "IA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "JA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "KA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "LA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "MA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "NA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "OA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "PA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "QA" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "RA" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "B" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "C" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "D" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "E" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "F" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "G" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "H" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "I" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "J" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "K" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "L" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "M" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "N" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "O" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "P" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "Q" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "R" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "S" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "T" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "V" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "W" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "X" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "Y" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 1, 'TRANS': 173} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "Z" Number of atoms: 1406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1406 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 27 Time building chain proxies: 34.99, per 1000 atoms: 0.37 Number of scatterers: 93500 At special positions: 0 Unit cell: (258.64, 258.64, 187.88, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 612 16.00 O 17714 8.00 N 16592 7.00 C 58582 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 30.13 Conformation dependent library (CDL) restraints added in 12.6 seconds 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23596 Finding SS restraints... Secondary structure from input PDB file: 510 helices and 0 sheets defined 88.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.84 Creating SS restraints... Processing helix chain 'AA' and resid 3 through 43 removed outlier: 3.557A pdb=" N ALAAA 34 " --> pdb=" O LYSAA 30 " (cutoff:3.500A) Processing helix chain 'AA' and resid 44 through 106 Processing helix chain 'AA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRAA 140 " --> pdb=" O METAA 136 " (cutoff:3.500A) Processing helix chain 'AA' and resid 145 through 161 Processing helix chain 'AA' and resid 188 through 198 Processing helix chain 'AB' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALAAB 34 " --> pdb=" O LYSAB 30 " (cutoff:3.500A) Processing helix chain 'AB' and resid 44 through 106 Processing helix chain 'AB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRAB 140 " --> pdb=" O METAB 136 " (cutoff:3.500A) Processing helix chain 'AB' and resid 145 through 161 Processing helix chain 'AB' and resid 188 through 198 Processing helix chain 'BB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALABB 46 " --> pdb=" O ASPBB 42 " (cutoff:3.500A) Processing helix chain 'BB' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEBB 54 " --> pdb=" O GLUBB 50 " (cutoff:3.500A) Processing helix chain 'BB' and resid 82 through 89 removed outlier: 3.683A pdb=" N METBB 89 " --> pdb=" O LEUBB 85 " (cutoff:3.500A) Processing helix chain 'BB' and resid 93 through 95 No H-bonds generated for 'chain 'BB' and resid 93 through 95' Processing helix chain 'BB' and resid 96 through 106 Processing helix chain 'BB' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEBB 119 " --> pdb=" O ALABB 115 " (cutoff:3.500A) Processing helix chain 'BB' and resid 133 through 140 Processing helix chain 'BB' and resid 145 through 152 Processing helix chain 'BB' and resid 158 through 174 Processing helix chain 'BB' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUBB 186 " --> pdb=" O VALBB 182 " (cutoff:3.500A) Processing helix chain 'CB' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALACB 34 " --> pdb=" O LYSCB 30 " (cutoff:3.500A) Processing helix chain 'CB' and resid 44 through 106 Processing helix chain 'CB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRCB 140 " --> pdb=" O METCB 136 " (cutoff:3.500A) Processing helix chain 'CB' and resid 145 through 161 Processing helix chain 'CB' and resid 188 through 198 Processing helix chain 'DB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALADB 46 " --> pdb=" O ASPDB 42 " (cutoff:3.500A) Processing helix chain 'DB' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILEDB 54 " --> pdb=" O GLUDB 50 " (cutoff:3.500A) Processing helix chain 'DB' and resid 82 through 89 removed outlier: 3.684A pdb=" N METDB 89 " --> pdb=" O LEUDB 85 " (cutoff:3.500A) Processing helix chain 'DB' and resid 93 through 95 No H-bonds generated for 'chain 'DB' and resid 93 through 95' Processing helix chain 'DB' and resid 96 through 106 Processing helix chain 'DB' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEDB 119 " --> pdb=" O ALADB 115 " (cutoff:3.500A) Processing helix chain 'DB' and resid 133 through 140 Processing helix chain 'DB' and resid 145 through 152 Processing helix chain 'DB' and resid 158 through 174 Processing helix chain 'DB' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUDB 186 " --> pdb=" O VALDB 182 " (cutoff:3.500A) Processing helix chain 'EB' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALAEB 34 " --> pdb=" O LYSEB 30 " (cutoff:3.500A) Processing helix chain 'EB' and resid 44 through 106 Processing helix chain 'EB' and resid 107 through 140 removed outlier: 3.630A pdb=" N THREB 140 " --> pdb=" O METEB 136 " (cutoff:3.500A) Processing helix chain 'EB' and resid 145 through 161 Processing helix chain 'EB' and resid 188 through 198 Processing helix chain 'FB' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALAFB 46 " --> pdb=" O ASPFB 42 " (cutoff:3.500A) Processing helix chain 'FB' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEFB 54 " --> pdb=" O GLUFB 50 " (cutoff:3.500A) Processing helix chain 'FB' and resid 82 through 89 removed outlier: 3.683A pdb=" N METFB 89 " --> pdb=" O LEUFB 85 " (cutoff:3.500A) Processing helix chain 'FB' and resid 93 through 95 No H-bonds generated for 'chain 'FB' and resid 93 through 95' Processing helix chain 'FB' and resid 96 through 106 Processing helix chain 'FB' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEFB 119 " --> pdb=" O ALAFB 115 " (cutoff:3.500A) Processing helix chain 'FB' and resid 133 through 140 Processing helix chain 'FB' and resid 145 through 152 Processing helix chain 'FB' and resid 158 through 174 Processing helix chain 'FB' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUFB 186 " --> pdb=" O VALFB 182 " (cutoff:3.500A) Processing helix chain 'GB' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALAGB 34 " --> pdb=" O LYSGB 30 " (cutoff:3.500A) Processing helix chain 'GB' and resid 44 through 106 Processing helix chain 'GB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRGB 140 " --> pdb=" O METGB 136 " (cutoff:3.500A) Processing helix chain 'GB' and resid 145 through 161 Processing helix chain 'GB' and resid 188 through 198 Processing helix chain 'HB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALAHB 46 " --> pdb=" O ASPHB 42 " (cutoff:3.500A) Processing helix chain 'HB' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILEHB 54 " --> pdb=" O GLUHB 50 " (cutoff:3.500A) Processing helix chain 'HB' and resid 82 through 89 removed outlier: 3.685A pdb=" N METHB 89 " --> pdb=" O LEUHB 85 " (cutoff:3.500A) Processing helix chain 'HB' and resid 93 through 95 No H-bonds generated for 'chain 'HB' and resid 93 through 95' Processing helix chain 'HB' and resid 96 through 106 Processing helix chain 'HB' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEHB 119 " --> pdb=" O ALAHB 115 " (cutoff:3.500A) Processing helix chain 'HB' and resid 133 through 140 Processing helix chain 'HB' and resid 145 through 152 Processing helix chain 'HB' and resid 158 through 174 Processing helix chain 'HB' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUHB 186 " --> pdb=" O VALHB 182 " (cutoff:3.500A) Processing helix chain 'IB' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAIB 34 " --> pdb=" O LYSIB 30 " (cutoff:3.500A) Processing helix chain 'IB' and resid 44 through 106 Processing helix chain 'IB' and resid 107 through 140 removed outlier: 3.630A pdb=" N THRIB 140 " --> pdb=" O METIB 136 " (cutoff:3.500A) Processing helix chain 'IB' and resid 145 through 161 Processing helix chain 'IB' and resid 188 through 198 Processing helix chain 'JB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALAJB 46 " --> pdb=" O ASPJB 42 " (cutoff:3.500A) Processing helix chain 'JB' and resid 49 through 82 removed outlier: 3.919A pdb=" N ILEJB 54 " --> pdb=" O GLUJB 50 " (cutoff:3.500A) Processing helix chain 'JB' and resid 82 through 89 removed outlier: 3.685A pdb=" N METJB 89 " --> pdb=" O LEUJB 85 " (cutoff:3.500A) Processing helix chain 'JB' and resid 93 through 95 No H-bonds generated for 'chain 'JB' and resid 93 through 95' Processing helix chain 'JB' and resid 96 through 106 Processing helix chain 'JB' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEJB 119 " --> pdb=" O ALAJB 115 " (cutoff:3.500A) Processing helix chain 'JB' and resid 133 through 140 Processing helix chain 'JB' and resid 145 through 152 Processing helix chain 'JB' and resid 158 through 174 Processing helix chain 'JB' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUJB 186 " --> pdb=" O VALJB 182 " (cutoff:3.500A) Processing helix chain 'KB' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALAKB 34 " --> pdb=" O LYSKB 30 " (cutoff:3.500A) Processing helix chain 'KB' and resid 44 through 106 Processing helix chain 'KB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRKB 140 " --> pdb=" O METKB 136 " (cutoff:3.500A) Processing helix chain 'KB' and resid 145 through 161 Processing helix chain 'KB' and resid 188 through 198 Processing helix chain 'LB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALALB 46 " --> pdb=" O ASPLB 42 " (cutoff:3.500A) Processing helix chain 'LB' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILELB 54 " --> pdb=" O GLULB 50 " (cutoff:3.500A) Processing helix chain 'LB' and resid 82 through 89 removed outlier: 3.686A pdb=" N METLB 89 " --> pdb=" O LEULB 85 " (cutoff:3.500A) Processing helix chain 'LB' and resid 93 through 95 No H-bonds generated for 'chain 'LB' and resid 93 through 95' Processing helix chain 'LB' and resid 96 through 106 Processing helix chain 'LB' and resid 115 through 127 removed outlier: 3.912A pdb=" N ILELB 119 " --> pdb=" O ALALB 115 " (cutoff:3.500A) Processing helix chain 'LB' and resid 133 through 140 Processing helix chain 'LB' and resid 145 through 152 Processing helix chain 'LB' and resid 158 through 174 Processing helix chain 'LB' and resid 180 through 186 removed outlier: 3.697A pdb=" N GLULB 186 " --> pdb=" O VALLB 182 " (cutoff:3.500A) Processing helix chain 'MB' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAMB 34 " --> pdb=" O LYSMB 30 " (cutoff:3.500A) Processing helix chain 'MB' and resid 44 through 106 Processing helix chain 'MB' and resid 107 through 140 removed outlier: 3.630A pdb=" N THRMB 140 " --> pdb=" O METMB 136 " (cutoff:3.500A) Processing helix chain 'MB' and resid 145 through 161 Processing helix chain 'MB' and resid 188 through 198 Processing helix chain 'NB' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALANB 46 " --> pdb=" O ASPNB 42 " (cutoff:3.500A) Processing helix chain 'NB' and resid 49 through 82 removed outlier: 3.916A pdb=" N ILENB 54 " --> pdb=" O GLUNB 50 " (cutoff:3.500A) Processing helix chain 'NB' and resid 82 through 89 removed outlier: 3.685A pdb=" N METNB 89 " --> pdb=" O LEUNB 85 " (cutoff:3.500A) Processing helix chain 'NB' and resid 93 through 95 No H-bonds generated for 'chain 'NB' and resid 93 through 95' Processing helix chain 'NB' and resid 96 through 106 Processing helix chain 'NB' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILENB 119 " --> pdb=" O ALANB 115 " (cutoff:3.500A) Processing helix chain 'NB' and resid 133 through 140 Processing helix chain 'NB' and resid 145 through 152 Processing helix chain 'NB' and resid 158 through 174 Processing helix chain 'NB' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUNB 186 " --> pdb=" O VALNB 182 " (cutoff:3.500A) Processing helix chain 'OB' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAOB 34 " --> pdb=" O LYSOB 30 " (cutoff:3.500A) Processing helix chain 'OB' and resid 44 through 106 Processing helix chain 'OB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THROB 140 " --> pdb=" O METOB 136 " (cutoff:3.500A) Processing helix chain 'OB' and resid 145 through 161 Processing helix chain 'OB' and resid 188 through 198 Processing helix chain 'PB' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALAPB 46 " --> pdb=" O ASPPB 42 " (cutoff:3.500A) Processing helix chain 'PB' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEPB 54 " --> pdb=" O GLUPB 50 " (cutoff:3.500A) Processing helix chain 'PB' and resid 82 through 89 removed outlier: 3.683A pdb=" N METPB 89 " --> pdb=" O LEUPB 85 " (cutoff:3.500A) Processing helix chain 'PB' and resid 93 through 95 No H-bonds generated for 'chain 'PB' and resid 93 through 95' Processing helix chain 'PB' and resid 96 through 106 Processing helix chain 'PB' and resid 115 through 127 removed outlier: 3.912A pdb=" N ILEPB 119 " --> pdb=" O ALAPB 115 " (cutoff:3.500A) Processing helix chain 'PB' and resid 133 through 140 Processing helix chain 'PB' and resid 145 through 152 Processing helix chain 'PB' and resid 158 through 174 Processing helix chain 'PB' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUPB 186 " --> pdb=" O VALPB 182 " (cutoff:3.500A) Processing helix chain 'QB' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAQB 34 " --> pdb=" O LYSQB 30 " (cutoff:3.500A) Processing helix chain 'QB' and resid 44 through 106 Processing helix chain 'QB' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRQB 140 " --> pdb=" O METQB 136 " (cutoff:3.500A) Processing helix chain 'QB' and resid 145 through 161 Processing helix chain 'QB' and resid 188 through 198 Processing helix chain 'TA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALATA 46 " --> pdb=" O ASPTA 42 " (cutoff:3.500A) Processing helix chain 'TA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILETA 54 " --> pdb=" O GLUTA 50 " (cutoff:3.500A) Processing helix chain 'TA' and resid 82 through 89 removed outlier: 3.685A pdb=" N METTA 89 " --> pdb=" O LEUTA 85 " (cutoff:3.500A) Processing helix chain 'TA' and resid 93 through 95 No H-bonds generated for 'chain 'TA' and resid 93 through 95' Processing helix chain 'TA' and resid 96 through 106 Processing helix chain 'TA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILETA 119 " --> pdb=" O ALATA 115 " (cutoff:3.500A) Processing helix chain 'TA' and resid 133 through 140 Processing helix chain 'TA' and resid 145 through 152 Processing helix chain 'TA' and resid 158 through 174 Processing helix chain 'TA' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUTA 186 " --> pdb=" O VALTA 182 " (cutoff:3.500A) Processing helix chain 'SA' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALASA 34 " --> pdb=" O LYSSA 30 " (cutoff:3.500A) Processing helix chain 'SA' and resid 44 through 106 Processing helix chain 'SA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRSA 140 " --> pdb=" O METSA 136 " (cutoff:3.500A) Processing helix chain 'SA' and resid 145 through 161 Processing helix chain 'SA' and resid 188 through 198 Processing helix chain 'VA' and resid 7 through 46 removed outlier: 3.583A pdb=" N ALAVA 46 " --> pdb=" O ASPVA 42 " (cutoff:3.500A) Processing helix chain 'VA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEVA 54 " --> pdb=" O GLUVA 50 " (cutoff:3.500A) Processing helix chain 'VA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METVA 89 " --> pdb=" O LEUVA 85 " (cutoff:3.500A) Processing helix chain 'VA' and resid 93 through 95 No H-bonds generated for 'chain 'VA' and resid 93 through 95' Processing helix chain 'VA' and resid 96 through 106 Processing helix chain 'VA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEVA 119 " --> pdb=" O ALAVA 115 " (cutoff:3.500A) Processing helix chain 'VA' and resid 133 through 140 Processing helix chain 'VA' and resid 145 through 152 Processing helix chain 'VA' and resid 158 through 174 Processing helix chain 'VA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUVA 186 " --> pdb=" O VALVA 182 " (cutoff:3.500A) Processing helix chain 'UA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAUA 34 " --> pdb=" O LYSUA 30 " (cutoff:3.500A) Processing helix chain 'UA' and resid 44 through 106 Processing helix chain 'UA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRUA 140 " --> pdb=" O METUA 136 " (cutoff:3.500A) Processing helix chain 'UA' and resid 145 through 161 Processing helix chain 'UA' and resid 188 through 198 Processing helix chain 'XA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALAXA 46 " --> pdb=" O ASPXA 42 " (cutoff:3.500A) Processing helix chain 'XA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEXA 54 " --> pdb=" O GLUXA 50 " (cutoff:3.500A) Processing helix chain 'XA' and resid 82 through 89 removed outlier: 3.685A pdb=" N METXA 89 " --> pdb=" O LEUXA 85 " (cutoff:3.500A) Processing helix chain 'XA' and resid 93 through 95 No H-bonds generated for 'chain 'XA' and resid 93 through 95' Processing helix chain 'XA' and resid 96 through 106 Processing helix chain 'XA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEXA 119 " --> pdb=" O ALAXA 115 " (cutoff:3.500A) Processing helix chain 'XA' and resid 133 through 140 Processing helix chain 'XA' and resid 145 through 152 Processing helix chain 'XA' and resid 158 through 174 Processing helix chain 'XA' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUXA 186 " --> pdb=" O VALXA 182 " (cutoff:3.500A) Processing helix chain 'WA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAWA 34 " --> pdb=" O LYSWA 30 " (cutoff:3.500A) Processing helix chain 'WA' and resid 44 through 106 Processing helix chain 'WA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRWA 140 " --> pdb=" O METWA 136 " (cutoff:3.500A) Processing helix chain 'WA' and resid 145 through 161 Processing helix chain 'WA' and resid 188 through 198 Processing helix chain 'ZA' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALAZA 46 " --> pdb=" O ASPZA 42 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEZA 54 " --> pdb=" O GLUZA 50 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 82 through 89 removed outlier: 3.685A pdb=" N METZA 89 " --> pdb=" O LEUZA 85 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 93 through 95 No H-bonds generated for 'chain 'ZA' and resid 93 through 95' Processing helix chain 'ZA' and resid 96 through 106 Processing helix chain 'ZA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEZA 119 " --> pdb=" O ALAZA 115 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 133 through 140 Processing helix chain 'ZA' and resid 145 through 152 Processing helix chain 'ZA' and resid 158 through 174 Processing helix chain 'ZA' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUZA 186 " --> pdb=" O VALZA 182 " (cutoff:3.500A) Processing helix chain 'YA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAYA 34 " --> pdb=" O LYSYA 30 " (cutoff:3.500A) Processing helix chain 'YA' and resid 44 through 106 Processing helix chain 'YA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRYA 140 " --> pdb=" O METYA 136 " (cutoff:3.500A) Processing helix chain 'YA' and resid 145 through 161 Processing helix chain 'YA' and resid 188 through 198 Processing helix chain 'BA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALABA 46 " --> pdb=" O ASPBA 42 " (cutoff:3.500A) Processing helix chain 'BA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILEBA 54 " --> pdb=" O GLUBA 50 " (cutoff:3.500A) Processing helix chain 'BA' and resid 82 through 89 removed outlier: 3.683A pdb=" N METBA 89 " --> pdb=" O LEUBA 85 " (cutoff:3.500A) Processing helix chain 'BA' and resid 93 through 95 No H-bonds generated for 'chain 'BA' and resid 93 through 95' Processing helix chain 'BA' and resid 96 through 106 Processing helix chain 'BA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEBA 119 " --> pdb=" O ALABA 115 " (cutoff:3.500A) Processing helix chain 'BA' and resid 133 through 140 Processing helix chain 'BA' and resid 145 through 152 Processing helix chain 'BA' and resid 158 through 174 Processing helix chain 'BA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUBA 186 " --> pdb=" O VALBA 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA A 46 " --> pdb=" O ASP A 42 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE A 54 " --> pdb=" O GLU A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET A 89 " --> pdb=" O LEU A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 95 No H-bonds generated for 'chain 'A' and resid 93 through 95' Processing helix chain 'A' and resid 96 through 106 Processing helix chain 'A' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILE A 119 " --> pdb=" O ALA A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 133 through 140 Processing helix chain 'A' and resid 145 through 152 Processing helix chain 'A' and resid 158 through 174 Processing helix chain 'A' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU A 186 " --> pdb=" O VAL A 182 " (cutoff:3.500A) Processing helix chain 'CA' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALACA 34 " --> pdb=" O LYSCA 30 " (cutoff:3.500A) Processing helix chain 'CA' and resid 44 through 106 Processing helix chain 'CA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRCA 140 " --> pdb=" O METCA 136 " (cutoff:3.500A) Processing helix chain 'CA' and resid 145 through 161 Processing helix chain 'CA' and resid 188 through 198 Processing helix chain 'DA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALADA 46 " --> pdb=" O ASPDA 42 " (cutoff:3.500A) Processing helix chain 'DA' and resid 49 through 82 removed outlier: 3.916A pdb=" N ILEDA 54 " --> pdb=" O GLUDA 50 " (cutoff:3.500A) Processing helix chain 'DA' and resid 82 through 89 removed outlier: 3.685A pdb=" N METDA 89 " --> pdb=" O LEUDA 85 " (cutoff:3.500A) Processing helix chain 'DA' and resid 93 through 95 No H-bonds generated for 'chain 'DA' and resid 93 through 95' Processing helix chain 'DA' and resid 96 through 106 Processing helix chain 'DA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEDA 119 " --> pdb=" O ALADA 115 " (cutoff:3.500A) Processing helix chain 'DA' and resid 133 through 140 Processing helix chain 'DA' and resid 145 through 152 Processing helix chain 'DA' and resid 158 through 174 Processing helix chain 'DA' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUDA 186 " --> pdb=" O VALDA 182 " (cutoff:3.500A) Processing helix chain 'EA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAEA 34 " --> pdb=" O LYSEA 30 " (cutoff:3.500A) Processing helix chain 'EA' and resid 44 through 106 Processing helix chain 'EA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THREA 140 " --> pdb=" O METEA 136 " (cutoff:3.500A) Processing helix chain 'EA' and resid 145 through 161 Processing helix chain 'EA' and resid 188 through 198 Processing helix chain 'FA' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALAFA 46 " --> pdb=" O ASPFA 42 " (cutoff:3.500A) Processing helix chain 'FA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEFA 54 " --> pdb=" O GLUFA 50 " (cutoff:3.500A) Processing helix chain 'FA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METFA 89 " --> pdb=" O LEUFA 85 " (cutoff:3.500A) Processing helix chain 'FA' and resid 93 through 95 No H-bonds generated for 'chain 'FA' and resid 93 through 95' Processing helix chain 'FA' and resid 96 through 106 Processing helix chain 'FA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILEFA 119 " --> pdb=" O ALAFA 115 " (cutoff:3.500A) Processing helix chain 'FA' and resid 133 through 140 Processing helix chain 'FA' and resid 145 through 152 Processing helix chain 'FA' and resid 158 through 174 Processing helix chain 'FA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUFA 186 " --> pdb=" O VALFA 182 " (cutoff:3.500A) Processing helix chain 'GA' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALAGA 34 " --> pdb=" O LYSGA 30 " (cutoff:3.500A) Processing helix chain 'GA' and resid 44 through 106 Processing helix chain 'GA' and resid 107 through 140 removed outlier: 3.630A pdb=" N THRGA 140 " --> pdb=" O METGA 136 " (cutoff:3.500A) Processing helix chain 'GA' and resid 145 through 161 Processing helix chain 'GA' and resid 188 through 198 Processing helix chain 'HA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALAHA 46 " --> pdb=" O ASPHA 42 " (cutoff:3.500A) Processing helix chain 'HA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILEHA 54 " --> pdb=" O GLUHA 50 " (cutoff:3.500A) Processing helix chain 'HA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METHA 89 " --> pdb=" O LEUHA 85 " (cutoff:3.500A) Processing helix chain 'HA' and resid 93 through 95 No H-bonds generated for 'chain 'HA' and resid 93 through 95' Processing helix chain 'HA' and resid 96 through 106 Processing helix chain 'HA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEHA 119 " --> pdb=" O ALAHA 115 " (cutoff:3.500A) Processing helix chain 'HA' and resid 133 through 140 Processing helix chain 'HA' and resid 145 through 152 Processing helix chain 'HA' and resid 158 through 174 Processing helix chain 'HA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUHA 186 " --> pdb=" O VALHA 182 " (cutoff:3.500A) Processing helix chain 'IA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAIA 34 " --> pdb=" O LYSIA 30 " (cutoff:3.500A) Processing helix chain 'IA' and resid 44 through 106 Processing helix chain 'IA' and resid 107 through 140 removed outlier: 3.630A pdb=" N THRIA 140 " --> pdb=" O METIA 136 " (cutoff:3.500A) Processing helix chain 'IA' and resid 145 through 161 Processing helix chain 'IA' and resid 188 through 198 Processing helix chain 'JA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALAJA 46 " --> pdb=" O ASPJA 42 " (cutoff:3.500A) Processing helix chain 'JA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILEJA 54 " --> pdb=" O GLUJA 50 " (cutoff:3.500A) Processing helix chain 'JA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METJA 89 " --> pdb=" O LEUJA 85 " (cutoff:3.500A) Processing helix chain 'JA' and resid 93 through 95 No H-bonds generated for 'chain 'JA' and resid 93 through 95' Processing helix chain 'JA' and resid 96 through 106 Processing helix chain 'JA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEJA 119 " --> pdb=" O ALAJA 115 " (cutoff:3.500A) Processing helix chain 'JA' and resid 133 through 140 Processing helix chain 'JA' and resid 145 through 152 Processing helix chain 'JA' and resid 158 through 174 Processing helix chain 'JA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUJA 186 " --> pdb=" O VALJA 182 " (cutoff:3.500A) Processing helix chain 'KA' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALAKA 34 " --> pdb=" O LYSKA 30 " (cutoff:3.500A) Processing helix chain 'KA' and resid 44 through 106 Processing helix chain 'KA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRKA 140 " --> pdb=" O METKA 136 " (cutoff:3.500A) Processing helix chain 'KA' and resid 145 through 161 Processing helix chain 'KA' and resid 188 through 198 Processing helix chain 'LA' and resid 7 through 46 removed outlier: 3.586A pdb=" N ALALA 46 " --> pdb=" O ASPLA 42 " (cutoff:3.500A) Processing helix chain 'LA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILELA 54 " --> pdb=" O GLULA 50 " (cutoff:3.500A) Processing helix chain 'LA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METLA 89 " --> pdb=" O LEULA 85 " (cutoff:3.500A) Processing helix chain 'LA' and resid 93 through 95 No H-bonds generated for 'chain 'LA' and resid 93 through 95' Processing helix chain 'LA' and resid 96 through 106 Processing helix chain 'LA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILELA 119 " --> pdb=" O ALALA 115 " (cutoff:3.500A) Processing helix chain 'LA' and resid 133 through 140 Processing helix chain 'LA' and resid 145 through 152 Processing helix chain 'LA' and resid 158 through 174 Processing helix chain 'LA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLULA 186 " --> pdb=" O VALLA 182 " (cutoff:3.500A) Processing helix chain 'MA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAMA 34 " --> pdb=" O LYSMA 30 " (cutoff:3.500A) Processing helix chain 'MA' and resid 44 through 106 Processing helix chain 'MA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRMA 140 " --> pdb=" O METMA 136 " (cutoff:3.500A) Processing helix chain 'MA' and resid 145 through 161 Processing helix chain 'MA' and resid 188 through 198 Processing helix chain 'NA' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALANA 46 " --> pdb=" O ASPNA 42 " (cutoff:3.500A) Processing helix chain 'NA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILENA 54 " --> pdb=" O GLUNA 50 " (cutoff:3.500A) Processing helix chain 'NA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METNA 89 " --> pdb=" O LEUNA 85 " (cutoff:3.500A) Processing helix chain 'NA' and resid 93 through 95 No H-bonds generated for 'chain 'NA' and resid 93 through 95' Processing helix chain 'NA' and resid 96 through 106 Processing helix chain 'NA' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILENA 119 " --> pdb=" O ALANA 115 " (cutoff:3.500A) Processing helix chain 'NA' and resid 133 through 140 Processing helix chain 'NA' and resid 145 through 152 Processing helix chain 'NA' and resid 158 through 174 Processing helix chain 'NA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLUNA 186 " --> pdb=" O VALNA 182 " (cutoff:3.500A) Processing helix chain 'OA' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALAOA 34 " --> pdb=" O LYSOA 30 " (cutoff:3.500A) Processing helix chain 'OA' and resid 44 through 106 Processing helix chain 'OA' and resid 107 through 140 removed outlier: 3.630A pdb=" N THROA 140 " --> pdb=" O METOA 136 " (cutoff:3.500A) Processing helix chain 'OA' and resid 145 through 161 Processing helix chain 'OA' and resid 188 through 198 Processing helix chain 'PA' and resid 7 through 46 removed outlier: 3.583A pdb=" N ALAPA 46 " --> pdb=" O ASPPA 42 " (cutoff:3.500A) Processing helix chain 'PA' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILEPA 54 " --> pdb=" O GLUPA 50 " (cutoff:3.500A) Processing helix chain 'PA' and resid 82 through 89 removed outlier: 3.684A pdb=" N METPA 89 " --> pdb=" O LEUPA 85 " (cutoff:3.500A) Processing helix chain 'PA' and resid 93 through 95 No H-bonds generated for 'chain 'PA' and resid 93 through 95' Processing helix chain 'PA' and resid 96 through 106 Processing helix chain 'PA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILEPA 119 " --> pdb=" O ALAPA 115 " (cutoff:3.500A) Processing helix chain 'PA' and resid 133 through 140 Processing helix chain 'PA' and resid 145 through 152 Processing helix chain 'PA' and resid 158 through 174 Processing helix chain 'PA' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLUPA 186 " --> pdb=" O VALPA 182 " (cutoff:3.500A) Processing helix chain 'QA' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALAQA 34 " --> pdb=" O LYSQA 30 " (cutoff:3.500A) Processing helix chain 'QA' and resid 44 through 106 Processing helix chain 'QA' and resid 107 through 140 removed outlier: 3.629A pdb=" N THRQA 140 " --> pdb=" O METQA 136 " (cutoff:3.500A) Processing helix chain 'QA' and resid 145 through 161 Processing helix chain 'QA' and resid 188 through 198 Processing helix chain 'RA' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALARA 46 " --> pdb=" O ASPRA 42 " (cutoff:3.500A) Processing helix chain 'RA' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILERA 54 " --> pdb=" O GLURA 50 " (cutoff:3.500A) Processing helix chain 'RA' and resid 82 through 89 removed outlier: 3.685A pdb=" N METRA 89 " --> pdb=" O LEURA 85 " (cutoff:3.500A) Processing helix chain 'RA' and resid 93 through 95 No H-bonds generated for 'chain 'RA' and resid 93 through 95' Processing helix chain 'RA' and resid 96 through 106 Processing helix chain 'RA' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILERA 119 " --> pdb=" O ALARA 115 " (cutoff:3.500A) Processing helix chain 'RA' and resid 133 through 140 Processing helix chain 'RA' and resid 145 through 152 Processing helix chain 'RA' and resid 158 through 174 Processing helix chain 'RA' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLURA 186 " --> pdb=" O VALRA 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALA B 34 " --> pdb=" O LYS B 30 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 106 Processing helix chain 'B' and resid 107 through 140 removed outlier: 3.629A pdb=" N THR B 140 " --> pdb=" O MET B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 161 Processing helix chain 'B' and resid 188 through 198 Processing helix chain 'C' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALA C 46 " --> pdb=" O ASP C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILE C 54 " --> pdb=" O GLU C 50 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET C 89 " --> pdb=" O LEU C 85 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 95 No H-bonds generated for 'chain 'C' and resid 93 through 95' Processing helix chain 'C' and resid 96 through 106 Processing helix chain 'C' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE C 119 " --> pdb=" O ALA C 115 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 140 Processing helix chain 'C' and resid 145 through 152 Processing helix chain 'C' and resid 158 through 174 Processing helix chain 'C' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU C 186 " --> pdb=" O VAL C 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALA D 34 " --> pdb=" O LYS D 30 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 106 Processing helix chain 'D' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR D 140 " --> pdb=" O MET D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 145 through 161 Processing helix chain 'D' and resid 188 through 198 Processing helix chain 'E' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALA E 46 " --> pdb=" O ASP E 42 " (cutoff:3.500A) Processing helix chain 'E' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILE E 54 " --> pdb=" O GLU E 50 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 89 removed outlier: 3.683A pdb=" N MET E 89 " --> pdb=" O LEU E 85 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 95 No H-bonds generated for 'chain 'E' and resid 93 through 95' Processing helix chain 'E' and resid 96 through 106 Processing helix chain 'E' and resid 115 through 127 removed outlier: 3.912A pdb=" N ILE E 119 " --> pdb=" O ALA E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 133 through 140 Processing helix chain 'E' and resid 145 through 152 Processing helix chain 'E' and resid 158 through 174 Processing helix chain 'E' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU E 186 " --> pdb=" O VAL E 182 " (cutoff:3.500A) Processing helix chain 'F' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALA F 34 " --> pdb=" O LYS F 30 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 106 Processing helix chain 'F' and resid 107 through 140 removed outlier: 3.629A pdb=" N THR F 140 " --> pdb=" O MET F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 145 through 161 Processing helix chain 'F' and resid 188 through 198 Processing helix chain 'G' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA G 46 " --> pdb=" O ASP G 42 " (cutoff:3.500A) Processing helix chain 'G' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE G 54 " --> pdb=" O GLU G 50 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET G 89 " --> pdb=" O LEU G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 95 No H-bonds generated for 'chain 'G' and resid 93 through 95' Processing helix chain 'G' and resid 96 through 106 Processing helix chain 'G' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILE G 119 " --> pdb=" O ALA G 115 " (cutoff:3.500A) Processing helix chain 'G' and resid 133 through 140 Processing helix chain 'G' and resid 145 through 152 Processing helix chain 'G' and resid 158 through 174 Processing helix chain 'G' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLU G 186 " --> pdb=" O VAL G 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALA H 34 " --> pdb=" O LYS H 30 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 106 Processing helix chain 'H' and resid 107 through 140 removed outlier: 3.628A pdb=" N THR H 140 " --> pdb=" O MET H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 145 through 161 Processing helix chain 'H' and resid 188 through 198 Processing helix chain 'I' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALA I 46 " --> pdb=" O ASP I 42 " (cutoff:3.500A) Processing helix chain 'I' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILE I 54 " --> pdb=" O GLU I 50 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET I 89 " --> pdb=" O LEU I 85 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 95 No H-bonds generated for 'chain 'I' and resid 93 through 95' Processing helix chain 'I' and resid 96 through 106 Processing helix chain 'I' and resid 115 through 127 removed outlier: 3.912A pdb=" N ILE I 119 " --> pdb=" O ALA I 115 " (cutoff:3.500A) Processing helix chain 'I' and resid 133 through 140 Processing helix chain 'I' and resid 145 through 152 Processing helix chain 'I' and resid 158 through 174 Processing helix chain 'I' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU I 186 " --> pdb=" O VAL I 182 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALA J 34 " --> pdb=" O LYS J 30 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 106 Processing helix chain 'J' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR J 140 " --> pdb=" O MET J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 145 through 161 Processing helix chain 'J' and resid 188 through 198 Processing helix chain 'K' and resid 7 through 46 removed outlier: 3.586A pdb=" N ALA K 46 " --> pdb=" O ASP K 42 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE K 54 " --> pdb=" O GLU K 50 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET K 89 " --> pdb=" O LEU K 85 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 95 No H-bonds generated for 'chain 'K' and resid 93 through 95' Processing helix chain 'K' and resid 96 through 106 Processing helix chain 'K' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 133 through 140 Processing helix chain 'K' and resid 145 through 152 Processing helix chain 'K' and resid 158 through 174 Processing helix chain 'K' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLU K 186 " --> pdb=" O VAL K 182 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALA L 34 " --> pdb=" O LYS L 30 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 106 Processing helix chain 'L' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR L 140 " --> pdb=" O MET L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 145 through 161 Processing helix chain 'L' and resid 188 through 198 Processing helix chain 'M' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA M 46 " --> pdb=" O ASP M 42 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE M 54 " --> pdb=" O GLU M 50 " (cutoff:3.500A) Processing helix chain 'M' and resid 82 through 89 removed outlier: 3.685A pdb=" N MET M 89 " --> pdb=" O LEU M 85 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 95 No H-bonds generated for 'chain 'M' and resid 93 through 95' Processing helix chain 'M' and resid 96 through 106 Processing helix chain 'M' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE M 119 " --> pdb=" O ALA M 115 " (cutoff:3.500A) Processing helix chain 'M' and resid 133 through 140 Processing helix chain 'M' and resid 145 through 152 Processing helix chain 'M' and resid 158 through 174 Processing helix chain 'M' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU M 186 " --> pdb=" O VAL M 182 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALA N 34 " --> pdb=" O LYS N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 106 Processing helix chain 'N' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR N 140 " --> pdb=" O MET N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 145 through 161 Processing helix chain 'N' and resid 188 through 198 Processing helix chain 'O' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA O 46 " --> pdb=" O ASP O 42 " (cutoff:3.500A) Processing helix chain 'O' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILE O 54 " --> pdb=" O GLU O 50 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET O 89 " --> pdb=" O LEU O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 93 through 95 No H-bonds generated for 'chain 'O' and resid 93 through 95' Processing helix chain 'O' and resid 96 through 106 Processing helix chain 'O' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILE O 119 " --> pdb=" O ALA O 115 " (cutoff:3.500A) Processing helix chain 'O' and resid 133 through 140 Processing helix chain 'O' and resid 145 through 152 Processing helix chain 'O' and resid 158 through 174 Processing helix chain 'O' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU O 186 " --> pdb=" O VAL O 182 " (cutoff:3.500A) Processing helix chain 'P' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALA P 34 " --> pdb=" O LYS P 30 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 106 Processing helix chain 'P' and resid 107 through 140 removed outlier: 3.629A pdb=" N THR P 140 " --> pdb=" O MET P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 161 Processing helix chain 'P' and resid 188 through 198 Processing helix chain 'Q' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA Q 46 " --> pdb=" O ASP Q 42 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE Q 54 " --> pdb=" O GLU Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET Q 89 " --> pdb=" O LEU Q 85 " (cutoff:3.500A) Processing helix chain 'Q' and resid 93 through 95 No H-bonds generated for 'chain 'Q' and resid 93 through 95' Processing helix chain 'Q' and resid 96 through 106 Processing helix chain 'Q' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE Q 119 " --> pdb=" O ALA Q 115 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 140 Processing helix chain 'Q' and resid 145 through 152 Processing helix chain 'Q' and resid 158 through 174 Processing helix chain 'Q' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLU Q 186 " --> pdb=" O VAL Q 182 " (cutoff:3.500A) Processing helix chain 'R' and resid 4 through 43 removed outlier: 3.558A pdb=" N ALA R 34 " --> pdb=" O LYS R 30 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 106 Processing helix chain 'R' and resid 107 through 140 removed outlier: 3.629A pdb=" N THR R 140 " --> pdb=" O MET R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 145 through 161 Processing helix chain 'R' and resid 188 through 198 Processing helix chain 'S' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALA S 46 " --> pdb=" O ASP S 42 " (cutoff:3.500A) Processing helix chain 'S' and resid 49 through 82 removed outlier: 3.919A pdb=" N ILE S 54 " --> pdb=" O GLU S 50 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET S 89 " --> pdb=" O LEU S 85 " (cutoff:3.500A) Processing helix chain 'S' and resid 93 through 95 No H-bonds generated for 'chain 'S' and resid 93 through 95' Processing helix chain 'S' and resid 96 through 106 Processing helix chain 'S' and resid 115 through 127 removed outlier: 3.912A pdb=" N ILE S 119 " --> pdb=" O ALA S 115 " (cutoff:3.500A) Processing helix chain 'S' and resid 133 through 140 Processing helix chain 'S' and resid 145 through 152 Processing helix chain 'S' and resid 158 through 174 Processing helix chain 'S' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU S 186 " --> pdb=" O VAL S 182 " (cutoff:3.500A) Processing helix chain 'T' and resid 4 through 43 removed outlier: 3.556A pdb=" N ALA T 34 " --> pdb=" O LYS T 30 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 106 Processing helix chain 'T' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR T 140 " --> pdb=" O MET T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 145 through 161 Processing helix chain 'T' and resid 188 through 198 Processing helix chain 'V' and resid 7 through 46 removed outlier: 3.585A pdb=" N ALA V 46 " --> pdb=" O ASP V 42 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 82 removed outlier: 3.917A pdb=" N ILE V 54 " --> pdb=" O GLU V 50 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 89 removed outlier: 3.683A pdb=" N MET V 89 " --> pdb=" O LEU V 85 " (cutoff:3.500A) Processing helix chain 'V' and resid 93 through 95 No H-bonds generated for 'chain 'V' and resid 93 through 95' Processing helix chain 'V' and resid 96 through 106 Processing helix chain 'V' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE V 119 " --> pdb=" O ALA V 115 " (cutoff:3.500A) Processing helix chain 'V' and resid 133 through 140 Processing helix chain 'V' and resid 145 through 152 Processing helix chain 'V' and resid 158 through 174 Processing helix chain 'V' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU V 186 " --> pdb=" O VAL V 182 " (cutoff:3.500A) Processing helix chain 'W' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALA W 34 " --> pdb=" O LYS W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 106 Processing helix chain 'W' and resid 107 through 140 removed outlier: 3.630A pdb=" N THR W 140 " --> pdb=" O MET W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 161 Processing helix chain 'W' and resid 188 through 198 Processing helix chain 'X' and resid 7 through 46 removed outlier: 3.586A pdb=" N ALA X 46 " --> pdb=" O ASP X 42 " (cutoff:3.500A) Processing helix chain 'X' and resid 49 through 82 removed outlier: 3.918A pdb=" N ILE X 54 " --> pdb=" O GLU X 50 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 89 removed outlier: 3.685A pdb=" N MET X 89 " --> pdb=" O LEU X 85 " (cutoff:3.500A) Processing helix chain 'X' and resid 93 through 95 No H-bonds generated for 'chain 'X' and resid 93 through 95' Processing helix chain 'X' and resid 96 through 106 Processing helix chain 'X' and resid 115 through 127 removed outlier: 3.911A pdb=" N ILE X 119 " --> pdb=" O ALA X 115 " (cutoff:3.500A) Processing helix chain 'X' and resid 133 through 140 Processing helix chain 'X' and resid 145 through 152 Processing helix chain 'X' and resid 158 through 174 Processing helix chain 'X' and resid 180 through 186 removed outlier: 3.698A pdb=" N GLU X 186 " --> pdb=" O VAL X 182 " (cutoff:3.500A) Processing helix chain 'Y' and resid 4 through 43 removed outlier: 3.557A pdb=" N ALA Y 34 " --> pdb=" O LYS Y 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 106 Processing helix chain 'Y' and resid 107 through 140 removed outlier: 3.628A pdb=" N THR Y 140 " --> pdb=" O MET Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 145 through 161 Processing helix chain 'Y' and resid 188 through 198 Processing helix chain 'Z' and resid 7 through 46 removed outlier: 3.584A pdb=" N ALA Z 46 " --> pdb=" O ASP Z 42 " (cutoff:3.500A) Processing helix chain 'Z' and resid 49 through 82 removed outlier: 3.916A pdb=" N ILE Z 54 " --> pdb=" O GLU Z 50 " (cutoff:3.500A) Processing helix chain 'Z' and resid 82 through 89 removed outlier: 3.684A pdb=" N MET Z 89 " --> pdb=" O LEU Z 85 " (cutoff:3.500A) Processing helix chain 'Z' and resid 93 through 95 No H-bonds generated for 'chain 'Z' and resid 93 through 95' Processing helix chain 'Z' and resid 96 through 106 Processing helix chain 'Z' and resid 115 through 127 removed outlier: 3.910A pdb=" N ILE Z 119 " --> pdb=" O ALA Z 115 " (cutoff:3.500A) Processing helix chain 'Z' and resid 133 through 140 Processing helix chain 'Z' and resid 145 through 152 Processing helix chain 'Z' and resid 158 through 174 Processing helix chain 'Z' and resid 180 through 186 removed outlier: 3.699A pdb=" N GLU Z 186 " --> pdb=" O VAL Z 182 " (cutoff:3.500A) 8433 hydrogen bonds defined for protein. 25299 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: 37.86 Time building geometry restraints manager: 32.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 31786 1.34 - 1.46: 13610 1.46 - 1.58: 47798 1.58 - 1.69: 0 1.69 - 1.81: 1122 Bond restraints: 94316 Sorted by residual: bond pdb=" N VALHA 162 " pdb=" CA VALHA 162 " ideal model delta sigma weight residual 1.461 1.495 -0.034 1.19e-02 7.06e+03 8.29e+00 bond pdb=" N VAL O 162 " pdb=" CA VAL O 162 " ideal model delta sigma weight residual 1.461 1.494 -0.034 1.19e-02 7.06e+03 8.00e+00 bond pdb=" N VALDA 162 " pdb=" CA VALDA 162 " ideal model delta sigma weight residual 1.461 1.494 -0.034 1.19e-02 7.06e+03 8.00e+00 bond pdb=" N VALZA 162 " pdb=" CA VALZA 162 " ideal model delta sigma weight residual 1.461 1.494 -0.034 1.19e-02 7.06e+03 8.00e+00 bond pdb=" N VALDB 162 " pdb=" CA VALDB 162 " ideal model delta sigma weight residual 1.461 1.494 -0.034 1.19e-02 7.06e+03 7.98e+00 ... (remaining 94311 not shown) Histogram of bond angle deviations from ideal: 98.46 - 105.56: 1120 105.56 - 112.66: 52292 112.66 - 119.77: 29837 119.77 - 126.87: 42961 126.87 - 133.98: 474 Bond angle restraints: 126684 Sorted by residual: angle pdb=" CA SERBB 181 " pdb=" CB SERBB 181 " pdb=" OG SERBB 181 " ideal model delta sigma weight residual 111.10 117.61 -6.51 2.00e+00 2.50e-01 1.06e+01 angle pdb=" CA SERBA 181 " pdb=" CB SERBA 181 " pdb=" OG SERBA 181 " ideal model delta sigma weight residual 111.10 117.60 -6.50 2.00e+00 2.50e-01 1.06e+01 angle pdb=" CA SER V 181 " pdb=" CB SER V 181 " pdb=" OG SER V 181 " ideal model delta sigma weight residual 111.10 117.60 -6.50 2.00e+00 2.50e-01 1.06e+01 angle pdb=" CA SERJB 181 " pdb=" CB SERJB 181 " pdb=" OG SERJB 181 " ideal model delta sigma weight residual 111.10 117.59 -6.49 2.00e+00 2.50e-01 1.05e+01 angle pdb=" CA SERDB 181 " pdb=" CB SERDB 181 " pdb=" OG SERDB 181 " ideal model delta sigma weight residual 111.10 117.58 -6.48 2.00e+00 2.50e-01 1.05e+01 ... (remaining 126679 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.90: 54675 17.90 - 35.80: 4145 35.80 - 53.70: 816 53.70 - 71.60: 68 71.60 - 89.50: 170 Dihedral angle restraints: 59874 sinusoidal: 24038 harmonic: 35836 Sorted by residual: dihedral pdb=" CB GLUNA 178 " pdb=" CG GLUNA 178 " pdb=" CD GLUNA 178 " pdb=" OE1 GLUNA 178 " ideal model delta sinusoidal sigma weight residual 0.00 89.50 -89.50 1 3.00e+01 1.11e-03 1.06e+01 dihedral pdb=" CB GLU G 178 " pdb=" CG GLU G 178 " pdb=" CD GLU G 178 " pdb=" OE1 GLU G 178 " ideal model delta sinusoidal sigma weight residual 0.00 89.49 -89.49 1 3.00e+01 1.11e-03 1.06e+01 dihedral pdb=" CB GLUFA 178 " pdb=" CG GLUFA 178 " pdb=" CD GLUFA 178 " pdb=" OE1 GLUFA 178 " ideal model delta sinusoidal sigma weight residual 0.00 89.48 -89.48 1 3.00e+01 1.11e-03 1.06e+01 ... (remaining 59871 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 12420 0.040 - 0.080: 1895 0.080 - 0.120: 577 0.120 - 0.159: 68 0.159 - 0.199: 68 Chirality restraints: 15028 Sorted by residual: chirality pdb=" CA VALZA 162 " pdb=" N VALZA 162 " pdb=" C VALZA 162 " pdb=" CB VALZA 162 " both_signs ideal model delta sigma weight residual False 2.44 2.64 -0.20 2.00e-01 2.50e+01 9.92e-01 chirality pdb=" CA LEUHA 161 " pdb=" N LEUHA 161 " pdb=" C LEUHA 161 " pdb=" CB LEUHA 161 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 9.86e-01 chirality pdb=" CA LEUPB 161 " pdb=" N LEUPB 161 " pdb=" C LEUPB 161 " pdb=" CB LEUPB 161 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 9.74e-01 ... (remaining 15025 not shown) Planarity restraints: 16218 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU H 125 " -0.006 2.00e-02 2.50e+03 1.16e-02 1.35e+00 pdb=" C LEU H 125 " 0.020 2.00e-02 2.50e+03 pdb=" O LEU H 125 " -0.008 2.00e-02 2.50e+03 pdb=" N ASP H 126 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU N 125 " -0.006 2.00e-02 2.50e+03 1.16e-02 1.34e+00 pdb=" C LEU N 125 " 0.020 2.00e-02 2.50e+03 pdb=" O LEU N 125 " -0.008 2.00e-02 2.50e+03 pdb=" N ASP N 126 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU J 125 " -0.006 2.00e-02 2.50e+03 1.16e-02 1.34e+00 pdb=" C LEU J 125 " 0.020 2.00e-02 2.50e+03 pdb=" O LEU J 125 " -0.008 2.00e-02 2.50e+03 pdb=" N ASP J 126 " -0.007 2.00e-02 2.50e+03 ... (remaining 16215 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 20546 2.79 - 3.32: 100159 3.32 - 3.85: 157936 3.85 - 4.37: 178041 4.37 - 4.90: 308765 Nonbonded interactions: 765447 Sorted by model distance: nonbonded pdb=" O THRIA 143 " pdb=" OD1 ASN F 60 " model vdw 2.263 3.040 nonbonded pdb=" OD1 ASPOB 150 " pdb=" NH2 ARGCA 49 " model vdw 2.270 2.520 nonbonded pdb=" OD1 ASPCA 150 " pdb=" NH2 ARG T 49 " model vdw 2.274 2.520 nonbonded pdb=" OD1 ASPEA 150 " pdb=" NH2 ARG P 49 " model vdw 2.276 2.520 nonbonded pdb=" NH2 ARGGB 49 " pdb=" OD1 ASP B 150 " model vdw 2.277 2.520 ... (remaining 765442 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 'BA' selection = chain 'BB' selection = chain 'C' selection = chain 'DA' selection = chain 'DB' selection = chain 'E' selection = chain 'FA' selection = chain 'FB' selection = chain 'G' selection = chain 'HA' selection = chain 'HB' selection = chain 'I' selection = chain 'JA' selection = chain 'JB' selection = chain 'K' selection = chain 'LA' selection = chain 'LB' selection = chain 'M' selection = chain 'NA' selection = chain 'NB' selection = chain 'O' selection = chain 'PA' selection = chain 'PB' selection = chain 'Q' selection = chain 'RA' selection = chain 'S' selection = chain 'TA' selection = chain 'V' selection = chain 'VA' selection = chain 'X' selection = chain 'XA' selection = chain 'Z' selection = chain 'ZA' } ncs_group { reference = chain 'AA' selection = chain 'AB' selection = chain 'B' selection = chain 'CA' selection = chain 'CB' selection = chain 'D' selection = chain 'EA' selection = chain 'EB' selection = chain 'F' selection = chain 'GA' selection = chain 'GB' selection = chain 'H' selection = chain 'IA' selection = chain 'IB' selection = chain 'J' selection = chain 'KA' selection = chain 'KB' selection = chain 'L' selection = chain 'MA' selection = chain 'MB' selection = chain 'N' selection = chain 'OA' selection = chain 'OB' selection = chain 'P' selection = chain 'QA' selection = chain 'QB' selection = chain 'R' selection = chain 'SA' selection = chain 'T' selection = chain 'UA' selection = chain 'W' selection = chain 'WA' selection = chain 'Y' selection = chain 'YA' } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.020 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 12.490 Check model and map are aligned: 1.020 Set scattering table: 0.630 Process input model: 189.350 Find NCS groups from input model: 5.820 Set up NCS constraints: 1.700 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 217.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5453 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 94316 Z= 0.224 Angle : 0.512 6.511 126684 Z= 0.329 Chirality : 0.036 0.199 15028 Planarity : 0.002 0.016 16218 Dihedral : 14.115 89.500 36278 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.14 % Favored : 98.86 % Rotamer: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.07), residues: 11900 helix: 0.68 (0.05), residues: 10030 sheet: None (None), residues: 0 loop : -2.33 (0.12), residues: 1870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP C 105 HIS 0.004 0.001 HISFB 58 PHE 0.014 0.001 PHEKB 122 TYR 0.006 0.001 TYRFA 173 ARG 0.002 0.000 ARGIB 78 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3630 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3630 time to evaluate : 8.267 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: CB 115 MET cc_start: 0.6060 (mmp) cc_final: 0.5803 (mmm) REVERT: GB 192 LEU cc_start: 0.7393 (mt) cc_final: 0.6800 (mt) REVERT: HB 160 ILE cc_start: 0.6675 (mt) cc_final: 0.6265 (mp) REVERT: JB 34 GLN cc_start: 0.7312 (mt0) cc_final: 0.6782 (mt0) REVERT: VA 6 PHE cc_start: 0.5769 (t80) cc_final: 0.5547 (t80) REVERT: VA 160 ILE cc_start: 0.6883 (mt) cc_final: 0.6223 (mp) REVERT: XA 85 LEU cc_start: 0.8928 (tp) cc_final: 0.8677 (tp) REVERT: XA 98 GLU cc_start: 0.7192 (tt0) cc_final: 0.6614 (tt0) REVERT: WA 115 MET cc_start: 0.4655 (mmp) cc_final: 0.4273 (mmm) REVERT: ZA 50 GLU cc_start: 0.5941 (tp30) cc_final: 0.5712 (tp30) REVERT: YA 135 THR cc_start: 0.4485 (m) cc_final: 0.4235 (m) REVERT: DA 40 ILE cc_start: 0.8418 (mt) cc_final: 0.8176 (mt) REVERT: FA 75 TYR cc_start: 0.5991 (m-10) cc_final: 0.4980 (m-10) REVERT: FA 98 GLU cc_start: 0.6684 (tt0) cc_final: 0.6370 (tt0) REVERT: FA 100 VAL cc_start: 0.8415 (t) cc_final: 0.8213 (p) REVERT: JA 35 LYS cc_start: 0.7523 (mttt) cc_final: 0.7135 (mttt) REVERT: NA 59 ILE cc_start: 0.7709 (mm) cc_final: 0.7473 (mm) REVERT: PA 54 ILE cc_start: 0.6173 (mm) cc_final: 0.5707 (mm) REVERT: QA 47 VAL cc_start: 0.6693 (t) cc_final: 0.4878 (t) REVERT: B 115 MET cc_start: 0.6099 (mmp) cc_final: 0.5687 (mmt) REVERT: K 110 LEU cc_start: 0.6509 (mt) cc_final: 0.6251 (mt) REVERT: K 118 LYS cc_start: 0.6979 (tppt) cc_final: 0.6754 (tppt) REVERT: L 115 MET cc_start: 0.7621 (mmp) cc_final: 0.7098 (mmp) REVERT: S 111 GLN cc_start: 0.7732 (tt0) cc_final: 0.7513 (tt0) REVERT: T 115 MET cc_start: 0.7376 (mmp) cc_final: 0.6684 (mmt) REVERT: W 47 VAL cc_start: 0.6756 (t) cc_final: 0.5582 (t) REVERT: W 115 MET cc_start: 0.6912 (mmp) cc_final: 0.6654 (mmt) REVERT: X 44 LEU cc_start: 0.5623 (mt) cc_final: 0.5372 (mt) outliers start: 0 outliers final: 0 residues processed: 3630 average time/residue: 0.8784 time to fit residues: 5316.3469 Evaluate side-chains 2880 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2880 time to evaluate : 7.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 1004 optimal weight: 1.9990 chunk 901 optimal weight: 0.0170 chunk 500 optimal weight: 5.9990 chunk 308 optimal weight: 0.3980 chunk 608 optimal weight: 6.9990 chunk 481 optimal weight: 0.6980 chunk 932 optimal weight: 5.9990 chunk 360 optimal weight: 3.9990 chunk 567 optimal weight: 6.9990 chunk 694 optimal weight: 9.9990 chunk 1080 optimal weight: 30.0000 overall best weight: 1.4222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 10 ASN AA 41 GLN ** AA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 41 GLN AB 64 ASN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 165 ASN AB 190 GLN BB 34 GLN BB 58 HIS BB 172 ASN CB 10 ASN ** CB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 190 GLN DB 58 HIS DB 172 ASN EB 10 ASN EB 41 GLN EB 60 ASN EB 121 GLN EB 148 GLN EB 165 ASN FB 58 HIS FB 111 GLN FB 145 ASN FB 150 HIS FB 172 ASN GB 10 ASN GB 41 GLN ** GB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 121 GLN ** GB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 58 HIS HB 111 GLN HB 172 ASN IB 41 GLN JB 172 ASN KB 41 GLN KB 60 ASN KB 165 ASN KB 190 GLN LB 58 HIS LB 87 GLN LB 172 ASN MB 10 ASN MB 41 GLN ** MB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 58 HIS NB 172 ASN OB 41 GLN OB 60 ASN ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 121 GLN PB 111 GLN PB 150 HIS PB 172 ASN QB 10 ASN QB 41 GLN QB 51 HIS ** QB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 58 HIS TA 172 ASN SA 41 GLN ** SA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 58 HIS VA 172 ASN UA 10 ASN UA 41 GLN UA 60 ASN ** UA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 165 ASN XA 172 ASN WA 10 ASN WA 41 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 190 GLN ZA 58 HIS ZA 172 ASN YA 10 ASN YA 41 GLN YA 60 ASN YA 165 ASN BA 145 ASN BA 150 HIS BA 172 ASN A 87 GLN A 172 ASN CA 10 ASN CA 41 GLN CA 51 HIS CA 60 ASN ** CA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 121 GLN CA 165 ASN DA 111 GLN DA 172 ASN EA 10 ASN EA 60 ASN EA 61 GLN EA 121 GLN EA 165 ASN FA 172 ASN GA 10 ASN GA 41 GLN GA 60 ASN GA 120 HIS GA 131 GLN GA 165 ASN HA 111 GLN HA 172 ASN IA 41 GLN ** IA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 121 GLN IA 146 GLN JA 87 GLN JA 150 HIS JA 172 ASN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 121 GLN LA 111 GLN LA 172 ASN MA 10 ASN MA 41 GLN MA 60 ASN MA 61 GLN MA 121 GLN MA 165 ASN NA 172 ASN OA 10 ASN ** OA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 121 GLN ** OA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 111 GLN PA 172 ASN QA 10 ASN QA 41 GLN QA 51 HIS QA 61 GLN QA 121 GLN QA 165 ASN RA 58 HIS RA 150 HIS RA 172 ASN B 10 ASN B 41 GLN B 51 HIS ** B 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 64 ASN B 165 ASN B 190 GLN ** C 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 58 HIS C 172 ASN D 41 GLN D 60 ASN D 165 ASN ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 145 ASN E 172 ASN F 41 GLN F 60 ASN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 131 GLN F 165 ASN G 111 GLN G 172 ASN H 10 ASN H 41 GLN H 60 ASN H 165 ASN I 150 HIS I 172 ASN J 10 ASN J 41 GLN J 60 ASN J 61 GLN J 121 GLN J 165 ASN K 172 ASN L 41 GLN L 64 ASN L 165 ASN M 87 GLN M 172 ASN N 60 ASN ** N 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 111 GLN O 172 ASN P 10 ASN P 41 GLN P 51 HIS P 60 ASN P 165 ASN Q 58 HIS Q 172 ASN R 10 ASN R 41 GLN R 51 HIS R 60 ASN ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 165 ASN S 87 GLN S 172 ASN T 41 GLN T 61 GLN T 165 ASN V 58 HIS V 111 GLN V 145 ASN V 172 ASN W 41 GLN W 165 ASN W 190 GLN X 58 HIS X 172 ASN Y 41 GLN Y 60 ASN Y 64 ASN Y 165 ASN Y 190 GLN Z 172 ASN Total number of N/Q/H flips: 200 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6801 moved from start: 0.5941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 94316 Z= 0.248 Angle : 0.676 16.272 126684 Z= 0.348 Chirality : 0.036 0.234 15028 Planarity : 0.005 0.068 16218 Dihedral : 4.023 28.376 12920 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 9.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 3.33 % Allowed : 14.63 % Favored : 82.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.07), residues: 11900 helix: 1.81 (0.05), residues: 10302 sheet: None (None), residues: 0 loop : -1.81 (0.12), residues: 1598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPDA 105 HIS 0.008 0.002 HISBB 150 PHE 0.024 0.002 PHEFA 6 TYR 0.017 0.002 TYR M 165 ARG 0.022 0.001 ARGTA 82 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4834 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 4511 time to evaluate : 9.346 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: AA 68 MET cc_start: 0.5514 (mmt) cc_final: 0.5107 (mmt) REVERT: AB 44 ASN cc_start: 0.7373 (t0) cc_final: 0.6176 (t0) REVERT: CB 98 SER cc_start: 0.7308 (m) cc_final: 0.7066 (t) REVERT: EB 102 THR cc_start: 0.7052 (m) cc_final: 0.6848 (m) REVERT: GB 92 MET cc_start: 0.6325 (tmm) cc_final: 0.6100 (ttp) REVERT: HB 54 ILE cc_start: 0.6973 (mm) cc_final: 0.6745 (mt) REVERT: IB 54 ASN cc_start: 0.7671 (m-40) cc_final: 0.7171 (m-40) REVERT: IB 59 LYS cc_start: 0.8081 (tttt) cc_final: 0.7271 (tttm) REVERT: IB 147 ASN cc_start: 0.8089 (m-40) cc_final: 0.7786 (m-40) REVERT: JB 31 GLU cc_start: 0.7159 (tp30) cc_final: 0.6896 (tp30) REVERT: JB 96 LEU cc_start: 0.8608 (mt) cc_final: 0.8312 (mt) REVERT: KB 56 ILE cc_start: 0.9240 (mm) cc_final: 0.8961 (mt) REVERT: KB 132 MET cc_start: 0.4333 (tpt) cc_final: 0.4118 (tpt) REVERT: OB 10 ASN cc_start: 0.7394 (OUTLIER) cc_final: 0.7103 (t0) REVERT: QB 123 GLU cc_start: 0.5992 (OUTLIER) cc_final: 0.5650 (tt0) REVERT: TA 78 LEU cc_start: 0.5557 (OUTLIER) cc_final: 0.4555 (tt) REVERT: TA 145 ASN cc_start: 0.8611 (t0) cc_final: 0.8314 (t0) REVERT: VA 6 PHE cc_start: 0.6216 (t80) cc_final: 0.5916 (t80) REVERT: UA 90 LYS cc_start: 0.8287 (ttmm) cc_final: 0.8018 (mtpp) REVERT: XA 151 LYS cc_start: 0.8507 (mptt) cc_final: 0.8204 (mptt) REVERT: ZA 145 ASN cc_start: 0.7494 (t0) cc_final: 0.7250 (t0) REVERT: YA 117 LYS cc_start: 0.8523 (tptm) cc_final: 0.8322 (tttp) REVERT: BA 165 TYR cc_start: 0.7083 (m-80) cc_final: 0.6859 (m-80) REVERT: A 31 GLU cc_start: 0.7475 (tp30) cc_final: 0.6784 (tp30) REVERT: A 35 LYS cc_start: 0.8095 (mttt) cc_final: 0.7280 (mttt) REVERT: A 150 HIS cc_start: 0.7112 (t70) cc_final: 0.6840 (t70) REVERT: CA 45 MET cc_start: 0.6572 (ttt) cc_final: 0.6309 (ttt) REVERT: DA 58 HIS cc_start: 0.8003 (OUTLIER) cc_final: 0.7784 (t-90) REVERT: DA 86 ILE cc_start: 0.8293 (mt) cc_final: 0.8073 (mt) REVERT: DA 154 VAL cc_start: 0.7644 (p) cc_final: 0.6850 (m) REVERT: EA 24 LYS cc_start: 0.7777 (ttpp) cc_final: 0.7340 (tmmt) REVERT: FA 145 ASN cc_start: 0.6942 (t0) cc_final: 0.6735 (t0) REVERT: FA 150 HIS cc_start: 0.6699 (t70) cc_final: 0.6433 (t-90) REVERT: GA 4 MET cc_start: 0.6038 (mtm) cc_final: 0.5811 (mtt) REVERT: GA 99 MET cc_start: 0.7068 (OUTLIER) cc_final: 0.6861 (mmp) REVERT: IA 45 MET cc_start: 0.5210 (OUTLIER) cc_final: 0.4862 (ttt) REVERT: JA 22 LEU cc_start: 0.8044 (mt) cc_final: 0.7842 (mt) REVERT: JA 75 TYR cc_start: 0.7292 (m-10) cc_final: 0.6722 (m-10) REVERT: JA 80 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8376 (mp) REVERT: KA 196 ARG cc_start: 0.6171 (tpp80) cc_final: 0.5859 (tpp80) REVERT: LA 90 LYS cc_start: 0.6749 (tmtt) cc_final: 0.6117 (tmtt) REVERT: LA 92 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8434 (pp) REVERT: LA 160 ILE cc_start: 0.8193 (mp) cc_final: 0.7783 (tp) REVERT: MA 38 LYS cc_start: 0.8305 (ttpp) cc_final: 0.7979 (tmtt) REVERT: NA 86 ILE cc_start: 0.7857 (OUTLIER) cc_final: 0.7524 (mt) REVERT: OA 97 LYS cc_start: 0.7442 (tppt) cc_final: 0.7230 (mmtm) REVERT: PA 60 ILE cc_start: 0.6983 (pt) cc_final: 0.6733 (pt) REVERT: QA 44 ASN cc_start: 0.7451 (t0) cc_final: 0.7144 (t0) REVERT: QA 68 MET cc_start: 0.7984 (tpp) cc_final: 0.7458 (ttm) REVERT: RA 53 ARG cc_start: 0.7844 (ttm110) cc_final: 0.7084 (ttm110) REVERT: RA 98 GLU cc_start: 0.5888 (mm-30) cc_final: 0.5618 (mm-30) REVERT: D 44 ASN cc_start: 0.7874 (t0) cc_final: 0.6890 (t0) REVERT: E 163 GLU cc_start: 0.5830 (mm-30) cc_final: 0.5416 (mm-30) REVERT: G 67 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6819 (mt-10) REVERT: G 165 TYR cc_start: 0.7656 (OUTLIER) cc_final: 0.7008 (m-80) REVERT: I 58 HIS cc_start: 0.7634 (OUTLIER) cc_final: 0.7352 (m-70) REVERT: I 86 ILE cc_start: 0.7663 (OUTLIER) cc_final: 0.7318 (mt) REVERT: I 152 LEU cc_start: 0.8216 (OUTLIER) cc_final: 0.7962 (tt) REVERT: K 87 GLN cc_start: 0.8080 (tt0) cc_final: 0.7795 (tt0) REVERT: L 47 VAL cc_start: 0.8787 (t) cc_final: 0.8309 (t) REVERT: L 195 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.7254 (tp) REVERT: M 163 GLU cc_start: 0.5614 (mm-30) cc_final: 0.5325 (mm-30) REVERT: M 164 ARG cc_start: 0.6590 (OUTLIER) cc_final: 0.6263 (mtt90) REVERT: N 45 MET cc_start: 0.5207 (ttt) cc_final: 0.4711 (ttt) REVERT: N 85 MET cc_start: 0.6863 (mmm) cc_final: 0.6548 (mmm) REVERT: O 90 LYS cc_start: 0.7374 (tmtt) cc_final: 0.6894 (tmtt) REVERT: P 13 PHE cc_start: 0.6349 (t80) cc_final: 0.6083 (t80) REVERT: P 79 VAL cc_start: 0.9023 (t) cc_final: 0.8759 (t) REVERT: P 105 THR cc_start: 0.8376 (OUTLIER) cc_final: 0.8123 (m) REVERT: P 115 MET cc_start: 0.8276 (OUTLIER) cc_final: 0.7879 (mmp) REVERT: P 117 LYS cc_start: 0.8819 (tptm) cc_final: 0.8587 (tttm) REVERT: R 24 LYS cc_start: 0.8000 (tmmt) cc_final: 0.7746 (ttpt) REVERT: S 44 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7632 (mm) REVERT: S 151 LYS cc_start: 0.7784 (mmtm) cc_final: 0.7469 (mmtm) REVERT: S 160 ILE cc_start: 0.7506 (OUTLIER) cc_final: 0.7197 (tp) REVERT: T 80 GLN cc_start: 0.8631 (tp40) cc_final: 0.8347 (tp-100) REVERT: V 119 ILE cc_start: 0.8415 (mt) cc_final: 0.8117 (mt) REVERT: V 163 GLU cc_start: 0.7201 (mm-30) cc_final: 0.6577 (mm-30) REVERT: X 161 LEU cc_start: 0.8159 (OUTLIER) cc_final: 0.7306 (tt) REVERT: Y 44 ASN cc_start: 0.7786 (t0) cc_final: 0.7307 (t0) outliers start: 323 outliers final: 126 residues processed: 4590 average time/residue: 0.9440 time to fit residues: 7253.5110 Evaluate side-chains 4126 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 3980 time to evaluate : 8.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 112 SER Chi-restraints excluded: chain CB residue 81 THR Chi-restraints excluded: chain CB residue 195 LEU Chi-restraints excluded: chain DB residue 181 SER Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 96 VAL Chi-restraints excluded: chain EB residue 103 LEU Chi-restraints excluded: chain EB residue 127 VAL Chi-restraints excluded: chain EB residue 164 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 154 VAL Chi-restraints excluded: chain GB residue 111 ILE Chi-restraints excluded: chain IB residue 81 THR Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 152 LEU Chi-restraints excluded: chain LB residue 114 VAL Chi-restraints excluded: chain MB residue 40 ILE Chi-restraints excluded: chain MB residue 123 GLU Chi-restraints excluded: chain NB residue 152 LEU Chi-restraints excluded: chain OB residue 10 ASN Chi-restraints excluded: chain OB residue 92 MET Chi-restraints excluded: chain OB residue 127 VAL Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain PB residue 40 ILE Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain QB residue 40 ILE Chi-restraints excluded: chain QB residue 81 THR Chi-restraints excluded: chain QB residue 123 GLU Chi-restraints excluded: chain TA residue 78 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 175 VAL Chi-restraints excluded: chain SA residue 81 THR Chi-restraints excluded: chain SA residue 115 MET Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 50 GLU Chi-restraints excluded: chain VA residue 159 LYS Chi-restraints excluded: chain XA residue 28 LYS Chi-restraints excluded: chain XA residue 92 LEU Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain WA residue 40 ILE Chi-restraints excluded: chain ZA residue 181 SER Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 103 LEU Chi-restraints excluded: chain YA residue 124 THR Chi-restraints excluded: chain YA residue 127 VAL Chi-restraints excluded: chain BA residue 59 ILE Chi-restraints excluded: chain BA residue 146 ASP Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain CA residue 20 ARG Chi-restraints excluded: chain CA residue 124 THR Chi-restraints excluded: chain CA residue 129 THR Chi-restraints excluded: chain DA residue 58 HIS Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 83 VAL Chi-restraints excluded: chain FA residue 40 ILE Chi-restraints excluded: chain FA residue 86 ILE Chi-restraints excluded: chain FA residue 118 LYS Chi-restraints excluded: chain GA residue 99 MET Chi-restraints excluded: chain GA residue 123 GLU Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain IA residue 45 MET Chi-restraints excluded: chain IA residue 100 ASP Chi-restraints excluded: chain JA residue 53 ARG Chi-restraints excluded: chain JA residue 80 LEU Chi-restraints excluded: chain JA residue 86 ILE Chi-restraints excluded: chain JA residue 101 SER Chi-restraints excluded: chain JA residue 160 ILE Chi-restraints excluded: chain KA residue 100 ASP Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 86 ILE Chi-restraints excluded: chain LA residue 92 LEU Chi-restraints excluded: chain MA residue 129 THR Chi-restraints excluded: chain MA residue 195 LEU Chi-restraints excluded: chain NA residue 74 LEU Chi-restraints excluded: chain NA residue 86 ILE Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 161 LEU Chi-restraints excluded: chain OA residue 21 SER Chi-restraints excluded: chain OA residue 123 GLU Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 89 MET Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 111 GLN Chi-restraints excluded: chain RA residue 114 VAL Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain C residue 44 LEU Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 130 GLN Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 13 PHE Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 64 TYR Chi-restraints excluded: chain I residue 86 ILE Chi-restraints excluded: chain I residue 152 LEU Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 69 SER Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 129 THR Chi-restraints excluded: chain J residue 135 THR Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 146 ASP Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 147 ASN Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain L residue 195 LEU Chi-restraints excluded: chain M residue 164 ARG Chi-restraints excluded: chain O residue 65 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain P residue 115 MET Chi-restraints excluded: chain P residue 151 MET Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 96 LEU Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 66 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 93 ASP Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain S residue 152 LEU Chi-restraints excluded: chain S residue 160 ILE Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 123 GLU Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 154 VAL Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 161 LEU Chi-restraints excluded: chain Y residue 134 ASP Chi-restraints excluded: chain Y residue 147 ASN Chi-restraints excluded: chain Z residue 94 SER Chi-restraints excluded: chain Z residue 159 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 600 optimal weight: 6.9990 chunk 335 optimal weight: 2.9990 chunk 899 optimal weight: 4.9990 chunk 735 optimal weight: 8.9990 chunk 298 optimal weight: 9.9990 chunk 1082 optimal weight: 20.0000 chunk 1169 optimal weight: 5.9990 chunk 964 optimal weight: 7.9990 chunk 1073 optimal weight: 7.9990 chunk 369 optimal weight: 10.0000 chunk 868 optimal weight: 4.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 131 GLN AB 10 ASN AB 120 HIS BB 34 GLN CB 121 GLN EB 120 HIS FB 58 HIS FB 111 GLN FB 145 ASN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 146 GLN HB 14 ASN IB 10 ASN JB 20 ASN JB 87 GLN KB 10 ASN KB 80 GLN KB 120 HIS ** KB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 131 GLN NB 111 GLN OB 51 HIS ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 150 HIS ** QB 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 20 ASN TA 145 ASN VA 20 ASN VA 145 ASN UA 10 ASN UA 51 HIS UA 64 ASN UA 107 ASN UA 121 GLN ** WA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ZA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 34 GLN BA 145 ASN ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 58 GLN EA 10 ASN EA 51 HIS EA 61 GLN GA 120 HIS HA 145 ASN IA 51 HIS IA 146 GLN JA 14 ASN JA 150 HIS KA 51 HIS ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 146 GLN ** LA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 51 HIS ** MA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 148 GLN NA 150 HIS ** OA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 146 GLN ** PA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 150 HIS ** QA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 120 HIS QA 121 GLN RA 145 ASN B 61 GLN B 120 HIS B 121 GLN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 145 ASN D 10 ASN D 120 HIS E 123 GLN E 145 ASN F 120 HIS F 121 GLN F 148 GLN ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 61 GLN H 121 GLN J 41 GLN K 34 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 120 HIS M 145 ASN ** N 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 121 GLN P 41 GLN P 121 GLN Q 34 GLN Q 58 HIS R 51 HIS ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 10 ASN T 120 HIS T 148 GLN W 10 ASN W 120 HIS W 190 GLN ** X 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 145 ASN Y 120 HIS Y 190 GLN Z 145 ASN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 1.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 94316 Z= 0.399 Angle : 0.753 10.878 126684 Z= 0.395 Chirality : 0.041 0.299 15028 Planarity : 0.005 0.062 16218 Dihedral : 4.124 22.391 12920 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 6.23 % Allowed : 21.11 % Favored : 72.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.84 (0.07), residues: 11900 helix: 1.71 (0.05), residues: 10268 sheet: None (None), residues: 0 loop : -1.90 (0.13), residues: 1632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP Z 105 HIS 0.006 0.001 HIS V 58 PHE 0.033 0.002 PHEPB 6 TYR 0.030 0.002 TYRHA 75 ARG 0.016 0.001 ARGMA 196 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7396 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 604 poor density : 6792 time to evaluate : 9.301 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: AA 80 GLN cc_start: 0.8806 (tp40) cc_final: 0.8441 (tp40) REVERT: AB 58 GLN cc_start: 0.8197 (tp40) cc_final: 0.7997 (tp40) REVERT: AB 80 GLN cc_start: 0.8609 (tp40) cc_final: 0.8399 (tp40) REVERT: AB 130 GLN cc_start: 0.7605 (tm-30) cc_final: 0.7301 (tm-30) REVERT: BB 32 LEU cc_start: 0.9283 (mp) cc_final: 0.9072 (mp) REVERT: CB 58 GLN cc_start: 0.8414 (mm-40) cc_final: 0.8193 (mm-40) REVERT: CB 80 GLN cc_start: 0.8737 (tp40) cc_final: 0.8186 (tp40) REVERT: CB 147 ASN cc_start: 0.8007 (m-40) cc_final: 0.7771 (m-40) REVERT: DB 7 LYS cc_start: 0.8091 (mttp) cc_final: 0.7865 (mttp) REVERT: DB 65 LEU cc_start: 0.9436 (tp) cc_final: 0.9131 (tt) REVERT: DB 69 MET cc_start: 0.8230 (mtm) cc_final: 0.7886 (mtm) REVERT: DB 75 TYR cc_start: 0.8722 (m-10) cc_final: 0.8130 (m-10) REVERT: DB 123 GLN cc_start: 0.8444 (mm-40) cc_final: 0.8054 (mm-40) REVERT: DB 146 ASP cc_start: 0.7822 (m-30) cc_final: 0.7560 (p0) REVERT: DB 150 HIS cc_start: 0.7910 (t70) cc_final: 0.7702 (t70) REVERT: EB 29 GLU cc_start: 0.8133 (tt0) cc_final: 0.7839 (tt0) REVERT: EB 80 GLN cc_start: 0.8730 (tp-100) cc_final: 0.8510 (tp-100) REVERT: EB 116 ASP cc_start: 0.7609 (t0) cc_final: 0.7381 (t0) REVERT: EB 117 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8701 (ttmm) REVERT: EB 132 MET cc_start: 0.8573 (tpp) cc_final: 0.8313 (tpp) REVERT: FB 28 LYS cc_start: 0.8691 (ptmt) cc_final: 0.8481 (mtpp) REVERT: FB 32 LEU cc_start: 0.9111 (mp) cc_final: 0.8886 (mp) REVERT: FB 62 GLU cc_start: 0.8096 (tp30) cc_final: 0.7801 (tp30) REVERT: FB 75 TYR cc_start: 0.8520 (m-80) cc_final: 0.7888 (m-10) REVERT: FB 91 GLU cc_start: 0.7810 (pm20) cc_final: 0.6608 (mm-30) REVERT: FB 165 TYR cc_start: 0.8499 (OUTLIER) cc_final: 0.8266 (m-80) REVERT: GB 57 ARG cc_start: 0.9133 (OUTLIER) cc_final: 0.8765 (ttp80) REVERT: GB 68 MET cc_start: 0.8384 (tpp) cc_final: 0.7819 (mtt) REVERT: GB 80 GLN cc_start: 0.8758 (tp40) cc_final: 0.8458 (tp40) REVERT: GB 122 PHE cc_start: 0.8982 (m-80) cc_final: 0.8743 (m-80) REVERT: GB 196 ARG cc_start: 0.6736 (tpp80) cc_final: 0.6331 (tpp80) REVERT: HB 29 LYS cc_start: 0.9223 (tppt) cc_final: 0.8982 (mttm) REVERT: HB 37 ARG cc_start: 0.7534 (mpp80) cc_final: 0.7279 (ttm-80) REVERT: HB 53 ARG cc_start: 0.7451 (mtt180) cc_final: 0.7007 (mtt90) REVERT: HB 65 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8970 (tp) REVERT: HB 91 GLU cc_start: 0.6357 (pm20) cc_final: 0.6103 (pm20) REVERT: HB 110 LEU cc_start: 0.9098 (mt) cc_final: 0.8799 (mt) REVERT: HB 165 TYR cc_start: 0.7912 (OUTLIER) cc_final: 0.7701 (m-80) REVERT: IB 11 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9018 (mp) REVERT: IB 68 MET cc_start: 0.8301 (OUTLIER) cc_final: 0.8075 (tpp) REVERT: IB 121 GLN cc_start: 0.8706 (mt0) cc_final: 0.8504 (mt0) REVERT: JB 50 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6938 (mm-30) REVERT: JB 53 ARG cc_start: 0.7465 (ptp-170) cc_final: 0.6974 (ptp-170) REVERT: JB 109 ARG cc_start: 0.8638 (mmt90) cc_final: 0.8338 (mmt90) REVERT: JB 123 GLN cc_start: 0.8990 (mm-40) cc_final: 0.8740 (mm-40) REVERT: KB 68 MET cc_start: 0.8360 (ttm) cc_final: 0.8124 (ttm) REVERT: KB 72 VAL cc_start: 0.9172 (t) cc_final: 0.8952 (t) REVERT: KB 130 GLN cc_start: 0.8281 (tm-30) cc_final: 0.7621 (tm-30) REVERT: LB 32 LEU cc_start: 0.9155 (mp) cc_final: 0.8825 (mp) REVERT: LB 63 ASP cc_start: 0.7632 (m-30) cc_final: 0.7389 (m-30) REVERT: LB 91 GLU cc_start: 0.7146 (pm20) cc_final: 0.6692 (pm20) REVERT: MB 8 LEU cc_start: 0.9157 (tp) cc_final: 0.8917 (tp) REVERT: MB 68 MET cc_start: 0.8258 (mmt) cc_final: 0.7900 (mmp) REVERT: MB 80 GLN cc_start: 0.8736 (tp40) cc_final: 0.8454 (tp40) REVERT: MB 81 THR cc_start: 0.9101 (m) cc_final: 0.8569 (p) REVERT: MB 85 MET cc_start: 0.8402 (tpt) cc_final: 0.8072 (mmt) REVERT: MB 99 MET cc_start: 0.7803 (mmm) cc_final: 0.7242 (mmm) REVERT: NB 11 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8695 (tp) REVERT: NB 37 ARG cc_start: 0.7642 (tpp80) cc_final: 0.7329 (tpp80) REVERT: NB 91 GLU cc_start: 0.6187 (mp0) cc_final: 0.5224 (mm-30) REVERT: NB 150 HIS cc_start: 0.7885 (t70) cc_final: 0.7570 (t-90) REVERT: OB 35 LYS cc_start: 0.8943 (ttpt) cc_final: 0.8725 (ttmt) REVERT: OB 68 MET cc_start: 0.7651 (mtp) cc_final: 0.7301 (mtp) REVERT: OB 80 GLN cc_start: 0.8829 (tp40) cc_final: 0.8521 (tp40) REVERT: PB 31 GLU cc_start: 0.8032 (tp30) cc_final: 0.7656 (tp30) REVERT: PB 51 ARG cc_start: 0.8478 (mtp180) cc_final: 0.7477 (mpt180) REVERT: PB 59 ILE cc_start: 0.9319 (mm) cc_final: 0.8968 (mm) REVERT: QB 80 GLN cc_start: 0.8608 (tp40) cc_final: 0.8133 (tp40) REVERT: QB 115 MET cc_start: 0.8165 (mmm) cc_final: 0.7833 (mmm) REVERT: TA 24 LEU cc_start: 0.8497 (mm) cc_final: 0.7983 (mm) REVERT: TA 53 ARG cc_start: 0.7521 (ptp-110) cc_final: 0.6738 (ptp-170) REVERT: TA 60 ILE cc_start: 0.9176 (pt) cc_final: 0.8946 (pt) REVERT: TA 120 VAL cc_start: 0.9426 (t) cc_final: 0.9193 (t) REVERT: TA 146 ASP cc_start: 0.7902 (m-30) cc_final: 0.7489 (m-30) REVERT: TA 150 HIS cc_start: 0.7831 (t70) cc_final: 0.7592 (t70) REVERT: TA 167 ILE cc_start: 0.9040 (mt) cc_final: 0.8820 (mt) REVERT: SA 54 ASN cc_start: 0.8492 (m-40) cc_final: 0.8275 (m110) REVERT: SA 67 ARG cc_start: 0.8501 (tpp80) cc_final: 0.8247 (ttm170) REVERT: SA 68 MET cc_start: 0.8227 (mmm) cc_final: 0.7904 (mtp) REVERT: SA 80 GLN cc_start: 0.8798 (tp40) cc_final: 0.8378 (tp40) REVERT: SA 85 MET cc_start: 0.8233 (tpt) cc_final: 0.7952 (mmt) REVERT: VA 59 ILE cc_start: 0.9253 (mm) cc_final: 0.8909 (mm) REVERT: VA 144 VAL cc_start: 0.8544 (m) cc_final: 0.8216 (t) REVERT: VA 151 LYS cc_start: 0.8859 (mmtm) cc_final: 0.8652 (mmtt) REVERT: UA 35 LYS cc_start: 0.8969 (ttmt) cc_final: 0.8754 (mttt) REVERT: UA 117 LYS cc_start: 0.8806 (mtpp) cc_final: 0.8516 (ttmm) REVERT: XA 65 LEU cc_start: 0.9502 (tp) cc_final: 0.9228 (tp) REVERT: XA 122 ASP cc_start: 0.7568 (t0) cc_final: 0.7328 (t0) REVERT: XA 123 GLN cc_start: 0.9193 (mm-40) cc_final: 0.8952 (mm110) REVERT: XA 161 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8769 (tp) REVERT: WA 54 ASN cc_start: 0.8539 (m-40) cc_final: 0.8318 (t0) REVERT: WA 136 MET cc_start: 0.8198 (mtt) cc_final: 0.7948 (mtt) REVERT: WA 147 ASN cc_start: 0.8118 (t0) cc_final: 0.7859 (t0) REVERT: ZA 83 PHE cc_start: 0.8595 (t80) cc_final: 0.8378 (t80) REVERT: ZA 123 GLN cc_start: 0.8706 (mm-40) cc_final: 0.8467 (mm-40) REVERT: ZA 148 LEU cc_start: 0.8979 (tt) cc_final: 0.8761 (tt) REVERT: ZA 150 HIS cc_start: 0.7766 (t70) cc_final: 0.7409 (t70) REVERT: ZA 159 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7477 (mtmm) REVERT: YA 5 GLU cc_start: 0.7284 (pm20) cc_final: 0.7010 (mp0) REVERT: YA 13 PHE cc_start: 0.8749 (t80) cc_final: 0.8097 (t80) REVERT: YA 17 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6894 (mp0) REVERT: YA 32 GLU cc_start: 0.8360 (mm-30) cc_final: 0.8154 (mm-30) REVERT: YA 81 THR cc_start: 0.9240 (OUTLIER) cc_final: 0.8944 (p) REVERT: YA 121 GLN cc_start: 0.8520 (tt0) cc_final: 0.8320 (tt0) REVERT: BA 29 LYS cc_start: 0.9070 (mttm) cc_final: 0.8799 (mttp) REVERT: BA 30 THR cc_start: 0.9257 (m) cc_final: 0.8932 (p) REVERT: BA 55 ARG cc_start: 0.8681 (mmm160) cc_final: 0.8479 (mmm160) REVERT: BA 57 GLU cc_start: 0.7925 (tp30) cc_final: 0.7630 (tp30) REVERT: BA 62 GLU cc_start: 0.7935 (tp30) cc_final: 0.7654 (tp30) REVERT: BA 123 GLN cc_start: 0.8625 (mm-40) cc_final: 0.8392 (tp40) REVERT: BA 145 ASN cc_start: 0.7429 (m-40) cc_final: 0.7128 (m-40) REVERT: BA 153 SER cc_start: 0.8557 (t) cc_final: 0.8212 (p) REVERT: BA 164 ARG cc_start: 0.8217 (ptp90) cc_final: 0.7914 (ptp90) REVERT: A 37 ARG cc_start: 0.8079 (tpp80) cc_final: 0.7847 (mtm-85) REVERT: CA 35 LYS cc_start: 0.8950 (OUTLIER) cc_final: 0.8570 (mttm) REVERT: CA 97 LYS cc_start: 0.8599 (ttpt) cc_final: 0.8372 (pttp) REVERT: DA 50 GLU cc_start: 0.6841 (tp30) cc_final: 0.6445 (tp30) REVERT: DA 51 ARG cc_start: 0.7657 (OUTLIER) cc_final: 0.7058 (tpt-90) REVERT: EA 49 ARG cc_start: 0.8901 (ttm-80) cc_final: 0.8658 (ttm-80) REVERT: EA 80 GLN cc_start: 0.8784 (tp40) cc_final: 0.8507 (tp40) REVERT: EA 99 MET cc_start: 0.8436 (mmm) cc_final: 0.8125 (mmp) REVERT: EA 110 LYS cc_start: 0.8601 (mtpp) cc_final: 0.7415 (mttm) REVERT: EA 117 LYS cc_start: 0.8907 (mtmt) cc_final: 0.8582 (mtpp) REVERT: FA 9 GLU cc_start: 0.7410 (mm-30) cc_final: 0.7196 (mm-30) REVERT: FA 14 ASN cc_start: 0.9102 (m-40) cc_final: 0.8684 (m-40) REVERT: FA 21 ARG cc_start: 0.8954 (tpp-160) cc_final: 0.8712 (ttm-80) REVERT: FA 25 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.8887 (mp) REVERT: FA 43 TYR cc_start: 0.8250 (OUTLIER) cc_final: 0.7568 (t80) REVERT: FA 57 GLU cc_start: 0.8069 (tt0) cc_final: 0.7612 (tt0) REVERT: FA 122 ASP cc_start: 0.7777 (OUTLIER) cc_final: 0.7550 (t0) REVERT: GA 9 PHE cc_start: 0.8870 (t80) cc_final: 0.8659 (t80) REVERT: GA 30 LYS cc_start: 0.8439 (OUTLIER) cc_final: 0.8183 (mtmm) REVERT: GA 54 ASN cc_start: 0.8819 (m-40) cc_final: 0.8575 (m110) REVERT: GA 71 ARG cc_start: 0.7942 (mmt-90) cc_final: 0.7662 (mmt-90) REVERT: GA 107 ASN cc_start: 0.9112 (p0) cc_final: 0.8859 (p0) REVERT: GA 132 MET cc_start: 0.7737 (tpt) cc_final: 0.7401 (tpt) REVERT: HA 28 LYS cc_start: 0.8723 (ptmt) cc_final: 0.8520 (mtpp) REVERT: HA 30 THR cc_start: 0.9297 (m) cc_final: 0.9025 (p) REVERT: HA 32 LEU cc_start: 0.9073 (mp) cc_final: 0.8709 (mp) REVERT: HA 57 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.8059 (tt0) REVERT: HA 60 ILE cc_start: 0.9584 (OUTLIER) cc_final: 0.9336 (pt) REVERT: HA 145 ASN cc_start: 0.7553 (m110) cc_final: 0.7241 (m-40) REVERT: IA 148 GLN cc_start: 0.8808 (tt0) cc_final: 0.8559 (mt0) REVERT: JA 10 ARG cc_start: 0.8411 (ttm-80) cc_final: 0.8135 (ttt-90) REVERT: JA 25 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9152 (mp) REVERT: JA 53 ARG cc_start: 0.7887 (OUTLIER) cc_final: 0.7367 (mtt-85) REVERT: JA 59 ILE cc_start: 0.9143 (mm) cc_final: 0.8828 (mm) REVERT: JA 63 ASP cc_start: 0.7537 (m-30) cc_final: 0.7218 (m-30) REVERT: JA 73 GLU cc_start: 0.8085 (tt0) cc_final: 0.7850 (tt0) REVERT: JA 123 GLN cc_start: 0.9226 (mm110) cc_final: 0.8948 (mm-40) REVERT: KA 65 PHE cc_start: 0.8871 (m-10) cc_final: 0.8668 (m-10) REVERT: KA 68 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.7921 (ttm) REVERT: KA 98 SER cc_start: 0.8970 (m) cc_final: 0.8735 (t) REVERT: LA 23 LYS cc_start: 0.9092 (mttt) cc_final: 0.8848 (mmtp) REVERT: LA 48 LYS cc_start: 0.7843 (mmtp) cc_final: 0.7509 (mttp) REVERT: LA 55 ARG cc_start: 0.8632 (mmm-85) cc_final: 0.8353 (mmm160) REVERT: LA 73 GLU cc_start: 0.7777 (tt0) cc_final: 0.7386 (tt0) REVERT: LA 77 ASP cc_start: 0.8620 (t70) cc_final: 0.8260 (t0) REVERT: LA 151 LYS cc_start: 0.8801 (mmtm) cc_final: 0.8586 (mptt) REVERT: MA 35 LYS cc_start: 0.8982 (ttpt) cc_final: 0.8574 (mtmt) REVERT: MA 80 GLN cc_start: 0.8749 (tp40) cc_final: 0.8452 (tp40) REVERT: MA 107 ASN cc_start: 0.9118 (p0) cc_final: 0.8855 (p0) REVERT: NA 25 LEU cc_start: 0.9435 (mt) cc_final: 0.9201 (mt) REVERT: OA 57 ARG cc_start: 0.8940 (OUTLIER) cc_final: 0.8363 (ttp-170) REVERT: OA 58 GLN cc_start: 0.8547 (mm-40) cc_final: 0.8166 (mm110) REVERT: OA 196 ARG cc_start: 0.7360 (tpp80) cc_final: 0.7060 (tpp80) REVERT: PA 20 ASN cc_start: 0.8577 (m-40) cc_final: 0.8325 (m-40) REVERT: PA 25 LEU cc_start: 0.9355 (tp) cc_final: 0.9133 (mt) REVERT: PA 55 ARG cc_start: 0.8410 (mmm160) cc_final: 0.8209 (mmm160) REVERT: QA 45 MET cc_start: 0.7793 (tmm) cc_final: 0.7538 (tmm) REVERT: QA 159 GLU cc_start: 0.7590 (tm-30) cc_final: 0.7358 (tm-30) REVERT: RA 32 LEU cc_start: 0.9102 (mp) cc_final: 0.8836 (mp) REVERT: RA 62 GLU cc_start: 0.8151 (tp30) cc_final: 0.7758 (tp30) REVERT: RA 91 GLU cc_start: 0.7821 (pm20) cc_final: 0.7518 (pm20) REVERT: RA 145 ASN cc_start: 0.8065 (m110) cc_final: 0.7707 (m-40) REVERT: B 68 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.7682 (mtp) REVERT: B 80 GLN cc_start: 0.8406 (tp40) cc_final: 0.8046 (tp40) REVERT: B 123 GLU cc_start: 0.7422 (tm-30) cc_final: 0.7141 (tm-30) REVERT: C 10 ARG cc_start: 0.8332 (ttt90) cc_final: 0.8001 (ttt90) REVERT: C 20 ASN cc_start: 0.8386 (m-40) cc_final: 0.7788 (m-40) REVERT: C 59 ILE cc_start: 0.9187 (mm) cc_final: 0.8957 (mm) REVERT: C 83 PHE cc_start: 0.8739 (t80) cc_final: 0.8528 (t80) REVERT: C 150 HIS cc_start: 0.7669 (t70) cc_final: 0.7331 (t70) REVERT: C 164 ARG cc_start: 0.8087 (mtt90) cc_final: 0.7645 (mtt90) REVERT: C 166 LEU cc_start: 0.8813 (mt) cc_final: 0.8569 (mt) REVERT: C 167 ILE cc_start: 0.8759 (mt) cc_final: 0.8485 (mt) REVERT: D 5 GLU cc_start: 0.7534 (pm20) cc_final: 0.7010 (pm20) REVERT: D 67 ARG cc_start: 0.8492 (ttm-80) cc_final: 0.8153 (ttm110) REVERT: F 29 GLU cc_start: 0.8289 (tt0) cc_final: 0.7968 (tt0) REVERT: G 165 TYR cc_start: 0.8333 (OUTLIER) cc_final: 0.8113 (t80) REVERT: H 80 GLN cc_start: 0.8749 (tp40) cc_final: 0.8521 (tp40) REVERT: H 99 MET cc_start: 0.8343 (mmm) cc_final: 0.8014 (mmp) REVERT: H 162 LEU cc_start: 0.8723 (pp) cc_final: 0.8436 (pt) REVERT: I 74 LEU cc_start: 0.9140 (tt) cc_final: 0.8776 (tp) REVERT: I 77 ASP cc_start: 0.8785 (t70) cc_final: 0.8326 (t0) REVERT: I 86 ILE cc_start: 0.8461 (mt) cc_final: 0.8118 (mt) REVERT: I 153 SER cc_start: 0.8689 (t) cc_final: 0.8391 (t) REVERT: I 165 TYR cc_start: 0.8426 (OUTLIER) cc_final: 0.7558 (m-80) REVERT: J 8 LEU cc_start: 0.9149 (tp) cc_final: 0.8944 (tp) REVERT: J 57 ARG cc_start: 0.8892 (ttp80) cc_final: 0.8681 (ttp-170) REVERT: J 80 GLN cc_start: 0.8758 (tp40) cc_final: 0.8557 (tp40) REVERT: K 30 THR cc_start: 0.9244 (m) cc_final: 0.9014 (p) REVERT: K 55 ARG cc_start: 0.8644 (mmm160) cc_final: 0.8263 (mmp80) REVERT: L 49 ARG cc_start: 0.8892 (tpp80) cc_final: 0.8550 (ttm-80) REVERT: L 68 MET cc_start: 0.8225 (tpp) cc_final: 0.7655 (mtp) REVERT: L 116 ASP cc_start: 0.7565 (t0) cc_final: 0.7129 (t0) REVERT: M 20 ASN cc_start: 0.8632 (m-40) cc_final: 0.7757 (m110) REVERT: M 29 LYS cc_start: 0.8592 (mtpp) cc_final: 0.8334 (mtpp) REVERT: M 62 GLU cc_start: 0.8109 (tp30) cc_final: 0.7749 (tp30) REVERT: M 164 ARG cc_start: 0.8242 (mpt-90) cc_final: 0.7854 (mpp80) REVERT: N 8 LEU cc_start: 0.9023 (tp) cc_final: 0.8793 (tp) REVERT: N 99 MET cc_start: 0.8168 (mmm) cc_final: 0.7872 (mmp) REVERT: O 27 LYS cc_start: 0.8769 (mttt) cc_final: 0.8478 (mttt) REVERT: O 91 GLU cc_start: 0.6582 (mm-30) cc_final: 0.6289 (mm-30) REVERT: O 150 HIS cc_start: 0.7740 (t70) cc_final: 0.7457 (t-90) REVERT: O 165 TYR cc_start: 0.8287 (OUTLIER) cc_final: 0.7901 (m-80) REVERT: P 5 GLU cc_start: 0.7321 (pm20) cc_final: 0.7017 (pm20) REVERT: P 13 PHE cc_start: 0.8698 (t80) cc_final: 0.8402 (t80) REVERT: P 29 GLU cc_start: 0.7981 (tt0) cc_final: 0.7713 (tt0) REVERT: P 45 MET cc_start: 0.7696 (tmm) cc_final: 0.7472 (ttt) REVERT: P 65 PHE cc_start: 0.8763 (m-10) cc_final: 0.8520 (m-80) REVERT: P 68 MET cc_start: 0.8200 (OUTLIER) cc_final: 0.7783 (mtp) REVERT: P 121 GLN cc_start: 0.8831 (OUTLIER) cc_final: 0.8572 (mt0) REVERT: Q 65 LEU cc_start: 0.9390 (tp) cc_final: 0.9163 (tt) REVERT: Q 101 SER cc_start: 0.9078 (m) cc_final: 0.8807 (p) REVERT: Q 145 ASN cc_start: 0.7129 (m-40) cc_final: 0.6603 (m-40) REVERT: R 80 GLN cc_start: 0.8818 (tp40) cc_final: 0.8543 (tp40) REVERT: R 110 LYS cc_start: 0.9352 (tttt) cc_final: 0.9116 (tttt) REVERT: R 115 MET cc_start: 0.8935 (mmp) cc_final: 0.8399 (mmt) REVERT: S 23 LYS cc_start: 0.8924 (mttt) cc_final: 0.8694 (mttp) REVERT: S 25 LEU cc_start: 0.9378 (mt) cc_final: 0.8950 (mm) REVERT: S 29 LYS cc_start: 0.9139 (mttm) cc_final: 0.8885 (mttm) REVERT: S 62 GLU cc_start: 0.8052 (tp30) cc_final: 0.7840 (tp30) REVERT: S 73 GLU cc_start: 0.7837 (tt0) cc_final: 0.7535 (tt0) REVERT: S 155 GLU cc_start: 0.8432 (mm-30) cc_final: 0.8228 (mm-30) REVERT: T 5 GLU cc_start: 0.6990 (pm20) cc_final: 0.6717 (pm20) REVERT: T 8 LEU cc_start: 0.9351 (tp) cc_final: 0.8881 (tp) REVERT: T 28 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7652 (mm-30) REVERT: T 32 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.7712 (mp0) REVERT: T 54 ASN cc_start: 0.8375 (t0) cc_final: 0.8101 (t0) REVERT: T 58 GLN cc_start: 0.8742 (mm-40) cc_final: 0.8506 (mm-40) REVERT: T 71 ARG cc_start: 0.7888 (mmt-90) cc_final: 0.7499 (mmt-90) REVERT: T 80 GLN cc_start: 0.8675 (tp40) cc_final: 0.8182 (tp40) REVERT: T 121 GLN cc_start: 0.8451 (mt0) cc_final: 0.8103 (mt0) REVERT: V 75 TYR cc_start: 0.8686 (m-10) cc_final: 0.8322 (m-10) REVERT: V 91 GLU cc_start: 0.7425 (pm20) cc_final: 0.6989 (pm20) REVERT: V 145 ASN cc_start: 0.8347 (m-40) cc_final: 0.8006 (t0) REVERT: V 164 ARG cc_start: 0.8289 (mtt90) cc_final: 0.7735 (mtt-85) REVERT: W 56 ILE cc_start: 0.9298 (mm) cc_final: 0.9039 (mm) REVERT: W 80 GLN cc_start: 0.8544 (tp40) cc_final: 0.8167 (tp40) REVERT: X 67 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7476 (mt-10) REVERT: Y 13 PHE cc_start: 0.8595 (t80) cc_final: 0.8312 (t80) REVERT: Z 21 ARG cc_start: 0.8376 (tpp-160) cc_final: 0.7986 (tpp-160) outliers start: 604 outliers final: 215 residues processed: 6968 average time/residue: 0.9108 time to fit residues: 10409.1130 Evaluate side-chains 6086 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 5839 time to evaluate : 8.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 26 ASP Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 124 THR Chi-restraints excluded: chain AB residue 164 LEU Chi-restraints excluded: chain BB residue 159 LYS Chi-restraints excluded: chain BB residue 163 GLU Chi-restraints excluded: chain CB residue 95 VAL Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 36 ILE Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 81 THR Chi-restraints excluded: chain EB residue 89 THR Chi-restraints excluded: chain EB residue 117 LYS Chi-restraints excluded: chain EB residue 124 THR Chi-restraints excluded: chain EB residue 135 THR Chi-restraints excluded: chain EB residue 164 LEU Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 92 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 148 LEU Chi-restraints excluded: chain FB residue 165 TYR Chi-restraints excluded: chain FB residue 175 VAL Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 144 THR Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain GB residue 192 LEU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 160 ILE Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 11 LEU Chi-restraints excluded: chain IB residue 68 MET Chi-restraints excluded: chain JB residue 26 GLU Chi-restraints excluded: chain JB residue 50 GLU Chi-restraints excluded: chain JB residue 114 VAL Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 83 VAL Chi-restraints excluded: chain KB residue 103 LEU Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 152 LEU Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 50 GLU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain OB residue 61 GLN Chi-restraints excluded: chain OB residue 127 VAL Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain PB residue 160 ILE Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain VA residue 79 LEU Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 135 THR Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 28 LYS Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 104 ILE Chi-restraints excluded: chain XA residue 118 LYS Chi-restraints excluded: chain XA residue 161 LEU Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 88 VAL Chi-restraints excluded: chain WA residue 124 THR Chi-restraints excluded: chain WA residue 132 MET Chi-restraints excluded: chain ZA residue 26 GLU Chi-restraints excluded: chain ZA residue 114 VAL Chi-restraints excluded: chain ZA residue 159 LYS Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 81 THR Chi-restraints excluded: chain YA residue 124 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 58 HIS Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 144 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 169 ILE Chi-restraints excluded: chain BA residue 175 VAL Chi-restraints excluded: chain A residue 50 GLU Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 96 LEU Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain CA residue 35 LYS Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 129 THR Chi-restraints excluded: chain CA residue 135 THR Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain DA residue 51 ARG Chi-restraints excluded: chain DA residue 58 HIS Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 80 LEU Chi-restraints excluded: chain EA residue 114 LEU Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain FA residue 25 LEU Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 86 ILE Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 99 SER Chi-restraints excluded: chain FA residue 122 ASP Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 20 ARG Chi-restraints excluded: chain GA residue 30 LYS Chi-restraints excluded: chain GA residue 73 ASP Chi-restraints excluded: chain GA residue 124 THR Chi-restraints excluded: chain GA residue 129 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain HA residue 57 GLU Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 60 ILE Chi-restraints excluded: chain HA residue 71 ILE Chi-restraints excluded: chain HA residue 93 ASP Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 169 ILE Chi-restraints excluded: chain IA residue 5 GLU Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 100 ASP Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain IA residue 195 LEU Chi-restraints excluded: chain JA residue 25 LEU Chi-restraints excluded: chain JA residue 53 ARG Chi-restraints excluded: chain JA residue 86 ILE Chi-restraints excluded: chain JA residue 111 GLN Chi-restraints excluded: chain JA residue 114 VAL Chi-restraints excluded: chain JA residue 160 ILE Chi-restraints excluded: chain KA residue 68 MET Chi-restraints excluded: chain KA residue 100 ASP Chi-restraints excluded: chain KA residue 127 VAL Chi-restraints excluded: chain LA residue 80 LEU Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 129 THR Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 135 THR Chi-restraints excluded: chain MA residue 195 LEU Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 66 VAL Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 152 LEU Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 57 ARG Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 160 ILE Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 124 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 93 ASP Chi-restraints excluded: chain RA residue 111 GLN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 84 THR Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 159 LYS Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 61 GLN Chi-restraints excluded: chain F residue 81 THR Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 131 GLN Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 30 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 106 MET Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 135 THR Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 132 MET Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 68 MET Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 28 LYS Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 68 MET Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 121 GLN Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 169 ILE Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 114 LEU Chi-restraints excluded: chain R residue 125 LEU Chi-restraints excluded: chain R residue 140 THR Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 59 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 32 GLU Chi-restraints excluded: chain T residue 89 THR Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain W residue 84 THR Chi-restraints excluded: chain W residue 114 LEU Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 159 LYS Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 175 VAL Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Z residue 66 VAL Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 159 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 1069 optimal weight: 6.9990 chunk 813 optimal weight: 1.9990 chunk 561 optimal weight: 3.9990 chunk 119 optimal weight: 3.9990 chunk 516 optimal weight: 6.9990 chunk 726 optimal weight: 9.9990 chunk 1086 optimal weight: 5.9990 chunk 1150 optimal weight: 20.0000 chunk 567 optimal weight: 0.9980 chunk 1029 optimal weight: 0.8980 chunk 309 optimal weight: 4.9990 overall best weight: 2.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 121 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 123 GLN CB 64 ASN EB 10 ASN EB 41 GLN EB 54 ASN EB 60 ASN EB 61 GLN EB 120 HIS GB 54 ASN GB 61 GLN GB 121 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 131 GLN GB 148 GLN HB 123 GLN HB 150 HIS ** JB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 150 HIS KB 154 GLN LB 87 GLN LB 123 GLN LB 145 ASN LB 150 HIS MB 64 ASN MB 121 GLN MB 131 GLN OB 148 GLN PB 150 HIS QB 130 GLN QB 148 GLN TA 123 GLN ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 154 GLN VA 14 ASN UA 60 ASN UA 80 GLN ** UA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 148 GLN ** ZA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 111 GLN YA 41 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 111 GLN A 123 GLN A 150 HIS CA 10 ASN CA 107 ASN CA 120 HIS ** DA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 150 HIS EA 64 ASN EA 121 GLN EA 148 GLN FA 20 ASN FA 123 GLN GA 41 GLN GA 121 GLN HA 14 ASN HA 123 GLN HA 145 ASN HA 150 HIS IA 64 ASN ** IA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 123 GLN KA 10 ASN KA 51 HIS KA 60 ASN MA 121 GLN NA 123 GLN OA 107 ASN OA 120 HIS OA 130 GLN PA 111 GLN PA 150 HIS ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 131 GLN QA 154 GLN RA 123 GLN RA 145 ASN ** RA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 61 GLN D 107 ASN ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 111 GLN E 123 GLN E 145 ASN E 150 HIS ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 34 GLN G 111 GLN I 14 ASN I 123 GLN I 150 HIS J 41 GLN J 107 ASN J 121 GLN K 34 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 123 GLN ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 107 ASN L 130 GLN L 131 GLN L 148 GLN L 154 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 123 GLN ** N 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 64 ASN N 121 GLN N 154 GLN O 123 GLN O 174 ASN ** P 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 120 HIS P 121 GLN Q 123 GLN R 44 ASN ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN S 111 GLN S 123 GLN T 64 ASN T 130 GLN V 123 GLN W 60 ASN W 120 HIS ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 111 GLN Y 10 ASN Y 60 ASN Y 120 HIS ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 14 ASN ** Z 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 150 HIS Total number of N/Q/H flips: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8085 moved from start: 1.3621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 94316 Z= 0.241 Angle : 0.626 10.605 126684 Z= 0.320 Chirality : 0.035 0.186 15028 Planarity : 0.004 0.039 16218 Dihedral : 3.695 24.951 12920 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 6.04 % Allowed : 29.10 % Favored : 64.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.95 (0.07), residues: 11900 helix: 2.49 (0.05), residues: 10302 sheet: None (None), residues: 0 loop : -1.88 (0.13), residues: 1598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP Z 105 HIS 0.006 0.001 HISAB 120 PHE 0.023 0.002 PHEJB 6 TYR 0.021 0.001 TYRFA 165 ARG 0.011 0.001 ARGZA 164 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6613 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 585 poor density : 6028 time to evaluate : 8.247 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: AA 5 GLU cc_start: 0.6233 (pm20) cc_final: 0.5520 (pm20) REVERT: AA 80 GLN cc_start: 0.8663 (tp40) cc_final: 0.8258 (tp40) REVERT: AB 68 MET cc_start: 0.8263 (OUTLIER) cc_final: 0.7761 (mtp) REVERT: AB 80 GLN cc_start: 0.8573 (tp40) cc_final: 0.8275 (tp40) REVERT: AB 130 GLN cc_start: 0.7609 (tm-30) cc_final: 0.6810 (tm-30) REVERT: AB 131 GLN cc_start: 0.7321 (tp40) cc_final: 0.6881 (mm-40) REVERT: BB 32 LEU cc_start: 0.9235 (mp) cc_final: 0.8981 (mp) REVERT: BB 53 ARG cc_start: 0.7807 (ttm170) cc_final: 0.7570 (mtt-85) REVERT: BB 55 ARG cc_start: 0.8399 (mmm160) cc_final: 0.8143 (mmm160) REVERT: CB 8 LEU cc_start: 0.8892 (tp) cc_final: 0.8370 (tp) REVERT: CB 68 MET cc_start: 0.8404 (tpp) cc_final: 0.7733 (mtt) REVERT: CB 147 ASN cc_start: 0.7775 (m-40) cc_final: 0.7431 (m-40) REVERT: CB 196 ARG cc_start: 0.7352 (ttm-80) cc_final: 0.7114 (ttp-110) REVERT: DB 164 ARG cc_start: 0.8408 (mmt90) cc_final: 0.8158 (mtt90) REVERT: EB 117 LYS cc_start: 0.8988 (OUTLIER) cc_final: 0.8712 (ttmm) REVERT: FB 57 GLU cc_start: 0.7930 (tp30) cc_final: 0.7571 (tp30) REVERT: FB 91 GLU cc_start: 0.8137 (pm20) cc_final: 0.6989 (mm-30) REVERT: GB 68 MET cc_start: 0.8358 (OUTLIER) cc_final: 0.8049 (mtt) REVERT: GB 80 GLN cc_start: 0.8692 (tp40) cc_final: 0.8381 (tp40) REVERT: GB 87 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8472 (mtmm) REVERT: GB 122 PHE cc_start: 0.8884 (m-80) cc_final: 0.8667 (m-80) REVERT: HB 29 LYS cc_start: 0.9208 (tppt) cc_final: 0.8951 (mttm) REVERT: HB 63 ASP cc_start: 0.7630 (m-30) cc_final: 0.7417 (m-30) REVERT: HB 122 ASP cc_start: 0.7702 (t0) cc_final: 0.7444 (t0) REVERT: HB 164 ARG cc_start: 0.8475 (mmt90) cc_final: 0.7915 (mpt-90) REVERT: HB 173 TYR cc_start: 0.7334 (m-80) cc_final: 0.7132 (m-80) REVERT: IB 122 PHE cc_start: 0.9045 (m-80) cc_final: 0.8604 (m-80) REVERT: KB 67 ARG cc_start: 0.8545 (ttm-80) cc_final: 0.8318 (ttm110) REVERT: KB 107 ASN cc_start: 0.9058 (p0) cc_final: 0.8686 (p0) REVERT: KB 130 GLN cc_start: 0.8161 (tm-30) cc_final: 0.7535 (tm-30) REVERT: LB 32 LEU cc_start: 0.9068 (mp) cc_final: 0.8843 (mp) REVERT: LB 55 ARG cc_start: 0.8589 (mmm160) cc_final: 0.8339 (mmm160) REVERT: LB 63 ASP cc_start: 0.7674 (m-30) cc_final: 0.7386 (m-30) REVERT: LB 91 GLU cc_start: 0.6974 (pm20) cc_final: 0.6717 (pm20) REVERT: LB 172 ASN cc_start: 0.8434 (t0) cc_final: 0.8203 (t0) REVERT: MB 68 MET cc_start: 0.8222 (mmt) cc_final: 0.8019 (mmm) REVERT: MB 80 GLN cc_start: 0.8689 (tp40) cc_final: 0.8425 (tp40) REVERT: MB 99 MET cc_start: 0.8021 (mmm) cc_final: 0.7349 (mmm) REVERT: MB 156 MET cc_start: 0.8710 (mmm) cc_final: 0.8430 (mmm) REVERT: NB 37 ARG cc_start: 0.7692 (tpp80) cc_final: 0.7456 (mtm-85) REVERT: NB 98 GLU cc_start: 0.7899 (tp30) cc_final: 0.7642 (tp30) REVERT: OB 80 GLN cc_start: 0.8730 (tp40) cc_final: 0.8352 (tp40) REVERT: OB 196 ARG cc_start: 0.7346 (tpp80) cc_final: 0.6911 (ttm-80) REVERT: PB 165 TYR cc_start: 0.8166 (OUTLIER) cc_final: 0.7863 (m-80) REVERT: QB 58 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8349 (mm-40) REVERT: QB 68 MET cc_start: 0.8308 (tpp) cc_final: 0.7758 (mtt) REVERT: QB 80 GLN cc_start: 0.8819 (tp40) cc_final: 0.8387 (tp40) REVERT: TA 44 LEU cc_start: 0.7120 (OUTLIER) cc_final: 0.6742 (tp) REVERT: TA 120 VAL cc_start: 0.9325 (t) cc_final: 0.9091 (t) REVERT: TA 144 VAL cc_start: 0.8959 (m) cc_final: 0.8553 (m) REVERT: TA 164 ARG cc_start: 0.8494 (mmt90) cc_final: 0.8286 (mmt90) REVERT: SA 80 GLN cc_start: 0.8703 (tp40) cc_final: 0.8404 (tp40) REVERT: SA 102 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8710 (p) REVERT: VA 59 ILE cc_start: 0.9181 (mm) cc_final: 0.8872 (mm) REVERT: VA 144 VAL cc_start: 0.8959 (m) cc_final: 0.8713 (t) REVERT: UA 10 ASN cc_start: 0.8586 (m-40) cc_final: 0.8318 (m-40) REVERT: UA 35 LYS cc_start: 0.8901 (ttmt) cc_final: 0.8655 (mttt) REVERT: UA 115 MET cc_start: 0.8791 (mmm) cc_final: 0.8554 (mmm) REVERT: UA 117 LYS cc_start: 0.8806 (mtpp) cc_final: 0.8575 (ttmm) REVERT: UA 121 GLN cc_start: 0.8663 (mt0) cc_final: 0.8379 (mt0) REVERT: XA 12 ARG cc_start: 0.8389 (ttm-80) cc_final: 0.8102 (ttm-80) REVERT: XA 24 LEU cc_start: 0.9100 (mm) cc_final: 0.8881 (mm) REVERT: WA 68 MET cc_start: 0.8288 (mmm) cc_final: 0.7955 (mtp) REVERT: WA 147 ASN cc_start: 0.8030 (t0) cc_final: 0.7815 (t0) REVERT: ZA 61 ARG cc_start: 0.8857 (tpp80) cc_final: 0.8636 (ttm170) REVERT: ZA 150 HIS cc_start: 0.7822 (t70) cc_final: 0.7617 (t-90) REVERT: ZA 165 TYR cc_start: 0.8177 (OUTLIER) cc_final: 0.7900 (m-80) REVERT: ZA 168 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7915 (mm-30) REVERT: YA 6 LYS cc_start: 0.7659 (pttm) cc_final: 0.7343 (ptpp) REVERT: YA 13 PHE cc_start: 0.8229 (t80) cc_final: 0.7639 (t80) REVERT: YA 80 GLN cc_start: 0.8812 (tp40) cc_final: 0.8458 (tp40) REVERT: YA 99 MET cc_start: 0.8097 (mmm) cc_final: 0.7854 (mmp) REVERT: YA 132 MET cc_start: 0.8284 (tpp) cc_final: 0.7824 (tpp) REVERT: BA 23 LYS cc_start: 0.8856 (mmtp) cc_final: 0.8639 (mmtp) REVERT: BA 57 GLU cc_start: 0.7850 (tp30) cc_final: 0.7505 (tp30) REVERT: BA 62 GLU cc_start: 0.7966 (tp30) cc_final: 0.7743 (tp30) REVERT: BA 73 GLU cc_start: 0.7969 (tt0) cc_final: 0.7563 (tt0) REVERT: A 165 TYR cc_start: 0.8176 (m-80) cc_final: 0.7633 (m-80) REVERT: CA 59 LYS cc_start: 0.8837 (ttpp) cc_final: 0.8554 (ttpp) REVERT: DA 24 LEU cc_start: 0.8992 (mm) cc_final: 0.8734 (mm) REVERT: DA 50 GLU cc_start: 0.6739 (tp30) cc_final: 0.6523 (tp30) REVERT: DA 51 ARG cc_start: 0.7917 (OUTLIER) cc_final: 0.7402 (tpt90) REVERT: DA 74 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.9017 (tp) REVERT: EA 80 GLN cc_start: 0.8549 (tp40) cc_final: 0.8313 (tp40) REVERT: FA 25 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8712 (mp) REVERT: FA 43 TYR cc_start: 0.8092 (OUTLIER) cc_final: 0.7657 (t80) REVERT: FA 150 HIS cc_start: 0.7811 (t-90) cc_final: 0.7563 (t-90) REVERT: GA 64 ASN cc_start: 0.8044 (m-40) cc_final: 0.7781 (m-40) REVERT: GA 80 GLN cc_start: 0.8711 (tp40) cc_final: 0.8278 (tp40) REVERT: GA 132 MET cc_start: 0.8239 (tpt) cc_final: 0.7480 (tpt) REVERT: HA 18 VAL cc_start: 0.9362 (t) cc_final: 0.9156 (t) REVERT: HA 20 ASN cc_start: 0.8964 (m-40) cc_final: 0.8410 (m-40) REVERT: HA 32 LEU cc_start: 0.8927 (mp) cc_final: 0.8648 (mp) REVERT: HA 60 ILE cc_start: 0.9551 (OUTLIER) cc_final: 0.9212 (pt) REVERT: HA 73 GLU cc_start: 0.8064 (tt0) cc_final: 0.7770 (tt0) REVERT: IA 196 ARG cc_start: 0.8209 (tpp80) cc_final: 0.7986 (mtm-85) REVERT: JA 32 LEU cc_start: 0.9377 (mp) cc_final: 0.9152 (mp) REVERT: JA 69 MET cc_start: 0.8412 (mtt) cc_final: 0.8003 (mtt) REVERT: JA 73 GLU cc_start: 0.8071 (tt0) cc_final: 0.7838 (tt0) REVERT: JA 82 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8466 (mtt-85) REVERT: JA 91 GLU cc_start: 0.7614 (pm20) cc_final: 0.7282 (pm20) REVERT: KA 10 ASN cc_start: 0.8715 (m-40) cc_final: 0.8438 (m-40) REVERT: KA 80 GLN cc_start: 0.8615 (tp40) cc_final: 0.8338 (tp40) REVERT: KA 98 SER cc_start: 0.8971 (m) cc_final: 0.8705 (t) REVERT: LA 23 LYS cc_start: 0.9002 (mttt) cc_final: 0.8708 (mmtp) REVERT: LA 73 GLU cc_start: 0.7895 (tt0) cc_final: 0.7511 (tt0) REVERT: LA 149 MET cc_start: 0.7680 (mmm) cc_final: 0.7452 (mmm) REVERT: LA 160 ILE cc_start: 0.9063 (OUTLIER) cc_final: 0.8793 (tp) REVERT: MA 13 PHE cc_start: 0.8651 (t80) cc_final: 0.8421 (t80) REVERT: MA 80 GLN cc_start: 0.8602 (tp40) cc_final: 0.8251 (tp40) REVERT: MA 107 ASN cc_start: 0.9022 (p0) cc_final: 0.8788 (p0) REVERT: NA 32 LEU cc_start: 0.9127 (mp) cc_final: 0.8920 (mp) REVERT: NA 98 GLU cc_start: 0.7643 (tp30) cc_final: 0.7305 (tp30) REVERT: OA 57 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8582 (ttp-170) REVERT: PA 91 GLU cc_start: 0.6742 (tp30) cc_final: 0.6442 (tp30) REVERT: QA 45 MET cc_start: 0.7922 (tmm) cc_final: 0.7680 (tmm) REVERT: RA 24 LEU cc_start: 0.8821 (mm) cc_final: 0.8455 (mm) REVERT: RA 62 GLU cc_start: 0.8108 (tp30) cc_final: 0.7722 (tp30) REVERT: RA 77 ASP cc_start: 0.8839 (t70) cc_final: 0.8537 (t70) REVERT: B 80 GLN cc_start: 0.8667 (tp40) cc_final: 0.8329 (tp40) REVERT: B 132 MET cc_start: 0.6958 (mmm) cc_final: 0.6450 (tpt) REVERT: C 24 LEU cc_start: 0.8631 (mm) cc_final: 0.8228 (mm) REVERT: C 120 VAL cc_start: 0.9357 (t) cc_final: 0.9138 (t) REVERT: C 150 HIS cc_start: 0.7697 (t70) cc_final: 0.7360 (t70) REVERT: C 164 ARG cc_start: 0.8093 (mtt90) cc_final: 0.7820 (mtt90) REVERT: D 67 ARG cc_start: 0.8461 (ttm-80) cc_final: 0.8191 (ttm110) REVERT: D 68 MET cc_start: 0.8339 (tpp) cc_final: 0.8020 (mtp) REVERT: D 98 SER cc_start: 0.8955 (t) cc_final: 0.8752 (m) REVERT: D 117 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.8780 (ttpp) REVERT: D 156 MET cc_start: 0.8651 (mmm) cc_final: 0.8364 (mmt) REVERT: E 75 TYR cc_start: 0.8907 (m-10) cc_final: 0.8397 (m-10) REVERT: F 10 ASN cc_start: 0.8682 (m-40) cc_final: 0.8426 (m-40) REVERT: F 121 GLN cc_start: 0.8804 (tt0) cc_final: 0.8475 (mt0) REVERT: G 74 LEU cc_start: 0.9210 (tt) cc_final: 0.8979 (tp) REVERT: H 162 LEU cc_start: 0.8596 (pp) cc_final: 0.8199 (pt) REVERT: I 12 ARG cc_start: 0.8418 (ttm-80) cc_final: 0.8086 (ttm-80) REVERT: I 74 LEU cc_start: 0.9220 (tt) cc_final: 0.8956 (tp) REVERT: I 153 SER cc_start: 0.8795 (t) cc_final: 0.8573 (t) REVERT: I 165 TYR cc_start: 0.8234 (OUTLIER) cc_final: 0.7638 (m-80) REVERT: K 75 TYR cc_start: 0.8467 (m-10) cc_final: 0.8102 (m-10) REVERT: K 116 GLU cc_start: 0.8578 (mp0) cc_final: 0.8238 (mp0) REVERT: K 165 TYR cc_start: 0.8383 (OUTLIER) cc_final: 0.8165 (m-80) REVERT: L 49 ARG cc_start: 0.8869 (tpp80) cc_final: 0.8510 (ttm-80) REVERT: L 68 MET cc_start: 0.8426 (tpp) cc_final: 0.7857 (mtt) REVERT: L 196 ARG cc_start: 0.7988 (ttp80) cc_final: 0.7615 (ttp80) REVERT: M 29 LYS cc_start: 0.8616 (mtpp) cc_final: 0.8416 (mtpp) REVERT: M 62 GLU cc_start: 0.8146 (tp30) cc_final: 0.7858 (tp30) REVERT: N 59 LYS cc_start: 0.8923 (ttpp) cc_final: 0.8701 (ttpp) REVERT: N 65 PHE cc_start: 0.8878 (m-10) cc_final: 0.8675 (m-80) REVERT: N 90 LYS cc_start: 0.8622 (mmtp) cc_final: 0.8414 (mmmm) REVERT: O 28 LYS cc_start: 0.8984 (OUTLIER) cc_final: 0.8715 (mtpt) REVERT: O 151 LYS cc_start: 0.8789 (mptt) cc_final: 0.8410 (mptt) REVERT: O 165 TYR cc_start: 0.8091 (OUTLIER) cc_final: 0.7663 (m-80) REVERT: P 5 GLU cc_start: 0.6892 (pm20) cc_final: 0.6510 (pm20) REVERT: P 45 MET cc_start: 0.7782 (tmm) cc_final: 0.7378 (ttt) REVERT: P 78 ARG cc_start: 0.8141 (tpt90) cc_final: 0.7776 (tpt90) REVERT: P 121 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8607 (mt0) REVERT: P 156 MET cc_start: 0.8421 (mmm) cc_final: 0.8155 (mtp) REVERT: R 80 GLN cc_start: 0.8698 (tp40) cc_final: 0.8422 (tp40) REVERT: R 115 MET cc_start: 0.8934 (mmp) cc_final: 0.8385 (mmt) REVERT: S 23 LYS cc_start: 0.8905 (mttt) cc_final: 0.8605 (mttp) REVERT: S 29 LYS cc_start: 0.9075 (mttm) cc_final: 0.8787 (mttm) REVERT: T 5 GLU cc_start: 0.7080 (pm20) cc_final: 0.6835 (mp0) REVERT: T 8 LEU cc_start: 0.9166 (tp) cc_final: 0.8892 (tp) REVERT: T 80 GLN cc_start: 0.8771 (tp40) cc_final: 0.8402 (tp40) REVERT: T 121 GLN cc_start: 0.8586 (mt0) cc_final: 0.8375 (mt0) REVERT: V 151 LYS cc_start: 0.8441 (mmtm) cc_final: 0.8229 (mttm) REVERT: V 165 TYR cc_start: 0.8090 (OUTLIER) cc_final: 0.7550 (m-80) REVERT: W 68 MET cc_start: 0.8398 (OUTLIER) cc_final: 0.8171 (ttp) REVERT: W 80 GLN cc_start: 0.8707 (tp40) cc_final: 0.8379 (tp40) REVERT: X 25 LEU cc_start: 0.9184 (mt) cc_final: 0.8948 (mt) REVERT: X 29 LYS cc_start: 0.8801 (ttmm) cc_final: 0.8588 (ttmm) REVERT: X 62 GLU cc_start: 0.8000 (tp30) cc_final: 0.7743 (tp30) REVERT: X 144 VAL cc_start: 0.8979 (m) cc_final: 0.8760 (m) REVERT: X 145 ASN cc_start: 0.8373 (t0) cc_final: 0.8146 (t0) REVERT: Y 98 SER cc_start: 0.8889 (t) cc_final: 0.8533 (m) REVERT: Z 82 ARG cc_start: 0.8600 (mtt180) cc_final: 0.8294 (mtt180) REVERT: Z 144 VAL cc_start: 0.8957 (m) cc_final: 0.8727 (m) outliers start: 585 outliers final: 342 residues processed: 6216 average time/residue: 0.9141 time to fit residues: 9504.7247 Evaluate side-chains 6066 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 5700 time to evaluate : 8.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 98 SER Chi-restraints excluded: chain AA residue 124 THR Chi-restraints excluded: chain AA residue 135 THR Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 68 MET Chi-restraints excluded: chain AB residue 81 THR Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain BB residue 88 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain BB residue 144 VAL Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 124 THR Chi-restraints excluded: chain CB residue 125 LEU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 135 THR Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 153 SER Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 36 ILE Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 96 VAL Chi-restraints excluded: chain EB residue 117 LYS Chi-restraints excluded: chain EB residue 124 THR Chi-restraints excluded: chain EB residue 164 LEU Chi-restraints excluded: chain EB residue 195 LEU Chi-restraints excluded: chain FB residue 18 VAL Chi-restraints excluded: chain FB residue 25 LEU Chi-restraints excluded: chain FB residue 30 THR Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 144 VAL Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 61 GLN Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 84 THR Chi-restraints excluded: chain GB residue 87 LYS Chi-restraints excluded: chain GB residue 123 GLU Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 135 THR Chi-restraints excluded: chain GB residue 144 THR Chi-restraints excluded: chain HB residue 26 GLU Chi-restraints excluded: chain HB residue 30 THR Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 78 LEU Chi-restraints excluded: chain HB residue 101 SER Chi-restraints excluded: chain HB residue 153 SER Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 129 THR Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 114 VAL Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 109 GLU Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 30 THR Chi-restraints excluded: chain LB residue 144 VAL Chi-restraints excluded: chain MB residue 18 LEU Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 101 SER Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 36 ILE Chi-restraints excluded: chain QB residue 61 GLN Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 114 LEU Chi-restraints excluded: chain QB residue 132 MET Chi-restraints excluded: chain QB residue 135 THR Chi-restraints excluded: chain TA residue 17 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 30 THR Chi-restraints excluded: chain TA residue 44 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 84 THR Chi-restraints excluded: chain SA residue 102 THR Chi-restraints excluded: chain SA residue 124 THR Chi-restraints excluded: chain SA residue 129 THR Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 79 LEU Chi-restraints excluded: chain VA residue 101 SER Chi-restraints excluded: chain VA residue 160 ILE Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 135 THR Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain UA residue 189 SER Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 86 ILE Chi-restraints excluded: chain XA residue 88 SER Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 99 SER Chi-restraints excluded: chain XA residue 111 GLN Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 125 LEU Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain ZA residue 30 THR Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 101 SER Chi-restraints excluded: chain ZA residue 114 VAL Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 89 THR Chi-restraints excluded: chain YA residue 96 VAL Chi-restraints excluded: chain YA residue 124 THR Chi-restraints excluded: chain YA residue 129 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 42 ASP Chi-restraints excluded: chain BA residue 64 TYR Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 144 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain CA residue 129 THR Chi-restraints excluded: chain CA residue 135 THR Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain CA residue 156 MET Chi-restraints excluded: chain DA residue 15 LEU Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 51 ARG Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 74 LEU Chi-restraints excluded: chain DA residue 92 LEU Chi-restraints excluded: chain DA residue 114 VAL Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain DA residue 150 HIS Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 129 THR Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain EA residue 189 SER Chi-restraints excluded: chain FA residue 25 LEU Chi-restraints excluded: chain FA residue 30 THR Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 86 ILE Chi-restraints excluded: chain FA residue 88 SER Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 101 SER Chi-restraints excluded: chain FA residue 114 VAL Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 36 ILE Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 124 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain HA residue 38 LYS Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 60 ILE Chi-restraints excluded: chain HA residue 71 ILE Chi-restraints excluded: chain HA residue 86 ILE Chi-restraints excluded: chain HA residue 93 ASP Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 150 HIS Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 69 SER Chi-restraints excluded: chain IA residue 89 THR Chi-restraints excluded: chain IA residue 114 LEU Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain IA residue 151 MET Chi-restraints excluded: chain IA residue 189 SER Chi-restraints excluded: chain JA residue 79 LEU Chi-restraints excluded: chain JA residue 82 ARG Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 93 ASP Chi-restraints excluded: chain JA residue 98 GLU Chi-restraints excluded: chain JA residue 101 SER Chi-restraints excluded: chain JA residue 111 GLN Chi-restraints excluded: chain JA residue 114 VAL Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain JA residue 160 ILE Chi-restraints excluded: chain KA residue 127 VAL Chi-restraints excluded: chain LA residue 72 LEU Chi-restraints excluded: chain LA residue 80 LEU Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 160 ILE Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 45 MET Chi-restraints excluded: chain MA residue 73 ASP Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 135 THR Chi-restraints excluded: chain MA residue 195 LEU Chi-restraints excluded: chain NA residue 59 ILE Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 57 ARG Chi-restraints excluded: chain OA residue 98 SER Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 61 GLN Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 89 THR Chi-restraints excluded: chain QA residue 112 SER Chi-restraints excluded: chain QA residue 124 THR Chi-restraints excluded: chain QA residue 129 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 40 ILE Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 93 ASP Chi-restraints excluded: chain RA residue 111 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 61 GLN Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 130 GLN Chi-restraints excluded: chain B residue 135 THR Chi-restraints excluded: chain B residue 137 SER Chi-restraints excluded: chain C residue 74 LEU Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 97 LYS Chi-restraints excluded: chain D residue 117 LYS Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain F residue 16 LYS Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain G residue 26 GLU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain H residue 36 ILE Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 88 SER Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 150 HIS Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 45 MET Chi-restraints excluded: chain J residue 135 THR Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 42 ASP Chi-restraints excluded: chain K residue 56 VAL Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 30 THR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain N residue 138 SER Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 28 LYS Chi-restraints excluded: chain O residue 44 LEU Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 89 MET Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 121 GLN Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 LEU Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 188 LEU Chi-restraints excluded: chain R residue 189 SER Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 59 ILE Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 130 GLN Chi-restraints excluded: chain V residue 30 THR Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 42 LYS Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 68 MET Chi-restraints excluded: chain W residue 114 LEU Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 101 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 118 LYS Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain Y residue 16 LYS Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 30 THR Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 101 SER Chi-restraints excluded: chain Z residue 114 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 957 optimal weight: 4.9990 chunk 652 optimal weight: 4.9990 chunk 16 optimal weight: 8.9990 chunk 856 optimal weight: 2.9990 chunk 474 optimal weight: 9.9990 chunk 981 optimal weight: 1.9990 chunk 795 optimal weight: 0.0870 chunk 1 optimal weight: 3.9990 chunk 587 optimal weight: 5.9990 chunk 1032 optimal weight: 3.9990 chunk 290 optimal weight: 3.9990 overall best weight: 2.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 51 HIS CB 165 ASN DB 150 HIS EB 61 GLN EB 64 ASN FB 123 GLN FB 150 HIS GB 51 HIS GB 54 ASN GB 61 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 146 GLN GB 148 GLN HB 145 ASN HB 150 HIS ** IB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 148 GLN JB 123 GLN JB 150 HIS KB 121 GLN ** LB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 145 ASN MB 51 HIS MB 64 ASN MB 121 GLN NB 150 HIS QB 130 GLN QB 148 GLN TA 123 GLN TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 111 GLN UA 64 ASN ** UA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 14 ASN XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 64 ASN WA 148 GLN ZA 111 GLN YA 41 GLN YA 51 HIS YA 107 ASN YA 131 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CA 64 ASN CA 121 GLN CA 131 GLN ** DA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 123 GLN EA 64 ASN EA 121 GLN HA 123 GLN HA 145 ASN IA 64 ASN IA 148 GLN JA 123 GLN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 121 GLN MA 41 GLN MA 54 ASN MA 58 GLN MA 121 GLN MA 131 GLN OA 61 GLN OA 130 GLN OA 131 GLN PA 150 HIS QA 61 GLN QA 64 ASN ** QA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN RA 145 ASN B 54 ASN B 154 GLN C 20 ASN C 111 GLN C 123 GLN C 150 HIS ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 111 GLN E 123 GLN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 14 ASN H 61 GLN I 87 GLN J 41 GLN J 107 ASN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 123 GLN K 150 HIS ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 64 ASN ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 150 HIS P 61 GLN P 121 GLN Q 145 ASN Q 150 HIS ** R 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN R 121 GLN ** S 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 64 ASN T 130 GLN T 131 GLN V 123 GLN V 145 ASN V 150 HIS ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 121 GLN ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 111 GLN ** X 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN Z 123 GLN Total number of N/Q/H flips: 98 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8118 moved from start: 1.3895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 94316 Z= 0.244 Angle : 0.618 10.612 126684 Z= 0.317 Chirality : 0.035 0.187 15028 Planarity : 0.003 0.039 16218 Dihedral : 3.573 22.565 12920 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 12.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 6.59 % Allowed : 29.66 % Favored : 63.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.35 (0.07), residues: 11900 helix: 2.79 (0.05), residues: 10166 sheet: None (None), residues: 0 loop : -1.63 (0.12), residues: 1734 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP Z 105 HIS 0.012 0.001 HIS I 150 PHE 0.022 0.002 PHEKB 13 TYR 0.028 0.001 TYRFA 165 ARG 0.008 0.001 ARGDB 12 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6429 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 639 poor density : 5790 time to evaluate : 8.223 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: AA 5 GLU cc_start: 0.6495 (pm20) cc_final: 0.5667 (pm20) REVERT: AA 6 LYS cc_start: 0.7902 (ptpp) cc_final: 0.7639 (pttt) REVERT: AA 80 GLN cc_start: 0.8704 (tp40) cc_final: 0.8291 (tp40) REVERT: AA 115 MET cc_start: 0.8721 (mmm) cc_final: 0.8372 (mmm) REVERT: AA 132 MET cc_start: 0.7540 (tpt) cc_final: 0.7304 (tpt) REVERT: AA 136 MET cc_start: 0.8188 (mtt) cc_final: 0.7828 (mtt) REVERT: AA 147 ASN cc_start: 0.7990 (OUTLIER) cc_final: 0.7683 (t0) REVERT: AB 37 GLU cc_start: 0.7467 (tp30) cc_final: 0.6849 (tp30) REVERT: AB 45 MET cc_start: 0.7631 (tpt) cc_final: 0.6749 (tpt) REVERT: AB 68 MET cc_start: 0.8328 (OUTLIER) cc_final: 0.7578 (mtp) REVERT: AB 80 GLN cc_start: 0.8627 (tp40) cc_final: 0.8248 (tp40) REVERT: AB 130 GLN cc_start: 0.7738 (tm-30) cc_final: 0.6924 (tm-30) REVERT: BB 32 LEU cc_start: 0.9249 (mp) cc_final: 0.8993 (mp) REVERT: BB 50 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7142 (mm-30) REVERT: BB 53 ARG cc_start: 0.7851 (ttm170) cc_final: 0.7540 (mtt-85) REVERT: BB 117 LEU cc_start: 0.9527 (tp) cc_final: 0.9255 (tp) REVERT: BB 164 ARG cc_start: 0.8330 (mtt90) cc_final: 0.8129 (mtt90) REVERT: CB 68 MET cc_start: 0.8336 (OUTLIER) cc_final: 0.7863 (mtp) REVERT: CB 147 ASN cc_start: 0.7736 (m-40) cc_final: 0.7388 (m-40) REVERT: DB 74 LEU cc_start: 0.9020 (tt) cc_final: 0.8682 (tp) REVERT: DB 75 TYR cc_start: 0.8700 (m-10) cc_final: 0.8431 (m-10) REVERT: EB 13 PHE cc_start: 0.8563 (t80) cc_final: 0.8253 (t80) REVERT: FB 57 GLU cc_start: 0.7957 (tp30) cc_final: 0.7591 (tp30) REVERT: FB 91 GLU cc_start: 0.8014 (pm20) cc_final: 0.7239 (pm20) REVERT: GB 49 ARG cc_start: 0.8473 (ttm-80) cc_final: 0.8125 (ttt90) REVERT: GB 57 ARG cc_start: 0.8932 (OUTLIER) cc_final: 0.8527 (tmm-80) REVERT: GB 68 MET cc_start: 0.8303 (OUTLIER) cc_final: 0.8068 (mtt) REVERT: GB 80 GLN cc_start: 0.8739 (tp40) cc_final: 0.8377 (tp40) REVERT: HB 29 LYS cc_start: 0.9214 (tppt) cc_final: 0.8975 (mttm) REVERT: HB 50 GLU cc_start: 0.7011 (OUTLIER) cc_final: 0.6682 (mm-30) REVERT: HB 53 ARG cc_start: 0.7066 (mtt90) cc_final: 0.6527 (mtt90) REVERT: HB 63 ASP cc_start: 0.7528 (m-30) cc_final: 0.7297 (m-30) REVERT: HB 122 ASP cc_start: 0.7580 (t0) cc_final: 0.7361 (t0) REVERT: IB 122 PHE cc_start: 0.9134 (m-80) cc_final: 0.8721 (m-80) REVERT: KB 107 ASN cc_start: 0.9189 (p0) cc_final: 0.8988 (p0) REVERT: KB 130 GLN cc_start: 0.8230 (tm-30) cc_final: 0.7517 (tm-30) REVERT: LB 32 LEU cc_start: 0.9044 (mp) cc_final: 0.8797 (mp) REVERT: LB 63 ASP cc_start: 0.7672 (m-30) cc_final: 0.7390 (m-30) REVERT: MB 5 GLU cc_start: 0.6814 (pm20) cc_final: 0.6564 (mp0) REVERT: MB 18 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8660 (mp) REVERT: MB 80 GLN cc_start: 0.8733 (tp40) cc_final: 0.8388 (tp40) REVERT: MB 156 MET cc_start: 0.8570 (mmm) cc_final: 0.8305 (mmt) REVERT: NB 37 ARG cc_start: 0.8001 (tpp80) cc_final: 0.7768 (mtm-85) REVERT: NB 91 GLU cc_start: 0.6592 (mm-30) cc_final: 0.6297 (mm-30) REVERT: NB 98 GLU cc_start: 0.7848 (tp30) cc_final: 0.7595 (tp30) REVERT: NB 164 ARG cc_start: 0.8071 (mpt-90) cc_final: 0.7407 (mpt-90) REVERT: OB 80 GLN cc_start: 0.8741 (tp40) cc_final: 0.8340 (tp40) REVERT: PB 65 LEU cc_start: 0.9411 (tp) cc_final: 0.9173 (tp) REVERT: PB 165 TYR cc_start: 0.8131 (OUTLIER) cc_final: 0.7874 (m-80) REVERT: QB 58 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8347 (mm-40) REVERT: QB 68 MET cc_start: 0.8311 (tpp) cc_final: 0.8000 (mtt) REVERT: QB 80 GLN cc_start: 0.8825 (tp40) cc_final: 0.8379 (tp40) REVERT: QB 144 THR cc_start: 0.8944 (m) cc_final: 0.8699 (p) REVERT: TA 102 THR cc_start: 0.8720 (p) cc_final: 0.8486 (p) REVERT: TA 120 VAL cc_start: 0.9284 (t) cc_final: 0.9036 (t) REVERT: SA 42 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8377 (mtmm) REVERT: SA 80 GLN cc_start: 0.8742 (tp40) cc_final: 0.8327 (tp40) REVERT: UA 6 LYS cc_start: 0.7404 (pttm) cc_final: 0.6792 (ptpp) REVERT: UA 10 ASN cc_start: 0.8553 (m-40) cc_final: 0.8296 (m-40) REVERT: UA 121 GLN cc_start: 0.8623 (mt0) cc_final: 0.8203 (mt0) REVERT: XA 24 LEU cc_start: 0.9128 (mm) cc_final: 0.8897 (mm) REVERT: WA 85 MET cc_start: 0.8358 (mmm) cc_final: 0.8042 (mmt) REVERT: WA 92 MET cc_start: 0.8127 (ttm) cc_final: 0.7736 (ttp) REVERT: WA 115 MET cc_start: 0.8819 (mmp) cc_final: 0.8475 (mmp) REVERT: WA 147 ASN cc_start: 0.8026 (t0) cc_final: 0.7811 (t0) REVERT: ZA 74 LEU cc_start: 0.8786 (tt) cc_final: 0.8495 (tp) REVERT: ZA 165 TYR cc_start: 0.8306 (OUTLIER) cc_final: 0.7814 (m-80) REVERT: YA 6 LYS cc_start: 0.7520 (pttm) cc_final: 0.7304 (ptpp) REVERT: YA 61 GLN cc_start: 0.8054 (tp-100) cc_final: 0.7408 (tp-100) REVERT: YA 80 GLN cc_start: 0.8874 (tp40) cc_final: 0.8483 (tp40) REVERT: YA 121 GLN cc_start: 0.8790 (tt0) cc_final: 0.8573 (mt0) REVERT: BA 23 LYS cc_start: 0.8854 (mmtp) cc_final: 0.8636 (mmtp) REVERT: BA 57 GLU cc_start: 0.7859 (tp30) cc_final: 0.7486 (tp30) REVERT: BA 73 GLU cc_start: 0.7955 (tt0) cc_final: 0.7557 (tt0) REVERT: BA 91 GLU cc_start: 0.7530 (pm20) cc_final: 0.5909 (mm-30) REVERT: A 72 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8451 (mp) REVERT: CA 132 MET cc_start: 0.8570 (tpp) cc_final: 0.8280 (tpp) REVERT: DA 24 LEU cc_start: 0.8983 (mm) cc_final: 0.8763 (mm) REVERT: DA 74 LEU cc_start: 0.9257 (tt) cc_final: 0.9016 (tp) REVERT: EA 80 GLN cc_start: 0.8560 (tp40) cc_final: 0.8284 (tp40) REVERT: EA 132 MET cc_start: 0.8376 (tpp) cc_final: 0.7974 (tpp) REVERT: FA 16 ARG cc_start: 0.8372 (mtm-85) cc_final: 0.7959 (mtt-85) REVERT: FA 25 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8733 (mp) REVERT: FA 43 TYR cc_start: 0.8088 (OUTLIER) cc_final: 0.7635 (t80) REVERT: FA 98 GLU cc_start: 0.7855 (tp30) cc_final: 0.7602 (tp30) REVERT: GA 64 ASN cc_start: 0.8058 (m-40) cc_final: 0.7803 (m-40) REVERT: GA 80 GLN cc_start: 0.8703 (tp40) cc_final: 0.8345 (tp40) REVERT: HA 32 LEU cc_start: 0.8966 (mp) cc_final: 0.8648 (mp) REVERT: HA 60 ILE cc_start: 0.9532 (pt) cc_final: 0.9202 (pt) REVERT: HA 73 GLU cc_start: 0.8048 (tt0) cc_final: 0.7805 (tt0) REVERT: IA 104 LYS cc_start: 0.8221 (tppp) cc_final: 0.7997 (mmmm) REVERT: JA 32 LEU cc_start: 0.9354 (mp) cc_final: 0.9125 (mp) REVERT: JA 73 GLU cc_start: 0.8085 (tt0) cc_final: 0.7874 (tt0) REVERT: JA 149 MET cc_start: 0.7619 (mmm) cc_final: 0.7416 (mmm) REVERT: KA 98 SER cc_start: 0.8912 (m) cc_final: 0.8690 (t) REVERT: LA 23 LYS cc_start: 0.9038 (mttt) cc_final: 0.8764 (mmtp) REVERT: LA 43 TYR cc_start: 0.7246 (t80) cc_final: 0.6815 (t80) REVERT: LA 73 GLU cc_start: 0.7846 (tt0) cc_final: 0.7475 (tt0) REVERT: LA 74 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.9007 (tp) REVERT: LA 78 LEU cc_start: 0.9107 (tt) cc_final: 0.8903 (tp) REVERT: LA 160 ILE cc_start: 0.8981 (mp) cc_final: 0.8780 (tp) REVERT: MA 5 GLU cc_start: 0.6847 (pm20) cc_final: 0.6601 (mp0) REVERT: MA 80 GLN cc_start: 0.8593 (tp40) cc_final: 0.8314 (tp40) REVERT: MA 87 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8673 (mtmm) REVERT: NA 32 LEU cc_start: 0.9149 (mp) cc_final: 0.8924 (mp) REVERT: NA 98 GLU cc_start: 0.7661 (tp30) cc_final: 0.7329 (tp30) REVERT: OA 5 GLU cc_start: 0.6831 (pm20) cc_final: 0.6586 (mp0) REVERT: OA 57 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.8441 (ttp-170) REVERT: PA 53 ARG cc_start: 0.8155 (mtm-85) cc_final: 0.7772 (mtt90) REVERT: PA 55 ARG cc_start: 0.8326 (mmm160) cc_final: 0.7986 (mmm160) REVERT: RA 24 LEU cc_start: 0.8781 (mm) cc_final: 0.8410 (mm) REVERT: RA 62 GLU cc_start: 0.8063 (tp30) cc_final: 0.7690 (tp30) REVERT: RA 75 TYR cc_start: 0.8522 (m-10) cc_final: 0.8270 (m-10) REVERT: RA 145 ASN cc_start: 0.7634 (OUTLIER) cc_final: 0.7159 (m110) REVERT: B 68 MET cc_start: 0.8488 (OUTLIER) cc_final: 0.8077 (mtt) REVERT: B 80 GLN cc_start: 0.8748 (tp40) cc_final: 0.8370 (tp40) REVERT: C 12 ARG cc_start: 0.8369 (ttm-80) cc_final: 0.8070 (ttm-80) REVERT: C 120 VAL cc_start: 0.9419 (t) cc_final: 0.9196 (t) REVERT: C 164 ARG cc_start: 0.8148 (mtt90) cc_final: 0.7939 (mtt90) REVERT: D 67 ARG cc_start: 0.8515 (ttm-80) cc_final: 0.8191 (ttm110) REVERT: D 98 SER cc_start: 0.9025 (t) cc_final: 0.8776 (m) REVERT: D 117 LYS cc_start: 0.9115 (OUTLIER) cc_final: 0.8876 (ttpp) REVERT: E 149 MET cc_start: 0.8263 (mmt) cc_final: 0.8002 (mmm) REVERT: F 10 ASN cc_start: 0.8673 (m-40) cc_final: 0.8415 (m-40) REVERT: F 58 GLN cc_start: 0.8706 (mm-40) cc_final: 0.8479 (mm-40) REVERT: F 67 ARG cc_start: 0.8455 (ttm-80) cc_final: 0.8193 (ttm110) REVERT: F 78 ARG cc_start: 0.8208 (tpt90) cc_final: 0.7892 (tpt90) REVERT: G 165 TYR cc_start: 0.8509 (OUTLIER) cc_final: 0.8274 (t80) REVERT: H 5 GLU cc_start: 0.6919 (pm20) cc_final: 0.6126 (pm20) REVERT: H 8 LEU cc_start: 0.8985 (tp) cc_final: 0.8739 (tp) REVERT: H 162 LEU cc_start: 0.8692 (pp) cc_final: 0.8308 (pt) REVERT: I 74 LEU cc_start: 0.9202 (tt) cc_final: 0.8918 (tp) REVERT: I 86 ILE cc_start: 0.8923 (mt) cc_final: 0.8677 (mt) REVERT: I 165 TYR cc_start: 0.8353 (OUTLIER) cc_final: 0.7696 (m-80) REVERT: K 48 LYS cc_start: 0.8192 (OUTLIER) cc_final: 0.7990 (mtpt) REVERT: K 116 GLU cc_start: 0.8541 (mp0) cc_final: 0.8243 (mp0) REVERT: K 165 TYR cc_start: 0.8397 (OUTLIER) cc_final: 0.8196 (m-80) REVERT: L 49 ARG cc_start: 0.8916 (tpp80) cc_final: 0.8552 (ttm-80) REVERT: L 68 MET cc_start: 0.8464 (tpp) cc_final: 0.8028 (mtt) REVERT: L 99 MET cc_start: 0.7749 (mmp) cc_final: 0.7544 (mmp) REVERT: L 115 MET cc_start: 0.8577 (mmm) cc_final: 0.8377 (mmm) REVERT: M 29 LYS cc_start: 0.8699 (mtpp) cc_final: 0.8470 (mtpp) REVERT: M 62 GLU cc_start: 0.8133 (tp30) cc_final: 0.7798 (tp30) REVERT: M 74 LEU cc_start: 0.8998 (tt) cc_final: 0.8629 (tp) REVERT: M 123 GLN cc_start: 0.8682 (OUTLIER) cc_final: 0.8400 (mm110) REVERT: M 149 MET cc_start: 0.8234 (mmt) cc_final: 0.8029 (mmp) REVERT: N 90 LYS cc_start: 0.8621 (mmtp) cc_final: 0.8414 (mmmm) REVERT: O 165 TYR cc_start: 0.8062 (OUTLIER) cc_final: 0.7596 (m-80) REVERT: P 117 LYS cc_start: 0.9055 (tptm) cc_final: 0.8768 (ttmm) REVERT: P 121 GLN cc_start: 0.8905 (OUTLIER) cc_final: 0.8597 (mt0) REVERT: R 73 ASP cc_start: 0.7480 (OUTLIER) cc_final: 0.7203 (m-30) REVERT: R 80 GLN cc_start: 0.8682 (tp40) cc_final: 0.8366 (tp40) REVERT: R 114 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8782 (mp) REVERT: R 115 MET cc_start: 0.8920 (mmp) cc_final: 0.8330 (mmt) REVERT: T 5 GLU cc_start: 0.7094 (pm20) cc_final: 0.6862 (mp0) REVERT: T 80 GLN cc_start: 0.8845 (tp40) cc_final: 0.8431 (tp40) REVERT: W 44 ASN cc_start: 0.7569 (t0) cc_final: 0.6881 (t0) REVERT: W 80 GLN cc_start: 0.8776 (tp40) cc_final: 0.8522 (tp40) REVERT: W 114 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8883 (tp) REVERT: W 130 GLN cc_start: 0.7982 (pp30) cc_final: 0.7733 (tm-30) REVERT: X 57 GLU cc_start: 0.7924 (tt0) cc_final: 0.7700 (tt0) REVERT: X 73 GLU cc_start: 0.7859 (tt0) cc_final: 0.7541 (tt0) REVERT: X 144 VAL cc_start: 0.8819 (m) cc_final: 0.8575 (m) REVERT: Y 9 PHE cc_start: 0.8300 (t80) cc_final: 0.8048 (t80) REVERT: Z 82 ARG cc_start: 0.8649 (mtt180) cc_final: 0.8316 (mtt180) outliers start: 639 outliers final: 425 residues processed: 5985 average time/residue: 0.8778 time to fit residues: 8766.5483 Evaluate side-chains 6032 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 5578 time to evaluate : 8.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 71 ARG Chi-restraints excluded: chain AA residue 135 THR Chi-restraints excluded: chain AA residue 147 ASN Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 68 MET Chi-restraints excluded: chain AB residue 81 THR Chi-restraints excluded: chain AB residue 89 THR Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 30 THR Chi-restraints excluded: chain BB residue 86 ILE Chi-restraints excluded: chain BB residue 102 THR Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 124 THR Chi-restraints excluded: chain CB residue 125 LEU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 135 THR Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 86 ILE Chi-restraints excluded: chain DB residue 101 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 36 ILE Chi-restraints excluded: chain EB residue 117 LYS Chi-restraints excluded: chain EB residue 124 THR Chi-restraints excluded: chain EB residue 129 THR Chi-restraints excluded: chain EB residue 164 LEU Chi-restraints excluded: chain FB residue 25 LEU Chi-restraints excluded: chain FB residue 101 SER Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 123 GLU Chi-restraints excluded: chain GB residue 128 GLN Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 135 THR Chi-restraints excluded: chain GB residue 144 THR Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain GB residue 147 ASN Chi-restraints excluded: chain HB residue 26 GLU Chi-restraints excluded: chain HB residue 30 THR Chi-restraints excluded: chain HB residue 50 GLU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 86 ILE Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 101 SER Chi-restraints excluded: chain HB residue 114 VAL Chi-restraints excluded: chain HB residue 118 LYS Chi-restraints excluded: chain HB residue 153 SER Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 26 GLU Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 114 VAL Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 83 VAL Chi-restraints excluded: chain KB residue 109 GLU Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 30 THR Chi-restraints excluded: chain LB residue 85 LEU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 144 VAL Chi-restraints excluded: chain LB residue 145 ASN Chi-restraints excluded: chain MB residue 18 LEU Chi-restraints excluded: chain MB residue 27 LYS Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 60 ILE Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 160 ILE Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 36 ILE Chi-restraints excluded: chain OB residue 61 GLN Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain PB residue 30 THR Chi-restraints excluded: chain PB residue 85 LEU Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain PB residue 114 VAL Chi-restraints excluded: chain PB residue 153 SER Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 36 ILE Chi-restraints excluded: chain QB residue 61 GLN Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 30 THR Chi-restraints excluded: chain TA residue 44 LEU Chi-restraints excluded: chain TA residue 80 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 88 SER Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 42 LYS Chi-restraints excluded: chain SA residue 56 ILE Chi-restraints excluded: chain SA residue 124 THR Chi-restraints excluded: chain SA residue 129 THR Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 90 LYS Chi-restraints excluded: chain VA residue 160 ILE Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 135 THR Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 86 ILE Chi-restraints excluded: chain XA residue 88 SER Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 111 GLN Chi-restraints excluded: chain XA residue 118 LYS Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain WA residue 36 ILE Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 88 VAL Chi-restraints excluded: chain WA residue 98 SER Chi-restraints excluded: chain WA residue 125 LEU Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 86 ILE Chi-restraints excluded: chain ZA residue 114 VAL Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 89 THR Chi-restraints excluded: chain YA residue 124 THR Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 18 VAL Chi-restraints excluded: chain BA residue 42 ASP Chi-restraints excluded: chain BA residue 64 TYR Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 93 ASP Chi-restraints excluded: chain BA residue 104 ILE Chi-restraints excluded: chain BA residue 144 VAL Chi-restraints excluded: chain BA residue 152 LEU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 43 TYR Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain CA residue 35 LYS Chi-restraints excluded: chain CA residue 36 ILE Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 129 THR Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain CA residue 156 MET Chi-restraints excluded: chain DA residue 15 LEU Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 30 THR Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 88 SER Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain EA residue 61 GLN Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain FA residue 25 LEU Chi-restraints excluded: chain FA residue 30 THR Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 88 SER Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 101 SER Chi-restraints excluded: chain FA residue 114 VAL Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 36 ILE Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 124 THR Chi-restraints excluded: chain GA residue 129 THR Chi-restraints excluded: chain GA residue 143 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain HA residue 38 LYS Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 86 ILE Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 93 ASP Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 145 ASN Chi-restraints excluded: chain HA residue 150 HIS Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 89 THR Chi-restraints excluded: chain IA residue 114 LEU Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain IA residue 151 MET Chi-restraints excluded: chain JA residue 7 LYS Chi-restraints excluded: chain JA residue 93 ASP Chi-restraints excluded: chain JA residue 101 SER Chi-restraints excluded: chain JA residue 111 GLN Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain JA residue 160 ILE Chi-restraints excluded: chain KA residue 36 ILE Chi-restraints excluded: chain KA residue 61 GLN Chi-restraints excluded: chain KA residue 69 SER Chi-restraints excluded: chain KA residue 114 LEU Chi-restraints excluded: chain KA residue 127 VAL Chi-restraints excluded: chain KA residue 147 ASN Chi-restraints excluded: chain LA residue 44 LEU Chi-restraints excluded: chain LA residue 74 LEU Chi-restraints excluded: chain LA residue 80 LEU Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 41 GLN Chi-restraints excluded: chain MA residue 68 MET Chi-restraints excluded: chain MA residue 87 LYS Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain MA residue 195 LEU Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 86 ILE Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 114 VAL Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 160 ILE Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 57 ARG Chi-restraints excluded: chain OA residue 61 GLN Chi-restraints excluded: chain OA residue 162 LEU Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 150 HIS Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 61 GLN Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 88 VAL Chi-restraints excluded: chain QA residue 89 THR Chi-restraints excluded: chain QA residue 97 LYS Chi-restraints excluded: chain QA residue 111 ILE Chi-restraints excluded: chain QA residue 112 SER Chi-restraints excluded: chain QA residue 129 THR Chi-restraints excluded: chain QA residue 143 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 7 LYS Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 72 LEU Chi-restraints excluded: chain RA residue 93 ASP Chi-restraints excluded: chain RA residue 111 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 145 ASN Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 61 GLN Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 130 GLN Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 74 LEU Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 118 LYS Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 97 LYS Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 117 LYS Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 15 LEU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 50 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 118 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain F residue 16 LYS Chi-restraints excluded: chain F residue 23 LYS Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain G residue 26 GLU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 101 SER Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 88 SER Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 150 HIS Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 26 GLU Chi-restraints excluded: chain K residue 42 ASP Chi-restraints excluded: chain K residue 48 LYS Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 67 GLU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 88 SER Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 114 LEU Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 30 THR Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 92 LEU Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 89 MET Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 150 HIS Chi-restraints excluded: chain O residue 153 SER Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 17 GLU Chi-restraints excluded: chain P residue 61 GLN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 121 GLN Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 143 THR Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 LEU Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain R residue 17 GLU Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 114 LEU Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 59 ILE Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 130 GLN Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 30 THR Chi-restraints excluded: chain V residue 50 GLU Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 42 LYS Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 114 LEU Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain X residue 17 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 101 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 118 LYS Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 23 LYS Chi-restraints excluded: chain Z residue 30 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 101 SER Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 123 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 386 optimal weight: 8.9990 chunk 1035 optimal weight: 0.9990 chunk 227 optimal weight: 10.0000 chunk 675 optimal weight: 0.8980 chunk 283 optimal weight: 2.9990 chunk 1151 optimal weight: 4.9990 chunk 955 optimal weight: 2.9990 chunk 533 optimal weight: 0.8980 chunk 95 optimal weight: 0.9990 chunk 380 optimal weight: 6.9990 chunk 604 optimal weight: 2.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 121 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 154 GLN CB 61 GLN CB 80 GLN ** CB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 165 ASN DB 123 GLN EB 61 GLN EB 146 GLN FB 150 HIS GB 54 ASN GB 61 GLN GB 107 ASN GB 130 GLN GB 146 GLN HB 123 GLN HB 150 HIS IB 148 GLN JB 150 HIS KB 146 GLN LB 145 ASN LB 172 ASN MB 64 ASN MB 121 GLN MB 148 GLN ** NB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 150 HIS QB 148 GLN TA 150 HIS TA 172 ASN ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 121 GLN XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 64 ASN YA 41 GLN YA 61 GLN YA 107 ASN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 150 HIS ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 123 GLN A 150 HIS CA 51 HIS CA 64 ASN ** DA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 123 GLN DA 150 HIS EA 41 GLN EA 64 ASN EA 121 GLN HA 123 GLN HA 145 ASN HA 150 HIS IA 58 GLN IA 64 ASN IA 148 GLN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 121 GLN KA 131 GLN MA 41 GLN MA 54 ASN MA 58 GLN MA 121 GLN OA 61 GLN OA 131 GLN PA 150 HIS ** QA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 120 HIS ** QA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN RA 145 ASN B 54 ASN B 64 ASN B 130 GLN B 131 GLN C 111 GLN ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 154 GLN ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 107 ASN F 131 GLN I 87 GLN I 150 HIS J 41 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 64 ASN L 121 GLN ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 10 ASN N 154 GLN ** P 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 121 GLN ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN T 64 ASN ** T 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 130 GLN V 123 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 111 GLN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8084 moved from start: 1.4029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 94316 Z= 0.201 Angle : 0.613 10.023 126684 Z= 0.312 Chirality : 0.035 0.210 15028 Planarity : 0.003 0.043 16218 Dihedral : 3.520 25.266 12920 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 12.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 5.51 % Allowed : 31.87 % Favored : 62.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.57 (0.07), residues: 11900 helix: 3.01 (0.05), residues: 10098 sheet: None (None), residues: 0 loop : -1.85 (0.12), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP Z 105 HIS 0.009 0.001 HISPA 150 PHE 0.021 0.002 PHEIA 13 TYR 0.031 0.001 TYRFA 165 ARG 0.008 0.001 ARGZA 164 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6282 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 5748 time to evaluate : 8.510 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: AA 68 MET cc_start: 0.8446 (tpp) cc_final: 0.7994 (ttm) REVERT: AA 80 GLN cc_start: 0.8671 (tp40) cc_final: 0.8251 (tp40) REVERT: AA 115 MET cc_start: 0.8710 (mmm) cc_final: 0.8294 (mmm) REVERT: AA 132 MET cc_start: 0.7597 (tpt) cc_final: 0.7295 (tpt) REVERT: AA 136 MET cc_start: 0.8116 (mtt) cc_final: 0.7806 (mtt) REVERT: AA 147 ASN cc_start: 0.7937 (OUTLIER) cc_final: 0.7594 (t0) REVERT: AB 37 GLU cc_start: 0.7382 (tp30) cc_final: 0.6839 (tp30) REVERT: AB 68 MET cc_start: 0.8277 (OUTLIER) cc_final: 0.7572 (mtp) REVERT: AB 80 GLN cc_start: 0.8637 (tp40) cc_final: 0.8328 (tp40) REVERT: BB 32 LEU cc_start: 0.9203 (mp) cc_final: 0.8957 (mp) REVERT: BB 74 LEU cc_start: 0.9022 (tt) cc_final: 0.8728 (tp) REVERT: BB 117 LEU cc_start: 0.9507 (tp) cc_final: 0.9295 (tp) REVERT: BB 151 LYS cc_start: 0.9082 (mmtm) cc_final: 0.8811 (mttp) REVERT: CB 68 MET cc_start: 0.8323 (OUTLIER) cc_final: 0.7467 (mtp) REVERT: CB 85 MET cc_start: 0.8655 (mmm) cc_final: 0.8343 (mmt) REVERT: CB 132 MET cc_start: 0.7690 (tpt) cc_final: 0.7470 (tpt) REVERT: DB 74 LEU cc_start: 0.9051 (tt) cc_final: 0.8757 (tp) REVERT: FB 57 GLU cc_start: 0.7778 (tp30) cc_final: 0.7378 (tp30) REVERT: FB 91 GLU cc_start: 0.7951 (pm20) cc_final: 0.7398 (pm20) REVERT: GB 68 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7648 (mtp) REVERT: GB 80 GLN cc_start: 0.8691 (tp40) cc_final: 0.8363 (tp40) REVERT: GB 196 ARG cc_start: 0.7048 (tpp80) cc_final: 0.6847 (ttm-80) REVERT: HB 29 LYS cc_start: 0.9228 (tppt) cc_final: 0.8991 (mttm) REVERT: HB 63 ASP cc_start: 0.7466 (m-30) cc_final: 0.7180 (m-30) REVERT: IB 122 PHE cc_start: 0.9073 (m-80) cc_final: 0.8750 (m-80) REVERT: IB 136 MET cc_start: 0.8387 (mtt) cc_final: 0.8021 (mtt) REVERT: JB 150 HIS cc_start: 0.8021 (t-90) cc_final: 0.7628 (t-90) REVERT: KB 130 GLN cc_start: 0.8297 (tm-30) cc_final: 0.7615 (tm-30) REVERT: LB 32 LEU cc_start: 0.9000 (mp) cc_final: 0.8763 (mp) REVERT: LB 63 ASP cc_start: 0.7674 (m-30) cc_final: 0.7348 (m-30) REVERT: LB 65 LEU cc_start: 0.9377 (tp) cc_final: 0.9126 (tp) REVERT: LB 151 LYS cc_start: 0.7958 (mmtp) cc_final: 0.7139 (mttp) REVERT: LB 165 TYR cc_start: 0.8717 (OUTLIER) cc_final: 0.8301 (m-80) REVERT: MB 80 GLN cc_start: 0.8663 (tp40) cc_final: 0.8327 (tp40) REVERT: NB 73 GLU cc_start: 0.7743 (tt0) cc_final: 0.7472 (tt0) REVERT: NB 74 LEU cc_start: 0.9000 (tt) cc_final: 0.8696 (tp) REVERT: OB 80 GLN cc_start: 0.8684 (tp40) cc_final: 0.8281 (tp40) REVERT: PB 65 LEU cc_start: 0.9383 (tp) cc_final: 0.9122 (tp) REVERT: PB 165 TYR cc_start: 0.8161 (OUTLIER) cc_final: 0.7640 (m-80) REVERT: QB 58 GLN cc_start: 0.8503 (mm-40) cc_final: 0.8276 (mm-40) REVERT: QB 68 MET cc_start: 0.8293 (tpp) cc_final: 0.7999 (mtt) REVERT: QB 80 GLN cc_start: 0.8769 (tp40) cc_final: 0.8318 (tp40) REVERT: TA 120 VAL cc_start: 0.9363 (t) cc_final: 0.9163 (t) REVERT: TA 164 ARG cc_start: 0.8403 (mmt90) cc_final: 0.8126 (mmt90) REVERT: SA 80 GLN cc_start: 0.8703 (tp40) cc_final: 0.8393 (tp40) REVERT: UA 117 LYS cc_start: 0.8838 (ttmm) cc_final: 0.8571 (ttmm) REVERT: UA 121 GLN cc_start: 0.8442 (mt0) cc_final: 0.8196 (mt0) REVERT: UA 126 ASP cc_start: 0.7660 (m-30) cc_final: 0.7451 (m-30) REVERT: XA 12 ARG cc_start: 0.8245 (ttm-80) cc_final: 0.7803 (ttm-80) REVERT: XA 32 LEU cc_start: 0.9300 (mt) cc_final: 0.9038 (mt) REVERT: WA 85 MET cc_start: 0.8183 (mmm) cc_final: 0.7913 (mmt) REVERT: WA 147 ASN cc_start: 0.8019 (t0) cc_final: 0.7811 (t0) REVERT: ZA 74 LEU cc_start: 0.8809 (tt) cc_final: 0.8577 (tp) REVERT: ZA 165 TYR cc_start: 0.8374 (OUTLIER) cc_final: 0.7900 (m-80) REVERT: YA 61 GLN cc_start: 0.8087 (tp40) cc_final: 0.7517 (tp-100) REVERT: YA 80 GLN cc_start: 0.8856 (tp40) cc_final: 0.8379 (tp40) REVERT: YA 121 GLN cc_start: 0.8813 (OUTLIER) cc_final: 0.8570 (mt0) REVERT: BA 23 LYS cc_start: 0.8827 (mmtp) cc_final: 0.8624 (mmtp) REVERT: BA 57 GLU cc_start: 0.7853 (tp30) cc_final: 0.7427 (tp30) REVERT: BA 73 GLU cc_start: 0.7953 (tt0) cc_final: 0.7578 (tt0) REVERT: BA 91 GLU cc_start: 0.7559 (pm20) cc_final: 0.6586 (pm20) REVERT: A 165 TYR cc_start: 0.8088 (m-80) cc_final: 0.7786 (m-80) REVERT: DA 24 LEU cc_start: 0.8943 (mm) cc_final: 0.8728 (mm) REVERT: DA 74 LEU cc_start: 0.9234 (tt) cc_final: 0.8987 (tp) REVERT: EA 80 GLN cc_start: 0.8494 (tp40) cc_final: 0.8169 (tp40) REVERT: FA 25 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8604 (mp) REVERT: FA 43 TYR cc_start: 0.7937 (OUTLIER) cc_final: 0.7563 (t80) REVERT: FA 78 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8725 (tp) REVERT: FA 91 GLU cc_start: 0.7765 (pm20) cc_final: 0.7550 (pm20) REVERT: FA 98 GLU cc_start: 0.7866 (tp30) cc_final: 0.7624 (tp30) REVERT: FA 168 GLU cc_start: 0.7770 (tp30) cc_final: 0.7500 (tp30) REVERT: GA 80 GLN cc_start: 0.8572 (tp40) cc_final: 0.8309 (tp40) REVERT: HA 32 LEU cc_start: 0.8897 (mp) cc_final: 0.8614 (mp) REVERT: HA 60 ILE cc_start: 0.9464 (pt) cc_final: 0.9176 (pt) REVERT: JA 32 LEU cc_start: 0.9289 (mp) cc_final: 0.9077 (mp) REVERT: JA 73 GLU cc_start: 0.8071 (tt0) cc_final: 0.7801 (tt0) REVERT: JA 93 ASP cc_start: 0.8571 (OUTLIER) cc_final: 0.8307 (p0) REVERT: KA 98 SER cc_start: 0.8899 (m) cc_final: 0.8698 (t) REVERT: KA 115 MET cc_start: 0.8387 (mmm) cc_final: 0.8169 (mmm) REVERT: KA 131 GLN cc_start: 0.7909 (OUTLIER) cc_final: 0.7647 (mt0) REVERT: LA 23 LYS cc_start: 0.9038 (mttt) cc_final: 0.8805 (mmtp) REVERT: LA 28 LYS cc_start: 0.8872 (ttmt) cc_final: 0.8636 (mtpt) REVERT: LA 73 GLU cc_start: 0.7894 (tt0) cc_final: 0.7500 (tt0) REVERT: LA 78 LEU cc_start: 0.9040 (tt) cc_final: 0.8810 (tp) REVERT: LA 165 TYR cc_start: 0.7879 (OUTLIER) cc_final: 0.7283 (t80) REVERT: MA 80 GLN cc_start: 0.8473 (tp40) cc_final: 0.8215 (tp40) REVERT: NA 32 LEU cc_start: 0.9042 (mp) cc_final: 0.8840 (mp) REVERT: NA 98 GLU cc_start: 0.7634 (tp30) cc_final: 0.7274 (tp30) REVERT: OA 57 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8394 (ttp-170) REVERT: OA 92 MET cc_start: 0.8145 (mtp) cc_final: 0.7897 (mtm) REVERT: PA 53 ARG cc_start: 0.8203 (mtm-85) cc_final: 0.7842 (mtt90) REVERT: PA 90 LYS cc_start: 0.6951 (tmtt) cc_final: 0.6570 (tmtt) REVERT: RA 62 GLU cc_start: 0.8040 (tp30) cc_final: 0.7651 (tp30) REVERT: RA 74 LEU cc_start: 0.9087 (tt) cc_final: 0.8771 (tp) REVERT: RA 98 GLU cc_start: 0.7699 (tt0) cc_final: 0.7421 (tt0) REVERT: B 68 MET cc_start: 0.8381 (OUTLIER) cc_final: 0.7844 (mtp) REVERT: B 73 ASP cc_start: 0.7794 (OUTLIER) cc_final: 0.7452 (m-30) REVERT: B 80 GLN cc_start: 0.8691 (tp40) cc_final: 0.8376 (tp40) REVERT: C 12 ARG cc_start: 0.8324 (ttm-80) cc_final: 0.8008 (ttm-80) REVERT: C 55 ARG cc_start: 0.8376 (mmm160) cc_final: 0.8044 (mmm160) REVERT: C 120 VAL cc_start: 0.9422 (t) cc_final: 0.9186 (t) REVERT: D 67 ARG cc_start: 0.8493 (ttm-80) cc_final: 0.8244 (ttm110) REVERT: D 68 MET cc_start: 0.8445 (tpp) cc_final: 0.7854 (mtp) REVERT: D 72 VAL cc_start: 0.9307 (t) cc_final: 0.8996 (t) REVERT: D 98 SER cc_start: 0.8925 (t) cc_final: 0.8646 (m) REVERT: E 12 ARG cc_start: 0.8379 (ttm-80) cc_final: 0.8138 (ttm170) REVERT: E 21 ARG cc_start: 0.8673 (tpt-90) cc_final: 0.8458 (tpt-90) REVERT: E 55 ARG cc_start: 0.8583 (mmm160) cc_final: 0.8371 (mmm160) REVERT: E 74 LEU cc_start: 0.9162 (tt) cc_final: 0.8949 (tp) REVERT: E 165 TYR cc_start: 0.8587 (OUTLIER) cc_final: 0.8251 (m-80) REVERT: F 78 ARG cc_start: 0.8127 (tpt90) cc_final: 0.7887 (tpt90) REVERT: F 121 GLN cc_start: 0.8746 (tt0) cc_final: 0.8479 (mt0) REVERT: G 124 LEU cc_start: 0.9429 (mt) cc_final: 0.9201 (mt) REVERT: G 165 TYR cc_start: 0.8509 (OUTLIER) cc_final: 0.8268 (t80) REVERT: H 5 GLU cc_start: 0.6869 (pm20) cc_final: 0.6031 (pm20) REVERT: H 162 LEU cc_start: 0.8584 (pp) cc_final: 0.8120 (pt) REVERT: I 24 LEU cc_start: 0.8919 (mm) cc_final: 0.8552 (mm) REVERT: I 74 LEU cc_start: 0.9117 (tt) cc_final: 0.8868 (tp) REVERT: I 151 LYS cc_start: 0.8855 (OUTLIER) cc_final: 0.8368 (mppt) REVERT: I 165 TYR cc_start: 0.8259 (OUTLIER) cc_final: 0.7617 (m-80) REVERT: K 60 ILE cc_start: 0.9437 (pt) cc_final: 0.9073 (pt) REVERT: K 116 GLU cc_start: 0.8451 (mp0) cc_final: 0.8223 (mp0) REVERT: K 165 TYR cc_start: 0.8328 (OUTLIER) cc_final: 0.7961 (m-80) REVERT: L 49 ARG cc_start: 0.8890 (tpp80) cc_final: 0.8666 (ttm-80) REVERT: L 68 MET cc_start: 0.8438 (OUTLIER) cc_final: 0.7985 (mtt) REVERT: M 29 LYS cc_start: 0.8618 (mtpp) cc_final: 0.8276 (mtpp) REVERT: M 74 LEU cc_start: 0.8994 (tt) cc_final: 0.8652 (tp) REVERT: M 123 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.8357 (mm110) REVERT: O 124 LEU cc_start: 0.9611 (OUTLIER) cc_final: 0.9285 (mm) REVERT: O 165 TYR cc_start: 0.8079 (OUTLIER) cc_final: 0.7625 (m-80) REVERT: P 117 LYS cc_start: 0.9015 (tptm) cc_final: 0.8730 (ttmm) REVERT: P 121 GLN cc_start: 0.8794 (OUTLIER) cc_final: 0.8543 (mt0) REVERT: Q 123 GLN cc_start: 0.8897 (mm-40) cc_final: 0.8506 (mm110) REVERT: R 73 ASP cc_start: 0.7444 (OUTLIER) cc_final: 0.7130 (m-30) REVERT: R 80 GLN cc_start: 0.8646 (tp40) cc_final: 0.8372 (tp40) REVERT: R 115 MET cc_start: 0.8832 (mmp) cc_final: 0.8270 (mmt) REVERT: S 15 LEU cc_start: 0.9067 (mt) cc_final: 0.8855 (mt) REVERT: T 71 ARG cc_start: 0.7792 (mmt-90) cc_final: 0.7587 (mmt-90) REVERT: T 80 GLN cc_start: 0.8799 (tp40) cc_final: 0.8407 (tp40) REVERT: V 74 LEU cc_start: 0.8914 (tt) cc_final: 0.8646 (tp) REVERT: V 159 LYS cc_start: 0.8023 (mtmm) cc_final: 0.7620 (mtmm) REVERT: W 80 GLN cc_start: 0.8745 (tp40) cc_final: 0.8517 (tp40) REVERT: W 130 GLN cc_start: 0.7890 (OUTLIER) cc_final: 0.7664 (tm-30) REVERT: X 28 LYS cc_start: 0.8736 (ptmt) cc_final: 0.8373 (ttpp) REVERT: X 29 LYS cc_start: 0.8999 (ttmm) cc_final: 0.8488 (mttp) REVERT: X 62 GLU cc_start: 0.7904 (tp30) cc_final: 0.7660 (tp30) REVERT: X 73 GLU cc_start: 0.7775 (tt0) cc_final: 0.7452 (tt0) REVERT: X 74 LEU cc_start: 0.9038 (tt) cc_final: 0.8676 (tp) REVERT: X 150 HIS cc_start: 0.7660 (t-90) cc_final: 0.7236 (t70) REVERT: X 164 ARG cc_start: 0.8425 (mtt90) cc_final: 0.7908 (mtt90) REVERT: Y 188 LEU cc_start: 0.8104 (tp) cc_final: 0.7893 (tp) REVERT: Z 98 GLU cc_start: 0.7750 (tp30) cc_final: 0.7521 (tp30) outliers start: 534 outliers final: 366 residues processed: 5896 average time/residue: 0.8635 time to fit residues: 8505.6835 Evaluate side-chains 5948 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 5553 time to evaluate : 8.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 71 ARG Chi-restraints excluded: chain AA residue 129 THR Chi-restraints excluded: chain AA residue 147 ASN Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 68 MET Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 88 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain CB residue 16 LYS Chi-restraints excluded: chain CB residue 61 GLN Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 135 THR Chi-restraints excluded: chain CB residue 138 SER Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 66 VAL Chi-restraints excluded: chain DB residue 88 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 17 GLU Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 117 LYS Chi-restraints excluded: chain EB residue 124 THR Chi-restraints excluded: chain EB residue 146 GLN Chi-restraints excluded: chain EB residue 164 LEU Chi-restraints excluded: chain FB residue 30 THR Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 101 SER Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 148 LEU Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 123 GLU Chi-restraints excluded: chain GB residue 128 GLN Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain GB residue 147 ASN Chi-restraints excluded: chain HB residue 62 GLU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 79 LEU Chi-restraints excluded: chain HB residue 114 VAL Chi-restraints excluded: chain HB residue 118 LYS Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 114 LEU Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 26 GLU Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 98 GLU Chi-restraints excluded: chain JB residue 114 VAL Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 109 GLU Chi-restraints excluded: chain KB residue 146 GLN Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 67 GLU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 144 VAL Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 30 LYS Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 96 LEU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 159 LYS Chi-restraints excluded: chain NB residue 160 ILE Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain PB residue 85 LEU Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain PB residue 114 VAL Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 114 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 44 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 88 SER Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 45 MET Chi-restraints excluded: chain SA residue 102 THR Chi-restraints excluded: chain SA residue 146 GLN Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 88 SER Chi-restraints excluded: chain VA residue 90 LYS Chi-restraints excluded: chain VA residue 101 SER Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 88 SER Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 111 GLN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain WA residue 69 SER Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 83 VAL Chi-restraints excluded: chain WA residue 95 VAL Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 101 SER Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 89 THR Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 121 GLN Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 17 LEU Chi-restraints excluded: chain BA residue 18 VAL Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 93 ASP Chi-restraints excluded: chain BA residue 104 ILE Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain DA residue 15 LEU Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 30 THR Chi-restraints excluded: chain DA residue 44 LEU Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 114 VAL Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain DA residue 150 HIS Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 112 SER Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain FA residue 25 LEU Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 88 SER Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 153 SER Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 143 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain HA residue 38 LYS Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 44 LEU Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 79 LEU Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 103 LEU Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 144 VAL Chi-restraints excluded: chain HA residue 145 ASN Chi-restraints excluded: chain HA residue 150 HIS Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 114 LEU Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain IA residue 151 MET Chi-restraints excluded: chain JA residue 7 LYS Chi-restraints excluded: chain JA residue 72 LEU Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 93 ASP Chi-restraints excluded: chain JA residue 111 GLN Chi-restraints excluded: chain JA residue 114 VAL Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain KA residue 61 GLN Chi-restraints excluded: chain KA residue 69 SER Chi-restraints excluded: chain KA residue 131 GLN Chi-restraints excluded: chain KA residue 144 THR Chi-restraints excluded: chain KA residue 147 ASN Chi-restraints excluded: chain LA residue 25 LEU Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 44 LEU Chi-restraints excluded: chain LA residue 58 HIS Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 27 LYS Chi-restraints excluded: chain MA residue 68 MET Chi-restraints excluded: chain MA residue 125 LEU Chi-restraints excluded: chain MA residue 144 THR Chi-restraints excluded: chain MA residue 147 ASN Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain NA residue 9 GLU Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 85 LEU Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 160 ILE Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 173 TYR Chi-restraints excluded: chain OA residue 57 ARG Chi-restraints excluded: chain OA residue 61 GLN Chi-restraints excluded: chain OA residue 134 ASP Chi-restraints excluded: chain PA residue 19 ILE Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 82 ARG Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 88 VAL Chi-restraints excluded: chain QA residue 97 LYS Chi-restraints excluded: chain QA residue 112 SER Chi-restraints excluded: chain QA residue 121 GLN Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 111 GLN Chi-restraints excluded: chain RA residue 123 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain C residue 74 LEU Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 118 LYS Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 97 LYS Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 15 LEU Chi-restraints excluded: chain E residue 50 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 118 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 165 TYR Chi-restraints excluded: chain F residue 23 LYS Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 118 LYS Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain I residue 88 SER Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 150 HIS Chi-restraints excluded: chain I residue 151 LYS Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 30 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 42 ASP Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 67 GLU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 88 SER Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 68 MET Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 92 LEU Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 79 LEU Chi-restraints excluded: chain O residue 89 MET Chi-restraints excluded: chain O residue 92 LEU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 150 HIS Chi-restraints excluded: chain O residue 153 SER Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 17 GLU Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 116 ASP Chi-restraints excluded: chain P residue 121 GLN Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 143 THR Chi-restraints excluded: chain Q residue 62 GLU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 58 HIS Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 114 LEU Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 50 GLU Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 130 GLN Chi-restraints excluded: chain X residue 17 LEU Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 101 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 118 LYS Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 89 THR Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 23 LYS Chi-restraints excluded: chain Z residue 32 LEU Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 118 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 1110 optimal weight: 2.9990 chunk 129 optimal weight: 0.9980 chunk 656 optimal weight: 10.0000 chunk 840 optimal weight: 8.9990 chunk 651 optimal weight: 0.9980 chunk 969 optimal weight: 0.7980 chunk 642 optimal weight: 4.9990 chunk 1146 optimal weight: 10.0000 chunk 717 optimal weight: 0.0000 chunk 699 optimal weight: 0.0040 chunk 529 optimal weight: 8.9990 overall best weight: 0.5596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 131 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 165 ASN DB 111 GLN DB 172 ASN EB 41 GLN EB 148 GLN FB 20 ASN FB 145 ASN FB 150 HIS GB 41 GLN GB 54 ASN GB 61 GLN GB 121 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 146 GLN GB 148 GLN HB 150 HIS IB 148 GLN ** JB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 146 GLN LB 145 ASN LB 172 ASN MB 64 ASN MB 121 GLN MB 148 GLN MB 154 GLN ** NB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 172 ASN QB 154 GLN TA 111 GLN TA 123 GLN TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 41 GLN YA 107 ASN YA 131 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 123 GLN CA 64 ASN CA 121 GLN DA 14 ASN DA 150 HIS ** DA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 64 ASN EA 121 GLN EA 148 GLN GA 64 ASN HA 123 GLN HA 145 ASN HA 150 HIS IA 64 ASN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 131 GLN LA 58 HIS MA 54 ASN MA 58 GLN ** MA 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 121 GLN ** MA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 41 GLN OA 61 GLN PA 150 HIS ** QA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 120 HIS ** QA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN B 64 ASN ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 107 ASN D 121 GLN ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 154 GLN H 10 ASN H 41 GLN J 41 GLN J 107 ASN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 145 ASN L 64 ASN ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** L 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 150 HIS ** N 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 150 HIS P 61 GLN P 121 GLN Q 145 ASN Q 150 HIS ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN R 148 GLN R 154 GLN V 123 GLN V 150 HIS ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 121 GLN ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN Z 111 GLN ** Z 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 1.4131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 94316 Z= 0.186 Angle : 0.620 11.801 126684 Z= 0.313 Chirality : 0.034 0.192 15028 Planarity : 0.003 0.041 16218 Dihedral : 3.466 23.539 12920 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 12.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 5.02 % Allowed : 33.14 % Favored : 61.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.72 (0.07), residues: 11900 helix: 3.12 (0.05), residues: 10098 sheet: None (None), residues: 0 loop : -1.80 (0.12), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRPTA 105 HIS 0.008 0.001 HISOB 120 PHE 0.032 0.002 PHEYA 65 TYR 0.042 0.001 TYRFA 165 ARG 0.008 0.001 ARGZA 164 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6171 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 5685 time to evaluate : 8.106 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: AA 68 MET cc_start: 0.8340 (tpp) cc_final: 0.7898 (ttm) REVERT: AA 80 GLN cc_start: 0.8601 (tp40) cc_final: 0.8306 (tp40) REVERT: AA 115 MET cc_start: 0.8704 (mmm) cc_final: 0.8323 (mmm) REVERT: AA 132 MET cc_start: 0.7493 (tpt) cc_final: 0.7098 (tpt) REVERT: AA 136 MET cc_start: 0.7872 (mtt) cc_final: 0.7509 (mtt) REVERT: AA 147 ASN cc_start: 0.7919 (OUTLIER) cc_final: 0.7562 (t0) REVERT: AB 37 GLU cc_start: 0.7351 (tp30) cc_final: 0.6899 (tp30) REVERT: AB 49 ARG cc_start: 0.8735 (tpp-160) cc_final: 0.8238 (ttm-80) REVERT: AB 68 MET cc_start: 0.8173 (OUTLIER) cc_final: 0.7539 (mtp) REVERT: AB 80 GLN cc_start: 0.8580 (tp40) cc_final: 0.8318 (tp40) REVERT: AB 107 ASN cc_start: 0.8588 (p0) cc_final: 0.8336 (p0) REVERT: AB 130 GLN cc_start: 0.7691 (tm-30) cc_final: 0.6685 (tm-30) REVERT: BB 32 LEU cc_start: 0.9153 (mp) cc_final: 0.8920 (mp) REVERT: BB 74 LEU cc_start: 0.8975 (tt) cc_final: 0.8679 (tp) REVERT: BB 165 TYR cc_start: 0.8609 (OUTLIER) cc_final: 0.8282 (m-80) REVERT: CB 68 MET cc_start: 0.8212 (OUTLIER) cc_final: 0.7422 (mtt) REVERT: CB 132 MET cc_start: 0.7423 (tpt) cc_final: 0.6745 (tpt) REVERT: CB 151 MET cc_start: 0.7072 (mmp) cc_final: 0.6798 (mmp) REVERT: DB 74 LEU cc_start: 0.9027 (tt) cc_final: 0.8755 (tp) REVERT: DB 75 TYR cc_start: 0.8740 (m-10) cc_final: 0.8485 (m-10) REVERT: EB 41 GLN cc_start: 0.8588 (tp-100) cc_final: 0.8378 (mm-40) REVERT: EB 54 ASN cc_start: 0.8639 (m110) cc_final: 0.8380 (m-40) REVERT: EB 106 MET cc_start: 0.7672 (mtp) cc_final: 0.7463 (ttm) REVERT: EB 115 MET cc_start: 0.8265 (mmt) cc_final: 0.7949 (mmp) REVERT: EB 117 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8596 (ttmm) REVERT: FB 57 GLU cc_start: 0.7810 (tp30) cc_final: 0.7410 (tp30) REVERT: FB 91 GLU cc_start: 0.7854 (pm20) cc_final: 0.7268 (pm20) REVERT: GB 68 MET cc_start: 0.8143 (OUTLIER) cc_final: 0.7769 (mtt) REVERT: GB 80 GLN cc_start: 0.8635 (tp40) cc_final: 0.8316 (tp40) REVERT: GB 148 GLN cc_start: 0.8576 (mt0) cc_final: 0.8340 (mt0) REVERT: HB 29 LYS cc_start: 0.9224 (tppt) cc_final: 0.8998 (mttm) REVERT: HB 53 ARG cc_start: 0.7202 (mtt90) cc_final: 0.6785 (mtt90) REVERT: HB 63 ASP cc_start: 0.7475 (m-30) cc_final: 0.7176 (m-30) REVERT: IB 80 GLN cc_start: 0.8777 (tp40) cc_final: 0.8345 (tp40) REVERT: IB 122 PHE cc_start: 0.9058 (m-80) cc_final: 0.8717 (m-80) REVERT: IB 136 MET cc_start: 0.8352 (mtt) cc_final: 0.8136 (mtt) REVERT: JB 151 LYS cc_start: 0.9063 (mmtm) cc_final: 0.8850 (mptt) REVERT: KB 130 GLN cc_start: 0.8328 (tm-30) cc_final: 0.7620 (tm-30) REVERT: LB 32 LEU cc_start: 0.8929 (mp) cc_final: 0.8715 (mp) REVERT: LB 63 ASP cc_start: 0.7646 (m-30) cc_final: 0.7312 (m-30) REVERT: LB 65 LEU cc_start: 0.9358 (tp) cc_final: 0.9131 (tp) REVERT: LB 74 LEU cc_start: 0.8917 (tt) cc_final: 0.8630 (tp) REVERT: LB 165 TYR cc_start: 0.8650 (OUTLIER) cc_final: 0.8348 (m-80) REVERT: MB 80 GLN cc_start: 0.8569 (tp40) cc_final: 0.8307 (tp40) REVERT: MB 99 MET cc_start: 0.7637 (mmp) cc_final: 0.7297 (mmp) REVERT: NB 73 GLU cc_start: 0.7719 (tt0) cc_final: 0.7280 (tt0) REVERT: NB 74 LEU cc_start: 0.8947 (tt) cc_final: 0.8612 (tp) REVERT: OB 80 GLN cc_start: 0.8596 (tp40) cc_final: 0.8252 (tp40) REVERT: PB 165 TYR cc_start: 0.8072 (OUTLIER) cc_final: 0.7767 (m-80) REVERT: QB 68 MET cc_start: 0.8241 (OUTLIER) cc_final: 0.7928 (mtt) REVERT: QB 80 GLN cc_start: 0.8695 (tp40) cc_final: 0.8322 (tp40) REVERT: TA 12 ARG cc_start: 0.8368 (ttm-80) cc_final: 0.7985 (ttm-80) REVERT: TA 44 LEU cc_start: 0.7289 (OUTLIER) cc_final: 0.6969 (tp) REVERT: TA 82 ARG cc_start: 0.8741 (ptp-170) cc_final: 0.8376 (ptp-170) REVERT: SA 80 GLN cc_start: 0.8660 (tp40) cc_final: 0.8380 (tp40) REVERT: SA 156 MET cc_start: 0.8225 (mmm) cc_final: 0.7913 (mtp) REVERT: VA 165 TYR cc_start: 0.8352 (OUTLIER) cc_final: 0.7986 (m-80) REVERT: UA 85 MET cc_start: 0.7954 (mmt) cc_final: 0.7570 (mmp) REVERT: UA 117 LYS cc_start: 0.8834 (ttmm) cc_final: 0.8629 (ttmm) REVERT: XA 12 ARG cc_start: 0.8216 (ttm-80) cc_final: 0.7827 (ttm-80) REVERT: XA 32 LEU cc_start: 0.9246 (mt) cc_final: 0.8995 (mt) REVERT: XA 51 ARG cc_start: 0.7417 (tpt-90) cc_final: 0.7208 (mtp180) REVERT: XA 82 ARG cc_start: 0.8364 (OUTLIER) cc_final: 0.8117 (mtt-85) REVERT: XA 93 ASP cc_start: 0.8381 (p0) cc_final: 0.8106 (p0) REVERT: WA 115 MET cc_start: 0.8729 (mmt) cc_final: 0.8128 (mmt) REVERT: WA 147 ASN cc_start: 0.7977 (t0) cc_final: 0.7775 (t0) REVERT: ZA 74 LEU cc_start: 0.8779 (tt) cc_final: 0.8558 (tp) REVERT: ZA 165 TYR cc_start: 0.8333 (OUTLIER) cc_final: 0.7882 (m-80) REVERT: YA 80 GLN cc_start: 0.8813 (tp40) cc_final: 0.8352 (tp40) REVERT: BA 23 LYS cc_start: 0.8778 (mmtp) cc_final: 0.8557 (mmtp) REVERT: BA 25 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8723 (mm) REVERT: BA 57 GLU cc_start: 0.7679 (tp30) cc_final: 0.7280 (tp30) REVERT: BA 73 GLU cc_start: 0.7934 (tt0) cc_final: 0.7581 (tt0) REVERT: BA 91 GLU cc_start: 0.7480 (pm20) cc_final: 0.6005 (mm-30) REVERT: A 55 ARG cc_start: 0.8438 (mmm160) cc_final: 0.8156 (mmm160) REVERT: CA 99 MET cc_start: 0.7965 (mmm) cc_final: 0.7573 (mmp) REVERT: DA 24 LEU cc_start: 0.8939 (mm) cc_final: 0.8722 (mm) REVERT: EA 4 MET cc_start: 0.7269 (mtp) cc_final: 0.6871 (ttm) REVERT: EA 80 GLN cc_start: 0.8387 (tp40) cc_final: 0.8077 (tp40) REVERT: EA 115 MET cc_start: 0.8225 (mmp) cc_final: 0.7711 (mmm) REVERT: FA 43 TYR cc_start: 0.7808 (OUTLIER) cc_final: 0.7584 (t80) REVERT: FA 73 GLU cc_start: 0.8049 (tt0) cc_final: 0.7717 (tt0) REVERT: FA 98 GLU cc_start: 0.7834 (tp30) cc_final: 0.7609 (tp30) REVERT: GA 121 GLN cc_start: 0.8482 (mt0) cc_final: 0.8183 (mt0) REVERT: GA 132 MET cc_start: 0.7765 (tpt) cc_final: 0.7461 (tpt) REVERT: GA 188 LEU cc_start: 0.8361 (tp) cc_final: 0.7922 (tp) REVERT: HA 32 LEU cc_start: 0.8859 (mp) cc_final: 0.8590 (mp) REVERT: HA 60 ILE cc_start: 0.9445 (pt) cc_final: 0.9131 (pt) REVERT: JA 32 LEU cc_start: 0.9222 (mp) cc_final: 0.8992 (mp) REVERT: JA 59 ILE cc_start: 0.9168 (mm) cc_final: 0.8824 (mm) REVERT: JA 63 ASP cc_start: 0.7389 (m-30) cc_final: 0.7072 (m-30) REVERT: JA 73 GLU cc_start: 0.8089 (tt0) cc_final: 0.7861 (tt0) REVERT: JA 93 ASP cc_start: 0.8482 (OUTLIER) cc_final: 0.8201 (p0) REVERT: KA 98 SER cc_start: 0.8858 (m) cc_final: 0.8613 (t) REVERT: LA 17 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8756 (mp) REVERT: LA 23 LYS cc_start: 0.9059 (mttt) cc_final: 0.8787 (mmtp) REVERT: LA 62 GLU cc_start: 0.8202 (tp30) cc_final: 0.8001 (tp30) REVERT: LA 73 GLU cc_start: 0.7914 (tt0) cc_final: 0.7564 (tt0) REVERT: LA 165 TYR cc_start: 0.7807 (OUTLIER) cc_final: 0.7367 (t80) REVERT: NA 32 LEU cc_start: 0.8912 (mp) cc_final: 0.8642 (mp) REVERT: NA 98 GLU cc_start: 0.7604 (tp30) cc_final: 0.7258 (tp30) REVERT: NA 151 LYS cc_start: 0.8820 (mmtm) cc_final: 0.8315 (mptt) REVERT: PA 53 ARG cc_start: 0.8148 (mtm-85) cc_final: 0.7783 (mtt90) REVERT: PA 55 ARG cc_start: 0.8135 (mmm160) cc_final: 0.7916 (mmm160) REVERT: QA 96 VAL cc_start: 0.8942 (t) cc_final: 0.8710 (t) REVERT: RA 24 LEU cc_start: 0.8770 (mm) cc_final: 0.8391 (mm) REVERT: RA 62 GLU cc_start: 0.8017 (tp30) cc_final: 0.7665 (tp30) REVERT: RA 74 LEU cc_start: 0.9099 (tt) cc_final: 0.8840 (tp) REVERT: RA 164 ARG cc_start: 0.8326 (mtm-85) cc_final: 0.7605 (mtm-85) REVERT: RA 165 TYR cc_start: 0.8476 (OUTLIER) cc_final: 0.7864 (t80) REVERT: B 68 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.7681 (mtp) REVERT: B 73 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7351 (m-30) REVERT: B 80 GLN cc_start: 0.8599 (tp40) cc_final: 0.8346 (tp40) REVERT: B 121 GLN cc_start: 0.8415 (mt0) cc_final: 0.8141 (mt0) REVERT: C 12 ARG cc_start: 0.8259 (ttm-80) cc_final: 0.8034 (ttm-80) REVERT: C 55 ARG cc_start: 0.8406 (mmm160) cc_final: 0.8093 (mmm160) REVERT: C 120 VAL cc_start: 0.9321 (t) cc_final: 0.9100 (t) REVERT: D 67 ARG cc_start: 0.8442 (ttm-80) cc_final: 0.8155 (ttm110) REVERT: D 68 MET cc_start: 0.8400 (OUTLIER) cc_final: 0.7934 (mtp) REVERT: D 72 VAL cc_start: 0.9321 (t) cc_final: 0.9040 (t) REVERT: D 98 SER cc_start: 0.8966 (t) cc_final: 0.8611 (m) REVERT: E 74 LEU cc_start: 0.9177 (tt) cc_final: 0.8957 (tp) REVERT: E 165 TYR cc_start: 0.8580 (OUTLIER) cc_final: 0.8125 (m-80) REVERT: F 78 ARG cc_start: 0.8157 (tpt90) cc_final: 0.7922 (tpt90) REVERT: F 121 GLN cc_start: 0.8694 (tt0) cc_final: 0.8490 (mt0) REVERT: G 73 GLU cc_start: 0.7926 (tt0) cc_final: 0.7571 (tt0) REVERT: G 151 LYS cc_start: 0.8860 (mptt) cc_final: 0.8635 (mptt) REVERT: G 165 TYR cc_start: 0.8469 (OUTLIER) cc_final: 0.8252 (t80) REVERT: H 106 MET cc_start: 0.7470 (mtp) cc_final: 0.7236 (ttm) REVERT: H 121 GLN cc_start: 0.8633 (mt0) cc_final: 0.8423 (mt0) REVERT: I 24 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8564 (mm) REVERT: I 74 LEU cc_start: 0.9085 (tt) cc_final: 0.8854 (tp) REVERT: I 165 TYR cc_start: 0.8261 (OUTLIER) cc_final: 0.7683 (m-80) REVERT: K 165 TYR cc_start: 0.8194 (OUTLIER) cc_final: 0.7764 (m-80) REVERT: L 68 MET cc_start: 0.8420 (OUTLIER) cc_final: 0.7900 (mtt) REVERT: M 74 LEU cc_start: 0.9002 (tt) cc_final: 0.8680 (tp) REVERT: M 123 GLN cc_start: 0.8572 (OUTLIER) cc_final: 0.8218 (mm110) REVERT: N 115 MET cc_start: 0.8791 (mmp) cc_final: 0.8573 (mmt) REVERT: O 55 ARG cc_start: 0.8409 (mmm160) cc_final: 0.8183 (mmm160) REVERT: O 124 LEU cc_start: 0.9495 (OUTLIER) cc_final: 0.9173 (mm) REVERT: O 151 LYS cc_start: 0.8857 (mmtm) cc_final: 0.8576 (mptt) REVERT: O 165 TYR cc_start: 0.8082 (OUTLIER) cc_final: 0.7687 (m-80) REVERT: Q 76 CYS cc_start: 0.7646 (m) cc_final: 0.7271 (m) REVERT: Q 83 PHE cc_start: 0.9153 (t80) cc_final: 0.8930 (t80) REVERT: Q 123 GLN cc_start: 0.8864 (mm-40) cc_final: 0.8527 (mm110) REVERT: R 73 ASP cc_start: 0.7478 (OUTLIER) cc_final: 0.7184 (m-30) REVERT: R 80 GLN cc_start: 0.8556 (tp40) cc_final: 0.8280 (tp40) REVERT: R 92 MET cc_start: 0.7954 (ttm) cc_final: 0.7687 (ttp) REVERT: R 115 MET cc_start: 0.8755 (mmp) cc_final: 0.8227 (mmt) REVERT: S 15 LEU cc_start: 0.8947 (mt) cc_final: 0.8667 (mt) REVERT: S 165 TYR cc_start: 0.8389 (t80) cc_final: 0.8169 (t80) REVERT: T 80 GLN cc_start: 0.8741 (tp40) cc_final: 0.8362 (tp40) REVERT: T 136 MET cc_start: 0.7623 (mtt) cc_final: 0.7354 (mtt) REVERT: V 74 LEU cc_start: 0.8904 (tt) cc_final: 0.8665 (tp) REVERT: W 115 MET cc_start: 0.8817 (mmp) cc_final: 0.8547 (mmt) REVERT: W 132 MET cc_start: 0.7388 (tpp) cc_final: 0.7020 (tpt) REVERT: X 28 LYS cc_start: 0.8622 (ptmt) cc_final: 0.8411 (mtpp) REVERT: X 73 GLU cc_start: 0.7755 (tt0) cc_final: 0.7469 (tt0) REVERT: X 74 LEU cc_start: 0.9054 (tt) cc_final: 0.8776 (tp) REVERT: Y 99 MET cc_start: 0.7450 (tpp) cc_final: 0.7219 (mmp) REVERT: Y 107 ASN cc_start: 0.8911 (p0) cc_final: 0.8700 (p0) outliers start: 486 outliers final: 311 residues processed: 5811 average time/residue: 0.8815 time to fit residues: 8576.8967 Evaluate side-chains 5846 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 5503 time to evaluate : 8.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 71 ARG Chi-restraints excluded: chain AA residue 129 THR Chi-restraints excluded: chain AA residue 147 ASN Chi-restraints excluded: chain AB residue 68 MET Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 29 LYS Chi-restraints excluded: chain BB residue 88 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain BB residue 144 VAL Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain CB residue 16 LYS Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 138 SER Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 88 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 17 GLU Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 117 LYS Chi-restraints excluded: chain FB residue 25 LEU Chi-restraints excluded: chain FB residue 34 GLN Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 92 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 145 ASN Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 41 GLN Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 61 GLN Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 123 GLU Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain GB residue 147 ASN Chi-restraints excluded: chain HB residue 79 LEU Chi-restraints excluded: chain HB residue 82 ARG Chi-restraints excluded: chain HB residue 118 LYS Chi-restraints excluded: chain HB residue 150 HIS Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 16 LYS Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 114 LEU Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain JB residue 103 LEU Chi-restraints excluded: chain JB residue 119 ILE Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 146 GLN Chi-restraints excluded: chain KB residue 151 MET Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 144 VAL Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 159 LYS Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain PB residue 85 LEU Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain PB residue 114 VAL Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 18 LEU Chi-restraints excluded: chain QB residue 32 GLU Chi-restraints excluded: chain QB residue 68 MET Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain TA residue 17 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 44 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 88 SER Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 45 MET Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 99 MET Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 90 LYS Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 82 ARG Chi-restraints excluded: chain XA residue 101 SER Chi-restraints excluded: chain XA residue 117 LEU Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain WA residue 36 ILE Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 95 VAL Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 125 LEU Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 17 LEU Chi-restraints excluded: chain BA residue 25 LEU Chi-restraints excluded: chain BA residue 50 GLU Chi-restraints excluded: chain BA residue 59 ILE Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 104 ILE Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 97 LYS Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 44 LEU Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 88 SER Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain DA residue 150 HIS Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 112 SER Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain EA residue 151 MET Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 88 SER Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 114 LEU Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain GA residue 195 LEU Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 111 ILE Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain IA residue 151 MET Chi-restraints excluded: chain JA residue 44 LEU Chi-restraints excluded: chain JA residue 72 LEU Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 93 ASP Chi-restraints excluded: chain JA residue 111 GLN Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain KA residue 144 THR Chi-restraints excluded: chain KA residue 147 ASN Chi-restraints excluded: chain LA residue 17 LEU Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 44 LEU Chi-restraints excluded: chain LA residue 78 LEU Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 119 ILE Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 68 MET Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain NA residue 9 GLU Chi-restraints excluded: chain NA residue 43 TYR Chi-restraints excluded: chain NA residue 50 GLU Chi-restraints excluded: chain NA residue 85 LEU Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 114 VAL Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 160 ILE Chi-restraints excluded: chain NA residue 173 TYR Chi-restraints excluded: chain OA residue 29 GLU Chi-restraints excluded: chain OA residue 61 GLN Chi-restraints excluded: chain OA residue 195 LEU Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 82 ARG Chi-restraints excluded: chain PA residue 104 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 150 HIS Chi-restraints excluded: chain PA residue 160 ILE Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 97 LYS Chi-restraints excluded: chain QA residue 121 GLN Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 118 LYS Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 111 ILE Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 118 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 165 TYR Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 101 SER Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 24 LEU Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 88 SER Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 102 THR Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 30 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 26 GLU Chi-restraints excluded: chain K residue 42 ASP Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 67 GLU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 124 LEU Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 68 MET Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 92 LEU Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 69 SER Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 79 LEU Chi-restraints excluded: chain O residue 89 MET Chi-restraints excluded: chain O residue 92 LEU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 61 GLN Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 112 SER Chi-restraints excluded: chain P residue 116 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 92 LEU Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 58 HIS Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 32 GLU Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 114 LEU Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain W residue 130 GLN Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 118 LYS Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 89 THR Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 32 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 118 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 709 optimal weight: 9.9990 chunk 458 optimal weight: 1.9990 chunk 685 optimal weight: 6.9990 chunk 345 optimal weight: 7.9990 chunk 225 optimal weight: 7.9990 chunk 222 optimal weight: 8.9990 chunk 729 optimal weight: 0.3980 chunk 781 optimal weight: 4.9990 chunk 567 optimal weight: 3.9990 chunk 106 optimal weight: 4.9990 chunk 901 optimal weight: 0.8980 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 148 GLN AB 41 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 154 GLN CB 41 GLN ** CB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 154 GLN ** DB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 111 GLN DB 123 GLN DB 150 HIS EB 61 GLN EB 120 HIS FB 145 ASN FB 150 HIS GB 41 GLN GB 54 ASN GB 121 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 123 GLN HB 150 HIS IB 148 GLN ** JB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 123 GLN KB 41 GLN KB 120 HIS KB 148 GLN ** LB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 64 ASN MB 148 GLN MB 154 GLN ** NB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 150 HIS ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 154 GLN PB 172 ASN TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 150 HIS XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 148 GLN YA 41 GLN YA 107 ASN YA 121 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 123 GLN DA 123 GLN DA 150 HIS ** DA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 64 ASN EA 121 GLN EA 148 GLN FA 123 GLN HA 123 GLN HA 145 ASN HA 150 HIS IA 64 ASN KA 41 GLN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 120 HIS KA 131 GLN MA 10 ASN MA 58 GLN MA 121 GLN ** MA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 123 GLN OA 41 GLN OA 120 HIS PA 150 HIS QA 61 GLN QA 64 ASN QA 120 HIS ** QA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN ** RA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN B 64 ASN C 150 HIS D 41 GLN ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 GLN E 123 GLN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 GLN I 150 HIS J 41 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 64 ASN ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 150 HIS P 61 GLN ** P 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN ** R 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN R 121 GLN T 41 GLN T 61 GLN ** T 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 130 GLN V 123 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 41 GLN Y 120 HIS ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN ** Z 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 1.4281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 94316 Z= 0.244 Angle : 0.656 14.103 126684 Z= 0.331 Chirality : 0.036 0.213 15028 Planarity : 0.004 0.052 16218 Dihedral : 3.486 24.872 12920 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 13.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 5.49 % Allowed : 33.30 % Favored : 61.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.71 (0.07), residues: 11900 helix: 3.11 (0.05), residues: 10098 sheet: None (None), residues: 0 loop : -1.80 (0.12), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP Z 105 HIS 0.005 0.001 HISOB 120 PHE 0.025 0.002 PHEDB 6 TYR 0.040 0.001 TYRFA 165 ARG 0.009 0.001 ARG C 164 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6148 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 532 poor density : 5616 time to evaluate : 8.276 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 68 MET cc_start: 0.8398 (tpp) cc_final: 0.8149 (ttm) REVERT: AA 80 GLN cc_start: 0.8688 (tp40) cc_final: 0.8242 (tp40) REVERT: AA 115 MET cc_start: 0.8758 (mmm) cc_final: 0.8430 (mmm) REVERT: AA 132 MET cc_start: 0.7732 (tpt) cc_final: 0.7143 (tpt) REVERT: AA 136 MET cc_start: 0.7927 (mtt) cc_final: 0.7618 (mtt) REVERT: AB 37 GLU cc_start: 0.7463 (tp30) cc_final: 0.6947 (tp30) REVERT: AB 45 MET cc_start: 0.7611 (tpt) cc_final: 0.6752 (tpt) REVERT: AB 80 GLN cc_start: 0.8626 (tp40) cc_final: 0.8250 (tp40) REVERT: BB 32 LEU cc_start: 0.9186 (mp) cc_final: 0.8939 (mp) REVERT: BB 43 TYR cc_start: 0.7615 (OUTLIER) cc_final: 0.7139 (t80) REVERT: BB 74 LEU cc_start: 0.9093 (tt) cc_final: 0.8837 (tp) REVERT: BB 150 HIS cc_start: 0.7837 (t-90) cc_final: 0.7557 (t-90) REVERT: BB 151 LYS cc_start: 0.8832 (mmtm) cc_final: 0.8532 (mptt) REVERT: BB 165 TYR cc_start: 0.8658 (OUTLIER) cc_final: 0.8275 (m-80) REVERT: CB 68 MET cc_start: 0.8334 (OUTLIER) cc_final: 0.7663 (mtt) REVERT: CB 85 MET cc_start: 0.8654 (mmm) cc_final: 0.8374 (mmt) REVERT: CB 147 ASN cc_start: 0.7737 (m-40) cc_final: 0.7502 (m-40) REVERT: DB 74 LEU cc_start: 0.9052 (tt) cc_final: 0.8799 (tp) REVERT: EB 30 LYS cc_start: 0.8563 (ttmm) cc_final: 0.8232 (ttmm) REVERT: EB 41 GLN cc_start: 0.8735 (tp-100) cc_final: 0.8531 (mm-40) REVERT: EB 115 MET cc_start: 0.8394 (mmt) cc_final: 0.7881 (mmt) REVERT: FB 91 GLU cc_start: 0.7839 (pm20) cc_final: 0.7407 (pm20) REVERT: GB 49 ARG cc_start: 0.8587 (ttm-80) cc_final: 0.8250 (ttt90) REVERT: GB 68 MET cc_start: 0.8232 (OUTLIER) cc_final: 0.7892 (mtt) REVERT: GB 80 GLN cc_start: 0.8702 (tp40) cc_final: 0.8374 (tp40) REVERT: HB 53 ARG cc_start: 0.7516 (mtt90) cc_final: 0.6997 (mtt90) REVERT: HB 55 ARG cc_start: 0.8477 (mmm160) cc_final: 0.8190 (mmm160) REVERT: IB 122 PHE cc_start: 0.9166 (m-80) cc_final: 0.8768 (m-80) REVERT: KB 92 MET cc_start: 0.8141 (ttm) cc_final: 0.7771 (ttp) REVERT: KB 130 GLN cc_start: 0.8290 (tm-30) cc_final: 0.7634 (tm-30) REVERT: LB 32 LEU cc_start: 0.9012 (mp) cc_final: 0.8784 (mp) REVERT: LB 63 ASP cc_start: 0.7650 (m-30) cc_final: 0.7360 (m-30) REVERT: LB 74 LEU cc_start: 0.8815 (tt) cc_final: 0.8475 (tp) REVERT: LB 147 ARG cc_start: 0.7055 (tpp-160) cc_final: 0.6775 (tpp-160) REVERT: LB 165 TYR cc_start: 0.8649 (OUTLIER) cc_final: 0.8264 (m-80) REVERT: MB 80 GLN cc_start: 0.8682 (tp40) cc_final: 0.8318 (tp40) REVERT: NB 73 GLU cc_start: 0.7799 (tt0) cc_final: 0.7423 (tt0) REVERT: NB 159 LYS cc_start: 0.8247 (OUTLIER) cc_final: 0.7797 (mtmm) REVERT: OB 80 GLN cc_start: 0.8719 (tp40) cc_final: 0.8357 (tp40) REVERT: PB 165 TYR cc_start: 0.8240 (OUTLIER) cc_final: 0.8025 (m-80) REVERT: QB 80 GLN cc_start: 0.8801 (tp40) cc_final: 0.8390 (tp40) REVERT: TA 12 ARG cc_start: 0.8489 (ttm-80) cc_final: 0.8102 (ttm-80) REVERT: TA 102 THR cc_start: 0.8740 (p) cc_final: 0.8538 (p) REVERT: SA 80 GLN cc_start: 0.8744 (tp40) cc_final: 0.8289 (tp40) REVERT: SA 131 GLN cc_start: 0.7702 (mm110) cc_final: 0.7459 (mm-40) REVERT: SA 132 MET cc_start: 0.6512 (tpt) cc_final: 0.6156 (tpt) REVERT: VA 43 TYR cc_start: 0.7524 (OUTLIER) cc_final: 0.7086 (m-80) REVERT: VA 59 ILE cc_start: 0.9201 (mm) cc_final: 0.8979 (mm) REVERT: UA 10 ASN cc_start: 0.8527 (m-40) cc_final: 0.8223 (m-40) REVERT: UA 117 LYS cc_start: 0.8846 (ttmm) cc_final: 0.8536 (ttmm) REVERT: UA 121 GLN cc_start: 0.8473 (mt0) cc_final: 0.8184 (mt0) REVERT: XA 12 ARG cc_start: 0.8313 (ttm-80) cc_final: 0.7947 (ttm-80) REVERT: XA 32 LEU cc_start: 0.9239 (mt) cc_final: 0.8976 (mt) REVERT: XA 82 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8134 (mtt-85) REVERT: XA 93 ASP cc_start: 0.8530 (OUTLIER) cc_final: 0.8170 (p0) REVERT: WA 54 ASN cc_start: 0.8361 (t0) cc_final: 0.7982 (t0) REVERT: WA 68 MET cc_start: 0.8210 (tpp) cc_final: 0.7885 (tpp) REVERT: WA 92 MET cc_start: 0.8184 (ttm) cc_final: 0.7794 (ttp) REVERT: WA 115 MET cc_start: 0.8773 (mmt) cc_final: 0.8217 (mmt) REVERT: WA 147 ASN cc_start: 0.8096 (t0) cc_final: 0.7893 (t0) REVERT: ZA 74 LEU cc_start: 0.8920 (tt) cc_final: 0.8700 (tp) REVERT: ZA 165 TYR cc_start: 0.8324 (OUTLIER) cc_final: 0.7945 (m-80) REVERT: YA 13 PHE cc_start: 0.8205 (t80) cc_final: 0.7535 (t80) REVERT: YA 80 GLN cc_start: 0.8816 (tp40) cc_final: 0.8333 (tp40) REVERT: BA 23 LYS cc_start: 0.8816 (mmtp) cc_final: 0.8586 (mmtp) REVERT: BA 57 GLU cc_start: 0.7903 (tp30) cc_final: 0.7453 (tp30) REVERT: BA 73 GLU cc_start: 0.7958 (tt0) cc_final: 0.7553 (tt0) REVERT: BA 91 GLU cc_start: 0.7392 (pm20) cc_final: 0.7150 (pm20) REVERT: DA 74 LEU cc_start: 0.9191 (tt) cc_final: 0.8926 (tp) REVERT: EA 80 GLN cc_start: 0.8504 (tp40) cc_final: 0.8111 (tp40) REVERT: EA 136 MET cc_start: 0.7844 (mtt) cc_final: 0.7501 (mtt) REVERT: FA 43 TYR cc_start: 0.7835 (OUTLIER) cc_final: 0.7620 (t80) REVERT: FA 73 GLU cc_start: 0.8006 (tt0) cc_final: 0.7562 (tt0) REVERT: FA 78 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8746 (tp) REVERT: GA 121 GLN cc_start: 0.8640 (mt0) cc_final: 0.8412 (mt0) REVERT: GA 132 MET cc_start: 0.7802 (tpt) cc_final: 0.7382 (tpt) REVERT: GA 188 LEU cc_start: 0.8341 (tp) cc_final: 0.7974 (tp) REVERT: HA 32 LEU cc_start: 0.8954 (mp) cc_final: 0.8649 (mp) REVERT: HA 60 ILE cc_start: 0.9486 (pt) cc_final: 0.9122 (pt) REVERT: IA 85 MET cc_start: 0.8352 (mmm) cc_final: 0.8058 (mmm) REVERT: IA 115 MET cc_start: 0.8388 (mmm) cc_final: 0.7360 (mmt) REVERT: JA 32 LEU cc_start: 0.9260 (mp) cc_final: 0.9024 (mp) REVERT: JA 35 LYS cc_start: 0.8531 (mptt) cc_final: 0.8245 (mptt) REVERT: JA 73 GLU cc_start: 0.8036 (tt0) cc_final: 0.7751 (tt0) REVERT: JA 91 GLU cc_start: 0.7494 (pm20) cc_final: 0.7148 (pm20) REVERT: JA 93 ASP cc_start: 0.8526 (OUTLIER) cc_final: 0.8314 (p0) REVERT: KA 132 MET cc_start: 0.6941 (tpt) cc_final: 0.6681 (tpt) REVERT: LA 17 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8763 (mp) REVERT: LA 73 GLU cc_start: 0.7947 (tt0) cc_final: 0.7481 (tt0) REVERT: LA 78 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8707 (tp) REVERT: LA 165 TYR cc_start: 0.8103 (OUTLIER) cc_final: 0.7666 (t80) REVERT: MA 28 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7638 (mp0) REVERT: MA 87 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8694 (mtmm) REVERT: NA 32 LEU cc_start: 0.9010 (mp) cc_final: 0.8782 (mp) REVERT: NA 98 GLU cc_start: 0.7625 (tp30) cc_final: 0.7296 (tp30) REVERT: NA 151 LYS cc_start: 0.8895 (mmtm) cc_final: 0.8476 (mptt) REVERT: OA 4 MET cc_start: 0.7347 (mmm) cc_final: 0.7030 (mmm) REVERT: OA 107 ASN cc_start: 0.8646 (p0) cc_final: 0.8327 (p0) REVERT: OA 132 MET cc_start: 0.7692 (tpt) cc_final: 0.7211 (tpt) REVERT: PA 55 ARG cc_start: 0.8247 (mmm160) cc_final: 0.7959 (mmm160) REVERT: QA 96 VAL cc_start: 0.9027 (t) cc_final: 0.8801 (t) REVERT: QA 99 MET cc_start: 0.7878 (mmp) cc_final: 0.7609 (mmp) REVERT: RA 62 GLU cc_start: 0.8144 (tp30) cc_final: 0.7772 (tp30) REVERT: RA 74 LEU cc_start: 0.9170 (tt) cc_final: 0.8935 (tp) REVERT: RA 75 TYR cc_start: 0.8415 (m-10) cc_final: 0.7925 (m-10) REVERT: RA 165 TYR cc_start: 0.8467 (OUTLIER) cc_final: 0.7947 (t80) REVERT: B 68 MET cc_start: 0.8463 (OUTLIER) cc_final: 0.7910 (mtp) REVERT: B 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.7433 (m-30) REVERT: B 80 GLN cc_start: 0.8626 (tp40) cc_final: 0.8348 (tp40) REVERT: C 120 VAL cc_start: 0.9410 (t) cc_final: 0.9198 (t) REVERT: C 164 ARG cc_start: 0.8216 (mtt90) cc_final: 0.7981 (mtt90) REVERT: D 68 MET cc_start: 0.8462 (OUTLIER) cc_final: 0.7974 (mtp) REVERT: D 72 VAL cc_start: 0.9283 (t) cc_final: 0.9037 (t) REVERT: D 98 SER cc_start: 0.9045 (t) cc_final: 0.8676 (m) REVERT: E 12 ARG cc_start: 0.8405 (ttm-80) cc_final: 0.8186 (ttm170) REVERT: E 16 ARG cc_start: 0.8327 (mtt-85) cc_final: 0.8119 (mtt-85) REVERT: E 74 LEU cc_start: 0.9139 (tt) cc_final: 0.8909 (tp) REVERT: E 165 TYR cc_start: 0.8549 (OUTLIER) cc_final: 0.8154 (m-80) REVERT: F 10 ASN cc_start: 0.8630 (m-40) cc_final: 0.8403 (m-40) REVERT: G 73 GLU cc_start: 0.7928 (tt0) cc_final: 0.7555 (tt0) REVERT: G 113 GLU cc_start: 0.8103 (mp0) cc_final: 0.7807 (mp0) REVERT: G 165 TYR cc_start: 0.8578 (OUTLIER) cc_final: 0.8338 (t80) REVERT: H 24 LYS cc_start: 0.8361 (tmmt) cc_final: 0.8049 (tmmt) REVERT: H 156 MET cc_start: 0.8220 (mmm) cc_final: 0.7675 (mtp) REVERT: I 24 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8621 (mm) REVERT: I 74 LEU cc_start: 0.9111 (tt) cc_final: 0.8898 (tp) REVERT: I 165 TYR cc_start: 0.8309 (OUTLIER) cc_final: 0.7668 (m-80) REVERT: J 99 MET cc_start: 0.8218 (mmm) cc_final: 0.7859 (mmp) REVERT: K 92 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8325 (pp) REVERT: L 49 ARG cc_start: 0.8895 (tpp80) cc_final: 0.8658 (ttm-80) REVERT: L 68 MET cc_start: 0.8510 (OUTLIER) cc_final: 0.8033 (mtt) REVERT: M 74 LEU cc_start: 0.9062 (tt) cc_final: 0.8790 (tp) REVERT: M 123 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.8454 (mm110) REVERT: N 26 ASP cc_start: 0.8313 (t0) cc_final: 0.8028 (t0) REVERT: N 156 MET cc_start: 0.8358 (mmm) cc_final: 0.8068 (mtp) REVERT: O 124 LEU cc_start: 0.9538 (OUTLIER) cc_final: 0.9202 (mm) REVERT: O 165 TYR cc_start: 0.8265 (OUTLIER) cc_final: 0.7754 (m-80) REVERT: P 68 MET cc_start: 0.8339 (tpp) cc_final: 0.7701 (mtp) REVERT: P 106 MET cc_start: 0.7582 (ttm) cc_final: 0.7191 (ttp) REVERT: Q 64 TYR cc_start: 0.8713 (OUTLIER) cc_final: 0.7834 (m-10) REVERT: Q 148 LEU cc_start: 0.8863 (tt) cc_final: 0.8621 (tt) REVERT: R 73 ASP cc_start: 0.7460 (OUTLIER) cc_final: 0.7147 (m-30) REVERT: R 80 GLN cc_start: 0.8675 (tp40) cc_final: 0.8319 (tp40) REVERT: S 15 LEU cc_start: 0.9029 (mt) cc_final: 0.8786 (mt) REVERT: T 80 GLN cc_start: 0.8813 (tp40) cc_final: 0.8365 (tp40) REVERT: V 16 ARG cc_start: 0.8272 (mtm-85) cc_final: 0.8027 (mtt-85) REVERT: V 49 ASP cc_start: 0.7259 (p0) cc_final: 0.6341 (p0) REVERT: V 74 LEU cc_start: 0.9004 (tt) cc_final: 0.8784 (tp) REVERT: V 159 LYS cc_start: 0.8178 (mtmm) cc_final: 0.7742 (mtmm) REVERT: W 114 LEU cc_start: 0.9217 (OUTLIER) cc_final: 0.8983 (tp) REVERT: X 73 GLU cc_start: 0.7767 (tt0) cc_final: 0.7505 (tt0) REVERT: Y 5 GLU cc_start: 0.6921 (mp0) cc_final: 0.6686 (mp0) REVERT: Y 99 MET cc_start: 0.7700 (tpp) cc_final: 0.7320 (mmp) REVERT: Y 132 MET cc_start: 0.7292 (tpt) cc_final: 0.6837 (tpt) REVERT: Y 188 LEU cc_start: 0.8179 (tp) cc_final: 0.7906 (tp) REVERT: Z 150 HIS cc_start: 0.7472 (t70) cc_final: 0.7137 (t70) outliers start: 532 outliers final: 374 residues processed: 5767 average time/residue: 0.9199 time to fit residues: 8927.6139 Evaluate side-chains 5909 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 5500 time to evaluate : 8.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 71 ARG Chi-restraints excluded: chain AA residue 129 THR Chi-restraints excluded: chain AA residue 146 GLN Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 43 TYR Chi-restraints excluded: chain BB residue 69 MET Chi-restraints excluded: chain BB residue 88 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain BB residue 144 VAL Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain CB residue 41 GLN Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 95 VAL Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 188 LEU Chi-restraints excluded: chain DB residue 23 LYS Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 66 VAL Chi-restraints excluded: chain DB residue 88 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 17 GLU Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 36 ILE Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain FB residue 34 GLN Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 88 SER Chi-restraints excluded: chain FB residue 92 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 145 ASN Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 41 GLN Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 123 GLU Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 144 THR Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain GB residue 147 ASN Chi-restraints excluded: chain HB residue 26 GLU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 79 LEU Chi-restraints excluded: chain HB residue 82 ARG Chi-restraints excluded: chain HB residue 86 ILE Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 101 SER Chi-restraints excluded: chain HB residue 114 VAL Chi-restraints excluded: chain HB residue 118 LYS Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 68 MET Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 7 LYS Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 109 GLU Chi-restraints excluded: chain KB residue 151 MET Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 160 ILE Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 96 LEU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 150 HIS Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 159 LYS Chi-restraints excluded: chain NB residue 160 ILE Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain PB residue 59 ILE Chi-restraints excluded: chain PB residue 85 LEU Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain PB residue 114 VAL Chi-restraints excluded: chain PB residue 153 SER Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 99 MET Chi-restraints excluded: chain QB residue 104 LYS Chi-restraints excluded: chain QB residue 132 MET Chi-restraints excluded: chain TA residue 17 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 42 LYS Chi-restraints excluded: chain SA residue 56 ILE Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 99 MET Chi-restraints excluded: chain SA residue 146 GLN Chi-restraints excluded: chain VA residue 26 GLU Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 88 SER Chi-restraints excluded: chain VA residue 101 SER Chi-restraints excluded: chain VA residue 160 ILE Chi-restraints excluded: chain UA residue 36 ILE Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 82 ARG Chi-restraints excluded: chain XA residue 92 LEU Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 101 SER Chi-restraints excluded: chain XA residue 118 LYS Chi-restraints excluded: chain WA residue 36 ILE Chi-restraints excluded: chain WA residue 69 SER Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 95 VAL Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 134 ASP Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 86 ILE Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 17 LEU Chi-restraints excluded: chain BA residue 64 TYR Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 104 ILE Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 70 GLU Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain CA residue 35 LYS Chi-restraints excluded: chain CA residue 36 ILE Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 97 LYS Chi-restraints excluded: chain CA residue 135 THR Chi-restraints excluded: chain DA residue 44 LEU Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 88 SER Chi-restraints excluded: chain DA residue 114 VAL Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain EA residue 36 ILE Chi-restraints excluded: chain EA residue 61 GLN Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 112 SER Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain EA residue 151 MET Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 101 SER Chi-restraints excluded: chain FA residue 153 SER Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 114 LEU Chi-restraints excluded: chain GA residue 143 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain GA residue 195 LEU Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 93 ASP Chi-restraints excluded: chain HA residue 103 LEU Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain JA residue 72 LEU Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 93 ASP Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain KA residue 127 VAL Chi-restraints excluded: chain KA residue 144 THR Chi-restraints excluded: chain KA residue 147 ASN Chi-restraints excluded: chain LA residue 17 LEU Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 44 LEU Chi-restraints excluded: chain LA residue 78 LEU Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 119 ILE Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 28 GLU Chi-restraints excluded: chain MA residue 68 MET Chi-restraints excluded: chain MA residue 87 LYS Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 144 THR Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 85 LEU Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 114 VAL Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 160 ILE Chi-restraints excluded: chain NA residue 173 TYR Chi-restraints excluded: chain OA residue 61 GLN Chi-restraints excluded: chain OA residue 134 ASP Chi-restraints excluded: chain PA residue 19 ILE Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 82 ARG Chi-restraints excluded: chain PA residue 104 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 160 ILE Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 88 VAL Chi-restraints excluded: chain QA residue 121 GLN Chi-restraints excluded: chain QA residue 143 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 123 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 146 GLN Chi-restraints excluded: chain C residue 43 TYR Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 118 LYS Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 97 LYS Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 15 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 50 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 LEU Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 165 TYR Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 101 SER Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 24 LEU Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain I residue 88 SER Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 150 HIS Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 26 GLU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 67 GLU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 88 SER Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 124 LEU Chi-restraints excluded: chain L residue 68 MET Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain L residue 164 LEU Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 92 LEU Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 89 MET Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 98 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 150 HIS Chi-restraints excluded: chain O residue 153 SER Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 17 GLU Chi-restraints excluded: chain P residue 61 GLN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 112 SER Chi-restraints excluded: chain P residue 116 ASP Chi-restraints excluded: chain P residue 143 THR Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 64 TYR Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain R residue 17 GLU Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 106 MET Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 58 HIS Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 41 GLN Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 114 LEU Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 99 SER Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 92 MET Chi-restraints excluded: chain W residue 114 LEU Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain X residue 17 LEU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain X residue 101 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 89 THR Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 23 LYS Chi-restraints excluded: chain Z residue 32 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 114 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 1043 optimal weight: 6.9990 chunk 1098 optimal weight: 9.9990 chunk 1002 optimal weight: 6.9990 chunk 1068 optimal weight: 1.9990 chunk 643 optimal weight: 2.9990 chunk 465 optimal weight: 0.9990 chunk 839 optimal weight: 7.9990 chunk 328 optimal weight: 9.9990 chunk 965 optimal weight: 5.9990 chunk 1010 optimal weight: 20.0000 chunk 1065 optimal weight: 6.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 154 GLN AB 41 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 148 GLN CB 41 GLN CB 61 GLN CB 121 GLN ** CB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 165 ASN EB 61 GLN FB 20 ASN FB 145 ASN FB 150 HIS GB 41 GLN GB 54 ASN GB 61 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 148 GLN HB 145 ASN HB 150 HIS IB 148 GLN KB 41 GLN ** LB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 64 ASN ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 150 HIS XA 123 GLN WA 41 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 64 ASN ** WA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 41 GLN YA 107 ASN YA 121 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 150 HIS A 150 HIS CA 64 ASN DA 123 GLN EA 121 GLN GA 64 ASN HA 123 GLN HA 145 ASN IA 64 ASN IA 131 GLN KA 41 GLN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 121 GLN LA 150 HIS MA 41 GLN MA 54 ASN MA 58 GLN MA 80 GLN MA 121 GLN NA 123 GLN OA 121 GLN PA 150 HIS QA 61 GLN QA 64 ASN QA 120 HIS ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN ** RA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN B 61 GLN B 64 ASN B 130 GLN C 172 ASN ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 107 ASN ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN F 61 GLN I 87 GLN J 41 GLN J 107 ASN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 10 ASN O 150 HIS ** P 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN Q 150 HIS ** R 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN T 41 GLN T 64 ASN ** T 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 123 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 121 GLN W 148 GLN X 123 GLN Y 121 GLN ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 moved from start: 1.4492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 94316 Z= 0.308 Angle : 0.703 10.769 126684 Z= 0.357 Chirality : 0.037 0.235 15028 Planarity : 0.004 0.049 16218 Dihedral : 3.624 25.901 12920 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 5.48 % Allowed : 33.54 % Favored : 60.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.45 (0.07), residues: 11900 helix: 2.91 (0.05), residues: 10132 sheet: None (None), residues: 0 loop : -1.79 (0.12), residues: 1768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRPLB 105 HIS 0.016 0.001 HIS O 150 PHE 0.029 0.002 PHEOA 13 TYR 0.042 0.002 TYRFA 165 ARG 0.010 0.001 ARGBB 12 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6112 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 531 poor density : 5581 time to evaluate : 8.410 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: AA 68 MET cc_start: 0.8332 (tpp) cc_final: 0.7953 (mtp) REVERT: AA 80 GLN cc_start: 0.8773 (tp40) cc_final: 0.8334 (tp40) REVERT: AA 132 MET cc_start: 0.7648 (tpt) cc_final: 0.7370 (tpt) REVERT: AA 136 MET cc_start: 0.8201 (mtt) cc_final: 0.7861 (mtt) REVERT: AB 37 GLU cc_start: 0.7539 (tp30) cc_final: 0.7274 (tp30) REVERT: AB 45 MET cc_start: 0.7581 (tpt) cc_final: 0.6823 (tpt) REVERT: AB 132 MET cc_start: 0.7736 (tpt) cc_final: 0.7339 (tpt) REVERT: BB 32 LEU cc_start: 0.9238 (mp) cc_final: 0.9016 (mp) REVERT: BB 151 LYS cc_start: 0.8724 (mmtm) cc_final: 0.8479 (mptt) REVERT: CB 41 GLN cc_start: 0.8663 (OUTLIER) cc_final: 0.7600 (mp-120) REVERT: CB 68 MET cc_start: 0.8450 (OUTLIER) cc_final: 0.7823 (mtt) REVERT: CB 122 PHE cc_start: 0.9037 (m-80) cc_final: 0.8828 (m-80) REVERT: DB 74 LEU cc_start: 0.9068 (tt) cc_final: 0.8813 (tp) REVERT: GB 49 ARG cc_start: 0.8604 (ttm-80) cc_final: 0.8269 (ttt90) REVERT: GB 57 ARG cc_start: 0.8972 (OUTLIER) cc_final: 0.8533 (tmm-80) REVERT: GB 68 MET cc_start: 0.8267 (OUTLIER) cc_final: 0.7903 (mtt) REVERT: GB 80 GLN cc_start: 0.8806 (tp40) cc_final: 0.8461 (tp40) REVERT: HB 53 ARG cc_start: 0.7612 (mtt90) cc_final: 0.7097 (mtt90) REVERT: IB 68 MET cc_start: 0.8411 (OUTLIER) cc_final: 0.7480 (mtp) REVERT: IB 122 PHE cc_start: 0.9194 (m-80) cc_final: 0.8856 (m-80) REVERT: JB 53 ARG cc_start: 0.7875 (ptp-170) cc_final: 0.7659 (mtt-85) REVERT: KB 92 MET cc_start: 0.8149 (ttm) cc_final: 0.7793 (ttp) REVERT: LB 32 LEU cc_start: 0.9115 (mp) cc_final: 0.8908 (mp) REVERT: LB 63 ASP cc_start: 0.7727 (m-30) cc_final: 0.7443 (m-30) REVERT: LB 65 LEU cc_start: 0.9401 (tp) cc_final: 0.9166 (tp) REVERT: LB 67 GLU cc_start: 0.7378 (pp20) cc_final: 0.7162 (pp20) REVERT: LB 74 LEU cc_start: 0.8951 (tt) cc_final: 0.8629 (tp) REVERT: LB 147 ARG cc_start: 0.7477 (tpp-160) cc_final: 0.7154 (tpm170) REVERT: LB 165 TYR cc_start: 0.8570 (OUTLIER) cc_final: 0.8216 (m-80) REVERT: MB 68 MET cc_start: 0.8312 (tpp) cc_final: 0.8020 (mtt) REVERT: MB 80 GLN cc_start: 0.8751 (tp40) cc_final: 0.8417 (tp40) REVERT: NB 73 GLU cc_start: 0.7816 (tt0) cc_final: 0.7520 (tt0) REVERT: NB 159 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7898 (mtmm) REVERT: OB 80 GLN cc_start: 0.8800 (tp40) cc_final: 0.8433 (tp40) REVERT: PB 124 LEU cc_start: 0.9449 (mm) cc_final: 0.9174 (mm) REVERT: QB 80 GLN cc_start: 0.8809 (tp40) cc_final: 0.8343 (tp40) REVERT: SA 42 LYS cc_start: 0.8558 (OUTLIER) cc_final: 0.8315 (mtmm) REVERT: SA 80 GLN cc_start: 0.8808 (tp40) cc_final: 0.8295 (tp40) REVERT: SA 131 GLN cc_start: 0.7845 (mm110) cc_final: 0.7568 (mm-40) REVERT: SA 156 MET cc_start: 0.8325 (mmm) cc_final: 0.7982 (mtp) REVERT: VA 43 TYR cc_start: 0.7768 (OUTLIER) cc_final: 0.7312 (m-80) REVERT: UA 10 ASN cc_start: 0.8658 (m-40) cc_final: 0.8356 (m-40) REVERT: UA 117 LYS cc_start: 0.8836 (ttmm) cc_final: 0.8579 (ttmm) REVERT: XA 12 ARG cc_start: 0.8349 (ttm-80) cc_final: 0.7921 (ttm-80) REVERT: XA 32 LEU cc_start: 0.9322 (mt) cc_final: 0.9086 (mt) REVERT: XA 82 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8159 (mtt-85) REVERT: XA 93 ASP cc_start: 0.8589 (OUTLIER) cc_final: 0.8249 (p0) REVERT: WA 54 ASN cc_start: 0.8418 (t0) cc_final: 0.7960 (t0) REVERT: WA 68 MET cc_start: 0.8277 (tpp) cc_final: 0.7963 (tpp) REVERT: WA 115 MET cc_start: 0.8741 (mmt) cc_final: 0.8442 (mmt) REVERT: ZA 28 LYS cc_start: 0.8936 (ttmt) cc_final: 0.8721 (ttmm) REVERT: ZA 165 TYR cc_start: 0.8375 (OUTLIER) cc_final: 0.7799 (m-80) REVERT: YA 71 ARG cc_start: 0.7710 (mmt-90) cc_final: 0.7498 (mmt-90) REVERT: YA 80 GLN cc_start: 0.8861 (tp40) cc_final: 0.8377 (tp40) REVERT: YA 92 MET cc_start: 0.8443 (ttm) cc_final: 0.8130 (ttp) REVERT: BA 91 GLU cc_start: 0.7642 (pm20) cc_final: 0.7438 (pm20) REVERT: A 16 ARG cc_start: 0.8222 (mtt-85) cc_final: 0.8017 (mtt-85) REVERT: DA 122 ASP cc_start: 0.7854 (t0) cc_final: 0.7640 (t0) REVERT: DA 147 ARG cc_start: 0.7835 (tpm170) cc_final: 0.7607 (mmm160) REVERT: EA 80 GLN cc_start: 0.8587 (tp40) cc_final: 0.8248 (tp40) REVERT: FA 43 TYR cc_start: 0.8065 (OUTLIER) cc_final: 0.7774 (t80) REVERT: FA 148 LEU cc_start: 0.9095 (tt) cc_final: 0.8866 (tt) REVERT: FA 151 LYS cc_start: 0.9158 (mptt) cc_final: 0.8935 (mmtm) REVERT: HA 32 LEU cc_start: 0.9063 (mp) cc_final: 0.8742 (mp) REVERT: HA 60 ILE cc_start: 0.9532 (pt) cc_final: 0.9147 (pt) REVERT: JA 32 LEU cc_start: 0.9259 (mp) cc_final: 0.9021 (mp) REVERT: JA 73 GLU cc_start: 0.8055 (tt0) cc_final: 0.7800 (tt0) REVERT: JA 89 MET cc_start: 0.7042 (OUTLIER) cc_final: 0.6815 (ptm) REVERT: KA 5 GLU cc_start: 0.6934 (pm20) cc_final: 0.6709 (mp0) REVERT: LA 17 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8843 (mp) REVERT: LA 43 TYR cc_start: 0.7407 (t80) cc_final: 0.6935 (t80) REVERT: LA 62 GLU cc_start: 0.8174 (tp30) cc_final: 0.7962 (tp30) REVERT: LA 73 GLU cc_start: 0.7936 (tt0) cc_final: 0.7438 (tt0) REVERT: LA 78 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8863 (tp) REVERT: LA 165 TYR cc_start: 0.8438 (OUTLIER) cc_final: 0.8180 (t80) REVERT: MA 28 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7711 (mp0) REVERT: MA 87 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8696 (mtmm) REVERT: NA 98 GLU cc_start: 0.7665 (tp30) cc_final: 0.7397 (tp30) REVERT: QA 5 GLU cc_start: 0.7064 (pm20) cc_final: 0.6842 (mp0) REVERT: QA 68 MET cc_start: 0.8316 (ttm) cc_final: 0.8080 (mtt) REVERT: QA 99 MET cc_start: 0.8137 (mmp) cc_final: 0.7822 (mmp) REVERT: RA 24 LEU cc_start: 0.8797 (mm) cc_final: 0.8464 (mm) REVERT: RA 98 GLU cc_start: 0.7145 (tt0) cc_final: 0.6791 (tt0) REVERT: B 23 LYS cc_start: 0.7555 (mmtt) cc_final: 0.7355 (mmtt) REVERT: B 68 MET cc_start: 0.8391 (OUTLIER) cc_final: 0.7681 (mtp) REVERT: B 73 ASP cc_start: 0.7826 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: B 80 GLN cc_start: 0.8717 (tp40) cc_final: 0.8348 (tp40) REVERT: C 12 ARG cc_start: 0.8429 (ttm-80) cc_final: 0.8112 (ttm-80) REVERT: C 75 TYR cc_start: 0.8666 (m-10) cc_final: 0.8410 (m-10) REVERT: C 120 VAL cc_start: 0.9451 (t) cc_final: 0.9222 (t) REVERT: D 68 MET cc_start: 0.8389 (OUTLIER) cc_final: 0.7856 (mtp) REVERT: D 72 VAL cc_start: 0.9299 (t) cc_final: 0.9054 (t) REVERT: D 146 GLN cc_start: 0.7894 (OUTLIER) cc_final: 0.7636 (tt0) REVERT: F 10 ASN cc_start: 0.8675 (m-40) cc_final: 0.8426 (m-40) REVERT: F 78 ARG cc_start: 0.8219 (tpt90) cc_final: 0.7921 (tpt90) REVERT: G 73 GLU cc_start: 0.7927 (tt0) cc_final: 0.7553 (tt0) REVERT: G 113 GLU cc_start: 0.8133 (mp0) cc_final: 0.7824 (mp0) REVERT: G 165 TYR cc_start: 0.8551 (OUTLIER) cc_final: 0.8286 (t80) REVERT: H 10 ASN cc_start: 0.8640 (m-40) cc_final: 0.8427 (m110) REVERT: H 85 MET cc_start: 0.8553 (mmm) cc_final: 0.8313 (mmp) REVERT: H 156 MET cc_start: 0.8275 (mmm) cc_final: 0.7595 (mtt) REVERT: I 24 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8588 (mm) REVERT: I 165 TYR cc_start: 0.8431 (OUTLIER) cc_final: 0.7810 (m-80) REVERT: K 92 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8447 (pp) REVERT: L 49 ARG cc_start: 0.8992 (tpp80) cc_final: 0.8754 (ttm-80) REVERT: L 68 MET cc_start: 0.8504 (OUTLIER) cc_final: 0.7771 (mtp) REVERT: L 136 MET cc_start: 0.7874 (mtt) cc_final: 0.7515 (mtt) REVERT: M 29 LYS cc_start: 0.8819 (ttmm) cc_final: 0.8597 (ttmm) REVERT: M 74 LEU cc_start: 0.9149 (tt) cc_final: 0.8884 (tp) REVERT: N 26 ASP cc_start: 0.8330 (t0) cc_final: 0.8077 (t0) REVERT: N 68 MET cc_start: 0.8443 (ttp) cc_final: 0.8200 (mtp) REVERT: O 124 LEU cc_start: 0.9550 (OUTLIER) cc_final: 0.9206 (mm) REVERT: P 106 MET cc_start: 0.7610 (ttm) cc_final: 0.7364 (ttm) REVERT: Q 165 TYR cc_start: 0.8582 (OUTLIER) cc_final: 0.8206 (t80) REVERT: R 73 ASP cc_start: 0.7482 (OUTLIER) cc_final: 0.7185 (m-30) REVERT: R 80 GLN cc_start: 0.8740 (tp40) cc_final: 0.8406 (tp40) REVERT: R 115 MET cc_start: 0.8874 (mmp) cc_final: 0.8328 (mmt) REVERT: S 15 LEU cc_start: 0.9079 (mt) cc_final: 0.8844 (mt) REVERT: T 80 GLN cc_start: 0.8878 (tp40) cc_final: 0.8416 (tp40) REVERT: V 159 LYS cc_start: 0.8279 (mtmm) cc_final: 0.7836 (mtmm) REVERT: W 49 ARG cc_start: 0.8822 (ttm-80) cc_final: 0.8458 (ttm-80) REVERT: X 25 LEU cc_start: 0.9230 (mt) cc_final: 0.8960 (mt) REVERT: X 73 GLU cc_start: 0.7739 (tt0) cc_final: 0.7527 (tt0) REVERT: Y 132 MET cc_start: 0.7757 (tpt) cc_final: 0.6074 (tpt) REVERT: Z 21 ARG cc_start: 0.8876 (tpp-160) cc_final: 0.8560 (tpt-90) REVERT: Z 29 LYS cc_start: 0.8981 (mttm) cc_final: 0.8739 (mtpp) REVERT: Z 90 LYS cc_start: 0.7512 (tmtt) cc_final: 0.7184 (tmtt) outliers start: 531 outliers final: 385 residues processed: 5755 average time/residue: 0.8738 time to fit residues: 8425.0336 Evaluate side-chains 5865 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 5449 time to evaluate : 8.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 11 LEU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 71 ARG Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 129 THR Chi-restraints excluded: chain AA residue 146 GLN Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 43 TYR Chi-restraints excluded: chain BB residue 101 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain BB residue 144 VAL Chi-restraints excluded: chain CB residue 41 GLN Chi-restraints excluded: chain CB residue 61 GLN Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 95 VAL Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 188 LEU Chi-restraints excluded: chain DB residue 23 LYS Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 66 VAL Chi-restraints excluded: chain DB residue 88 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 17 GLU Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 36 ILE Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 88 SER Chi-restraints excluded: chain FB residue 92 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 144 VAL Chi-restraints excluded: chain FB residue 145 ASN Chi-restraints excluded: chain FB residue 148 LEU Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 41 GLN Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 61 GLN Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 144 THR Chi-restraints excluded: chain GB residue 146 GLN Chi-restraints excluded: chain HB residue 26 GLU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 82 ARG Chi-restraints excluded: chain HB residue 86 ILE Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 101 SER Chi-restraints excluded: chain HB residue 114 VAL Chi-restraints excluded: chain HB residue 150 HIS Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 68 MET Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 7 LYS Chi-restraints excluded: chain JB residue 26 GLU Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 114 VAL Chi-restraints excluded: chain JB residue 160 ILE Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 109 GLU Chi-restraints excluded: chain KB residue 151 MET Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 160 ILE Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain MB residue 138 SER Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 60 ILE Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 159 LYS Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 36 ILE Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain PB residue 59 ILE Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain QB residue 36 ILE Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 104 LYS Chi-restraints excluded: chain QB residue 135 THR Chi-restraints excluded: chain QB residue 138 SER Chi-restraints excluded: chain TA residue 17 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 42 LYS Chi-restraints excluded: chain SA residue 56 ILE Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 146 GLN Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 44 LEU Chi-restraints excluded: chain VA residue 86 ILE Chi-restraints excluded: chain VA residue 88 SER Chi-restraints excluded: chain VA residue 101 SER Chi-restraints excluded: chain UA residue 36 ILE Chi-restraints excluded: chain UA residue 42 LYS Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 78 LEU Chi-restraints excluded: chain XA residue 82 ARG Chi-restraints excluded: chain XA residue 88 SER Chi-restraints excluded: chain XA residue 92 LEU Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 101 SER Chi-restraints excluded: chain WA residue 36 ILE Chi-restraints excluded: chain WA residue 42 LYS Chi-restraints excluded: chain WA residue 69 SER Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 95 VAL Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 124 THR Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 192 LEU Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 114 VAL Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 17 LEU Chi-restraints excluded: chain BA residue 18 VAL Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain CA residue 35 LYS Chi-restraints excluded: chain CA residue 36 ILE Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 135 THR Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 30 THR Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 88 SER Chi-restraints excluded: chain DA residue 110 LEU Chi-restraints excluded: chain DA residue 114 VAL Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain EA residue 36 ILE Chi-restraints excluded: chain EA residue 61 GLN Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 112 SER Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain EA residue 151 MET Chi-restraints excluded: chain FA residue 43 TYR Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 89 MET Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 101 SER Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 36 ILE Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 114 LEU Chi-restraints excluded: chain GA residue 143 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain GA residue 195 LEU Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 44 LEU Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 86 ILE Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 93 ASP Chi-restraints excluded: chain HA residue 103 LEU Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain JA residue 43 TYR Chi-restraints excluded: chain JA residue 72 LEU Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 89 MET Chi-restraints excluded: chain JA residue 101 SER Chi-restraints excluded: chain JA residue 114 VAL Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain KA residue 36 ILE Chi-restraints excluded: chain KA residue 41 GLN Chi-restraints excluded: chain KA residue 61 GLN Chi-restraints excluded: chain KA residue 127 VAL Chi-restraints excluded: chain KA residue 144 THR Chi-restraints excluded: chain LA residue 17 LEU Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 44 LEU Chi-restraints excluded: chain LA residue 72 LEU Chi-restraints excluded: chain LA residue 78 LEU Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 119 ILE Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 28 GLU Chi-restraints excluded: chain MA residue 36 ILE Chi-restraints excluded: chain MA residue 87 LYS Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 69 MET Chi-restraints excluded: chain NA residue 85 LEU Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 114 VAL Chi-restraints excluded: chain NA residue 118 LYS Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 111 ILE Chi-restraints excluded: chain OA residue 134 ASP Chi-restraints excluded: chain PA residue 19 ILE Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 82 ARG Chi-restraints excluded: chain PA residue 104 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 154 VAL Chi-restraints excluded: chain PA residue 160 ILE Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 88 VAL Chi-restraints excluded: chain QA residue 121 GLN Chi-restraints excluded: chain QA residue 129 THR Chi-restraints excluded: chain QA residue 143 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 123 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 61 GLN Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain C residue 26 GLU Chi-restraints excluded: chain C residue 43 TYR Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 50 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain F residue 16 LYS Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 61 GLN Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 101 SER Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 24 LEU Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 150 HIS Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 88 SER Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 124 LEU Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 68 MET Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 69 SER Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 79 LEU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 98 GLU Chi-restraints excluded: chain O residue 101 SER Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 150 HIS Chi-restraints excluded: chain O residue 153 SER Chi-restraints excluded: chain P residue 17 GLU Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 112 SER Chi-restraints excluded: chain P residue 116 ASP Chi-restraints excluded: chain P residue 143 THR Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 93 ASP Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 144 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 106 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 59 ILE Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 88 SER Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 41 GLN Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 114 LEU Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 164 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 99 SER Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 92 MET Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain X residue 17 LEU Chi-restraints excluded: chain X residue 50 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 101 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 89 THR Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 23 LYS Chi-restraints excluded: chain Z residue 32 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 165 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 701 optimal weight: 3.9990 chunk 1130 optimal weight: 0.9990 chunk 689 optimal weight: 0.9990 chunk 536 optimal weight: 0.9990 chunk 785 optimal weight: 5.9990 chunk 1185 optimal weight: 8.9990 chunk 1091 optimal weight: 0.9980 chunk 944 optimal weight: 20.0000 chunk 98 optimal weight: 1.9990 chunk 729 optimal weight: 4.9990 chunk 578 optimal weight: 0.9990 overall best weight: 0.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 121 GLN AB 41 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 172 ASN CB 41 GLN ** CB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 121 GLN ** CB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 165 ASN EB 61 GLN EB 80 GLN EB 146 GLN ** FB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 145 ASN FB 150 HIS GB 41 GLN GB 54 ASN GB 61 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 148 GLN HB 150 HIS IB 148 GLN KB 41 GLN ** LB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 51 HIS MB 64 ASN MB 154 GLN ** MB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 150 HIS ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 120 HIS QB 121 GLN TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 64 ASN ZA 123 GLN YA 41 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 150 HIS CA 41 GLN CA 64 ASN DA 123 GLN EA 121 GLN EA 148 GLN GA 64 ASN HA 123 GLN HA 145 ASN IA 58 GLN IA 64 ASN IA 148 GLN JA 14 ASN KA 41 GLN ** KA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 41 GLN MA 54 ASN MA 58 GLN ** MA 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 121 GLN MA 131 GLN NA 123 GLN PA 150 HIS QA 61 GLN QA 120 HIS ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN RA 145 ASN B 54 ASN B 64 ASN ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN F 61 GLN F 154 GLN J 41 GLN ** J 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 150 HIS N 10 ASN O 150 HIS P 61 GLN Q 145 ASN ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN T 41 GLN T 64 ASN ** T 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 123 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 123 GLN Y 121 GLN ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN Y 165 ASN ** Z 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 75 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 1.4587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 94316 Z= 0.217 Angle : 0.708 13.408 126684 Z= 0.354 Chirality : 0.036 0.231 15028 Planarity : 0.004 0.054 16218 Dihedral : 3.584 29.238 12920 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 13.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 4.04 % Allowed : 35.75 % Favored : 60.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.55 (0.07), residues: 11900 helix: 3.00 (0.05), residues: 10098 sheet: None (None), residues: 0 loop : -1.88 (0.12), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRPLB 105 HIS 0.011 0.001 HIS O 150 PHE 0.028 0.002 PHEOA 13 TYR 0.039 0.001 TYRFA 165 ARG 0.012 0.001 ARGNB 164 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23800 Ramachandran restraints generated. 11900 Oldfield, 0 Emsley, 11900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5953 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 5562 time to evaluate : 8.542 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: AA 68 MET cc_start: 0.8174 (OUTLIER) cc_final: 0.7749 (ttm) REVERT: AA 80 GLN cc_start: 0.8609 (tp40) cc_final: 0.8350 (tp40) REVERT: AA 85 MET cc_start: 0.7843 (mmt) cc_final: 0.7633 (mmp) REVERT: AA 97 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.8083 (tttm) REVERT: AA 106 MET cc_start: 0.7724 (mtp) cc_final: 0.7325 (ttm) REVERT: AA 132 MET cc_start: 0.7334 (tpt) cc_final: 0.7073 (tpt) REVERT: AA 136 MET cc_start: 0.7668 (mtt) cc_final: 0.7276 (mtt) REVERT: AB 37 GLU cc_start: 0.7436 (tp30) cc_final: 0.7176 (tp30) REVERT: AB 45 MET cc_start: 0.7530 (tpt) cc_final: 0.6696 (tpt) REVERT: AB 80 GLN cc_start: 0.8567 (tp40) cc_final: 0.8178 (tp40) REVERT: BB 32 LEU cc_start: 0.9144 (mp) cc_final: 0.8915 (mp) REVERT: BB 74 LEU cc_start: 0.9150 (tt) cc_final: 0.8919 (tp) REVERT: CB 68 MET cc_start: 0.8393 (OUTLIER) cc_final: 0.7367 (mtp) REVERT: CB 131 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7394 (mm-40) REVERT: CB 190 GLN cc_start: 0.7755 (pm20) cc_final: 0.7377 (pm20) REVERT: DB 74 LEU cc_start: 0.9072 (tt) cc_final: 0.8821 (tp) REVERT: GB 49 ARG cc_start: 0.8538 (ttm-80) cc_final: 0.8133 (ttt90) REVERT: GB 68 MET cc_start: 0.8214 (OUTLIER) cc_final: 0.7963 (ttm) REVERT: GB 80 GLN cc_start: 0.8687 (tp40) cc_final: 0.8374 (tp40) REVERT: IB 68 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7318 (mtp) REVERT: IB 80 GLN cc_start: 0.8787 (tp40) cc_final: 0.8332 (tp40) REVERT: IB 122 PHE cc_start: 0.9142 (m-80) cc_final: 0.8796 (m-80) REVERT: KB 92 MET cc_start: 0.8062 (ttm) cc_final: 0.7670 (ttp) REVERT: KB 132 MET cc_start: 0.7542 (tpp) cc_final: 0.6510 (tpp) REVERT: KB 136 MET cc_start: 0.7975 (mpp) cc_final: 0.7475 (mpp) REVERT: LB 63 ASP cc_start: 0.7591 (m-30) cc_final: 0.7319 (m-30) REVERT: LB 65 LEU cc_start: 0.9386 (tp) cc_final: 0.9144 (tp) REVERT: LB 74 LEU cc_start: 0.8871 (tt) cc_final: 0.8573 (tp) REVERT: LB 165 TYR cc_start: 0.8591 (OUTLIER) cc_final: 0.8278 (m-80) REVERT: MB 68 MET cc_start: 0.8210 (tpp) cc_final: 0.7975 (mtt) REVERT: MB 80 GLN cc_start: 0.8669 (tp40) cc_final: 0.8387 (tp40) REVERT: MB 104 LYS cc_start: 0.8160 (tppp) cc_final: 0.7862 (tppp) REVERT: MB 115 MET cc_start: 0.8648 (mmt) cc_final: 0.8324 (mmt) REVERT: NB 73 GLU cc_start: 0.7791 (tt0) cc_final: 0.7479 (tt0) REVERT: OB 80 GLN cc_start: 0.8662 (tp40) cc_final: 0.8347 (tp40) REVERT: OB 85 MET cc_start: 0.8194 (mmt) cc_final: 0.7927 (mmm) REVERT: PB 124 LEU cc_start: 0.9434 (mm) cc_final: 0.9170 (mm) REVERT: QB 80 GLN cc_start: 0.8748 (tp40) cc_final: 0.8356 (tp40) REVERT: TA 62 GLU cc_start: 0.8263 (tp30) cc_final: 0.8013 (tp30) REVERT: SA 80 GLN cc_start: 0.8695 (tp40) cc_final: 0.8293 (tp40) REVERT: SA 131 GLN cc_start: 0.7799 (mm110) cc_final: 0.7496 (mm-40) REVERT: SA 156 MET cc_start: 0.8261 (mmm) cc_final: 0.7935 (mtp) REVERT: VA 43 TYR cc_start: 0.7569 (OUTLIER) cc_final: 0.7142 (m-80) REVERT: UA 117 LYS cc_start: 0.8818 (ttmm) cc_final: 0.8579 (ttmm) REVERT: XA 12 ARG cc_start: 0.8232 (ttm-80) cc_final: 0.7820 (ttm-80) REVERT: XA 32 LEU cc_start: 0.9244 (mt) cc_final: 0.8981 (mt) REVERT: XA 82 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.8012 (mtt-85) REVERT: XA 93 ASP cc_start: 0.8433 (OUTLIER) cc_final: 0.8151 (p0) REVERT: WA 26 ASP cc_start: 0.8062 (t70) cc_final: 0.7851 (t0) REVERT: WA 68 MET cc_start: 0.8289 (tpp) cc_final: 0.7931 (tpp) REVERT: WA 85 MET cc_start: 0.8159 (mmm) cc_final: 0.7941 (mmp) REVERT: WA 115 MET cc_start: 0.8668 (mmt) cc_final: 0.8463 (mmt) REVERT: ZA 28 LYS cc_start: 0.8891 (ttmt) cc_final: 0.8680 (mtpp) REVERT: ZA 165 TYR cc_start: 0.8319 (OUTLIER) cc_final: 0.7780 (m-80) REVERT: YA 80 GLN cc_start: 0.8798 (tp40) cc_final: 0.8333 (tp40) REVERT: YA 92 MET cc_start: 0.8341 (ttm) cc_final: 0.8000 (ttp) REVERT: BA 91 GLU cc_start: 0.7515 (pm20) cc_final: 0.7069 (pm20) REVERT: A 62 GLU cc_start: 0.8042 (tp30) cc_final: 0.7790 (tp30) REVERT: DA 74 LEU cc_start: 0.9178 (tt) cc_final: 0.8904 (tp) REVERT: EA 80 GLN cc_start: 0.8441 (tp40) cc_final: 0.8091 (tp40) REVERT: EA 136 MET cc_start: 0.7543 (mtt) cc_final: 0.7284 (mtt) REVERT: FA 73 GLU cc_start: 0.8011 (tt0) cc_final: 0.7579 (tt0) REVERT: FA 78 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8726 (tp) REVERT: FA 85 LEU cc_start: 0.9346 (tp) cc_final: 0.9126 (mp) REVERT: FA 91 GLU cc_start: 0.8045 (pm20) cc_final: 0.7821 (pm20) REVERT: FA 98 GLU cc_start: 0.7965 (tp30) cc_final: 0.7710 (tp30) REVERT: FA 148 LEU cc_start: 0.8994 (tt) cc_final: 0.8768 (tt) REVERT: HA 32 LEU cc_start: 0.8939 (mp) cc_final: 0.8659 (mp) REVERT: HA 60 ILE cc_start: 0.9481 (pt) cc_final: 0.9137 (pt) REVERT: JA 32 LEU cc_start: 0.9229 (mp) cc_final: 0.8986 (mp) REVERT: JA 35 LYS cc_start: 0.8513 (mptt) cc_final: 0.8236 (mptt) REVERT: JA 73 GLU cc_start: 0.8021 (tt0) cc_final: 0.7729 (tt0) REVERT: JA 171 LYS cc_start: 0.8758 (ttpp) cc_final: 0.8538 (ttpp) REVERT: KA 132 MET cc_start: 0.6519 (tpt) cc_final: 0.6318 (tpt) REVERT: LA 17 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8729 (mp) REVERT: LA 62 GLU cc_start: 0.8146 (tp30) cc_final: 0.7886 (tp30) REVERT: LA 73 GLU cc_start: 0.7883 (tt0) cc_final: 0.7423 (tt0) REVERT: LA 78 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8824 (tp) REVERT: LA 165 TYR cc_start: 0.8226 (OUTLIER) cc_final: 0.7797 (t80) REVERT: MA 28 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7684 (mp0) REVERT: NA 98 GLU cc_start: 0.7616 (tp30) cc_final: 0.7295 (tp30) REVERT: QA 5 GLU cc_start: 0.6889 (pm20) cc_final: 0.6634 (mp0) REVERT: QA 68 MET cc_start: 0.8193 (ttm) cc_final: 0.7793 (mtp) REVERT: QA 96 VAL cc_start: 0.9001 (t) cc_final: 0.8794 (t) REVERT: RA 24 LEU cc_start: 0.8792 (mm) cc_final: 0.8459 (mm) REVERT: RA 62 GLU cc_start: 0.8125 (tp30) cc_final: 0.7773 (tp30) REVERT: RA 74 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8739 (tp) REVERT: RA 165 TYR cc_start: 0.8546 (OUTLIER) cc_final: 0.7957 (t80) REVERT: B 68 MET cc_start: 0.8353 (OUTLIER) cc_final: 0.7675 (mtp) REVERT: B 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.7449 (m-30) REVERT: B 80 GLN cc_start: 0.8661 (tp40) cc_final: 0.8397 (tp40) REVERT: C 12 ARG cc_start: 0.8274 (ttm-80) cc_final: 0.7803 (ttm-80) REVERT: C 75 TYR cc_start: 0.8591 (m-10) cc_final: 0.8334 (m-10) REVERT: C 83 PHE cc_start: 0.8686 (t80) cc_final: 0.8075 (t80) REVERT: C 154 VAL cc_start: 0.9119 (OUTLIER) cc_final: 0.8626 (p) REVERT: D 68 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.7928 (mtp) REVERT: D 72 VAL cc_start: 0.9309 (t) cc_final: 0.9033 (t) REVERT: D 99 MET cc_start: 0.7627 (mmp) cc_final: 0.7265 (mmp) REVERT: E 74 LEU cc_start: 0.9115 (tt) cc_final: 0.8880 (tp) REVERT: G 73 GLU cc_start: 0.7902 (tt0) cc_final: 0.7536 (tt0) REVERT: G 113 GLU cc_start: 0.8103 (mp0) cc_final: 0.7800 (mp0) REVERT: G 165 TYR cc_start: 0.8501 (OUTLIER) cc_final: 0.8249 (t80) REVERT: H 106 MET cc_start: 0.7645 (mtp) cc_final: 0.7427 (ttm) REVERT: I 165 TYR cc_start: 0.8284 (OUTLIER) cc_final: 0.7719 (m-80) REVERT: J 5 GLU cc_start: 0.7151 (pm20) cc_final: 0.6919 (mp0) REVERT: L 49 ARG cc_start: 0.8828 (tpp80) cc_final: 0.8627 (ttm-80) REVERT: L 68 MET cc_start: 0.8446 (OUTLIER) cc_final: 0.7730 (mtp) REVERT: L 136 MET cc_start: 0.7725 (mtt) cc_final: 0.7342 (mtt) REVERT: M 29 LYS cc_start: 0.8735 (ttmm) cc_final: 0.7463 (ttmm) REVERT: M 62 GLU cc_start: 0.8139 (tp30) cc_final: 0.7911 (tp30) REVERT: M 91 GLU cc_start: 0.8168 (pm20) cc_final: 0.7781 (pm20) REVERT: N 26 ASP cc_start: 0.8302 (t0) cc_final: 0.8055 (t0) REVERT: O 98 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7223 (tp30) REVERT: O 124 LEU cc_start: 0.9520 (OUTLIER) cc_final: 0.9194 (mm) REVERT: O 165 TYR cc_start: 0.8336 (OUTLIER) cc_final: 0.7623 (m-80) REVERT: P 99 MET cc_start: 0.7525 (mmp) cc_final: 0.7244 (mmp) REVERT: P 106 MET cc_start: 0.7559 (ttm) cc_final: 0.7279 (ttp) REVERT: Q 83 PHE cc_start: 0.9082 (t80) cc_final: 0.8861 (t80) REVERT: R 73 ASP cc_start: 0.7492 (OUTLIER) cc_final: 0.7165 (m-30) REVERT: R 80 GLN cc_start: 0.8599 (tp40) cc_final: 0.8336 (tp40) REVERT: R 92 MET cc_start: 0.8116 (mtp) cc_final: 0.7841 (mtm) REVERT: R 115 MET cc_start: 0.8809 (mmp) cc_final: 0.8339 (mmt) REVERT: S 15 LEU cc_start: 0.8909 (mt) cc_final: 0.8685 (mt) REVERT: S 147 ARG cc_start: 0.7902 (tpp-160) cc_final: 0.7671 (tpp-160) REVERT: T 80 GLN cc_start: 0.8748 (tp40) cc_final: 0.8370 (tp40) REVERT: T 132 MET cc_start: 0.7519 (tpt) cc_final: 0.7220 (tpt) REVERT: V 16 ARG cc_start: 0.8255 (mtm-85) cc_final: 0.8001 (mtt-85) REVERT: V 79 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.9053 (mp) REVERT: V 159 LYS cc_start: 0.8286 (mtmm) cc_final: 0.7866 (mtmm) REVERT: W 49 ARG cc_start: 0.8714 (ttm-80) cc_final: 0.8335 (ttm-80) REVERT: W 132 MET cc_start: 0.7798 (tpp) cc_final: 0.6814 (tpt) REVERT: X 62 GLU cc_start: 0.7954 (tp30) cc_final: 0.7733 (tp30) REVERT: X 73 GLU cc_start: 0.7709 (tt0) cc_final: 0.7500 (tt0) REVERT: X 74 LEU cc_start: 0.9184 (tt) cc_final: 0.8944 (tp) REVERT: Y 121 GLN cc_start: 0.8324 (mt0) cc_final: 0.8040 (mt0) REVERT: Z 150 HIS cc_start: 0.7355 (t70) cc_final: 0.7054 (t70) outliers start: 391 outliers final: 308 residues processed: 5683 average time/residue: 0.8559 time to fit residues: 8179.9108 Evaluate side-chains 5797 residues out of total 10472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 5460 time to evaluate : 8.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 ILE Chi-restraints excluded: chain AA residue 68 MET Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 97 LYS Chi-restraints excluded: chain AA residue 129 THR Chi-restraints excluded: chain AA residue 146 GLN Chi-restraints excluded: chain AB residue 36 ILE Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 109 GLU Chi-restraints excluded: chain AB residue 123 GLU Chi-restraints excluded: chain AB residue 129 THR Chi-restraints excluded: chain BB residue 101 SER Chi-restraints excluded: chain BB residue 114 VAL Chi-restraints excluded: chain BB residue 144 VAL Chi-restraints excluded: chain CB residue 41 GLN Chi-restraints excluded: chain CB residue 68 MET Chi-restraints excluded: chain CB residue 95 VAL Chi-restraints excluded: chain CB residue 123 GLU Chi-restraints excluded: chain CB residue 130 GLN Chi-restraints excluded: chain CB residue 188 LEU Chi-restraints excluded: chain DB residue 57 GLU Chi-restraints excluded: chain DB residue 62 GLU Chi-restraints excluded: chain DB residue 66 VAL Chi-restraints excluded: chain DB residue 88 SER Chi-restraints excluded: chain DB residue 114 VAL Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 17 GLU Chi-restraints excluded: chain EB residue 27 LYS Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain FB residue 59 ILE Chi-restraints excluded: chain FB residue 88 SER Chi-restraints excluded: chain FB residue 92 LEU Chi-restraints excluded: chain FB residue 114 VAL Chi-restraints excluded: chain FB residue 144 VAL Chi-restraints excluded: chain FB residue 152 LEU Chi-restraints excluded: chain GB residue 41 GLN Chi-restraints excluded: chain GB residue 57 ARG Chi-restraints excluded: chain GB residue 61 GLN Chi-restraints excluded: chain GB residue 68 MET Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 130 GLN Chi-restraints excluded: chain GB residue 147 ASN Chi-restraints excluded: chain HB residue 26 GLU Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 82 ARG Chi-restraints excluded: chain HB residue 101 SER Chi-restraints excluded: chain HB residue 114 VAL Chi-restraints excluded: chain HB residue 150 HIS Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 16 LYS Chi-restraints excluded: chain IB residue 37 GLU Chi-restraints excluded: chain IB residue 68 MET Chi-restraints excluded: chain IB residue 111 ILE Chi-restraints excluded: chain IB residue 123 GLU Chi-restraints excluded: chain IB residue 130 GLN Chi-restraints excluded: chain JB residue 26 GLU Chi-restraints excluded: chain JB residue 32 LEU Chi-restraints excluded: chain JB residue 44 LEU Chi-restraints excluded: chain JB residue 74 LEU Chi-restraints excluded: chain JB residue 86 ILE Chi-restraints excluded: chain JB residue 103 LEU Chi-restraints excluded: chain KB residue 36 ILE Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 164 LEU Chi-restraints excluded: chain LB residue 92 LEU Chi-restraints excluded: chain LB residue 103 LEU Chi-restraints excluded: chain LB residue 160 ILE Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 130 GLN Chi-restraints excluded: chain NB residue 26 GLU Chi-restraints excluded: chain NB residue 28 LYS Chi-restraints excluded: chain NB residue 32 LEU Chi-restraints excluded: chain NB residue 114 VAL Chi-restraints excluded: chain NB residue 154 VAL Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 114 LEU Chi-restraints excluded: chain OB residue 144 THR Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain PB residue 59 ILE Chi-restraints excluded: chain PB residue 86 ILE Chi-restraints excluded: chain PB residue 88 SER Chi-restraints excluded: chain PB residue 89 MET Chi-restraints excluded: chain PB residue 99 SER Chi-restraints excluded: chain QB residue 71 ARG Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 146 GLN Chi-restraints excluded: chain TA residue 17 LEU Chi-restraints excluded: chain TA residue 26 GLU Chi-restraints excluded: chain TA residue 44 LEU Chi-restraints excluded: chain TA residue 86 ILE Chi-restraints excluded: chain TA residue 114 VAL Chi-restraints excluded: chain TA residue 118 LYS Chi-restraints excluded: chain SA residue 36 ILE Chi-restraints excluded: chain SA residue 56 ILE Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 124 THR Chi-restraints excluded: chain SA residue 130 GLN Chi-restraints excluded: chain SA residue 146 GLN Chi-restraints excluded: chain VA residue 43 TYR Chi-restraints excluded: chain VA residue 44 LEU Chi-restraints excluded: chain VA residue 86 ILE Chi-restraints excluded: chain VA residue 88 SER Chi-restraints excluded: chain VA residue 148 LEU Chi-restraints excluded: chain UA residue 125 LEU Chi-restraints excluded: chain UA residue 130 GLN Chi-restraints excluded: chain UA residue 144 THR Chi-restraints excluded: chain XA residue 59 ILE Chi-restraints excluded: chain XA residue 82 ARG Chi-restraints excluded: chain XA residue 92 LEU Chi-restraints excluded: chain XA residue 93 ASP Chi-restraints excluded: chain XA residue 101 SER Chi-restraints excluded: chain WA residue 36 ILE Chi-restraints excluded: chain WA residue 73 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 84 THR Chi-restraints excluded: chain WA residue 95 VAL Chi-restraints excluded: chain WA residue 109 GLU Chi-restraints excluded: chain WA residue 132 MET Chi-restraints excluded: chain WA residue 151 MET Chi-restraints excluded: chain WA residue 195 LEU Chi-restraints excluded: chain ZA residue 44 LEU Chi-restraints excluded: chain ZA residue 66 VAL Chi-restraints excluded: chain ZA residue 72 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain YA residue 17 GLU Chi-restraints excluded: chain YA residue 27 LYS Chi-restraints excluded: chain YA residue 36 ILE Chi-restraints excluded: chain YA residue 143 THR Chi-restraints excluded: chain YA residue 164 LEU Chi-restraints excluded: chain BA residue 17 LEU Chi-restraints excluded: chain BA residue 74 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 LEU Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain A residue 26 GLU Chi-restraints excluded: chain A residue 28 LYS Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain CA residue 61 GLN Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 144 THR Chi-restraints excluded: chain DA residue 25 LEU Chi-restraints excluded: chain DA residue 59 ILE Chi-restraints excluded: chain DA residue 88 SER Chi-restraints excluded: chain DA residue 114 VAL Chi-restraints excluded: chain DA residue 118 LYS Chi-restraints excluded: chain EA residue 71 ARG Chi-restraints excluded: chain EA residue 144 THR Chi-restraints excluded: chain EA residue 151 MET Chi-restraints excluded: chain FA residue 59 ILE Chi-restraints excluded: chain FA residue 78 LEU Chi-restraints excluded: chain FA residue 89 MET Chi-restraints excluded: chain FA residue 92 LEU Chi-restraints excluded: chain FA residue 103 LEU Chi-restraints excluded: chain FA residue 154 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 112 SER Chi-restraints excluded: chain GA residue 143 THR Chi-restraints excluded: chain GA residue 164 LEU Chi-restraints excluded: chain GA residue 195 LEU Chi-restraints excluded: chain HA residue 42 ASP Chi-restraints excluded: chain HA residue 44 LEU Chi-restraints excluded: chain HA residue 59 ILE Chi-restraints excluded: chain HA residue 92 LEU Chi-restraints excluded: chain HA residue 103 LEU Chi-restraints excluded: chain HA residue 114 VAL Chi-restraints excluded: chain HA residue 145 ASN Chi-restraints excluded: chain HA residue 152 LEU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 36 ILE Chi-restraints excluded: chain IA residue 111 ILE Chi-restraints excluded: chain IA residue 144 THR Chi-restraints excluded: chain JA residue 72 LEU Chi-restraints excluded: chain JA residue 88 SER Chi-restraints excluded: chain JA residue 101 SER Chi-restraints excluded: chain JA residue 114 VAL Chi-restraints excluded: chain JA residue 118 LYS Chi-restraints excluded: chain KA residue 41 GLN Chi-restraints excluded: chain KA residue 131 GLN Chi-restraints excluded: chain KA residue 144 THR Chi-restraints excluded: chain LA residue 17 LEU Chi-restraints excluded: chain LA residue 40 ILE Chi-restraints excluded: chain LA residue 78 LEU Chi-restraints excluded: chain LA residue 88 SER Chi-restraints excluded: chain LA residue 114 VAL Chi-restraints excluded: chain LA residue 119 ILE Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 173 TYR Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 28 GLU Chi-restraints excluded: chain MA residue 131 GLN Chi-restraints excluded: chain MA residue 189 SER Chi-restraints excluded: chain NA residue 40 ILE Chi-restraints excluded: chain NA residue 85 LEU Chi-restraints excluded: chain NA residue 88 SER Chi-restraints excluded: chain NA residue 92 LEU Chi-restraints excluded: chain NA residue 99 SER Chi-restraints excluded: chain NA residue 101 SER Chi-restraints excluded: chain NA residue 114 VAL Chi-restraints excluded: chain NA residue 154 VAL Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 29 GLU Chi-restraints excluded: chain OA residue 111 ILE Chi-restraints excluded: chain OA residue 134 ASP Chi-restraints excluded: chain PA residue 26 GLU Chi-restraints excluded: chain PA residue 82 ARG Chi-restraints excluded: chain PA residue 86 ILE Chi-restraints excluded: chain PA residue 104 ILE Chi-restraints excluded: chain PA residue 114 VAL Chi-restraints excluded: chain PA residue 118 LYS Chi-restraints excluded: chain PA residue 150 HIS Chi-restraints excluded: chain PA residue 154 VAL Chi-restraints excluded: chain PA residue 160 ILE Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain QA residue 27 LYS Chi-restraints excluded: chain QA residue 36 ILE Chi-restraints excluded: chain QA residue 97 LYS Chi-restraints excluded: chain QA residue 121 GLN Chi-restraints excluded: chain QA residue 129 THR Chi-restraints excluded: chain QA residue 164 LEU Chi-restraints excluded: chain RA residue 59 ILE Chi-restraints excluded: chain RA residue 74 LEU Chi-restraints excluded: chain RA residue 123 GLN Chi-restraints excluded: chain RA residue 144 VAL Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain C residue 26 GLU Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 130 GLN Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 61 GLN Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 LEU Chi-restraints excluded: chain G residue 101 SER Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 125 LEU Chi-restraints excluded: chain H residue 131 GLN Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 42 ASP Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain K residue 88 SER Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 124 LEU Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 68 MET Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 123 GLN Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 69 SER Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 79 LEU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 98 GLU Chi-restraints excluded: chain O residue 101 SER Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 150 HIS Chi-restraints excluded: chain O residue 153 SER Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain P residue 61 GLN Chi-restraints excluded: chain P residue 95 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 97 LYS Chi-restraints excluded: chain P residue 143 THR Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain T residue 41 GLN Chi-restraints excluded: chain T residue 114 LEU Chi-restraints excluded: chain T residue 130 GLN Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 123 GLU Chi-restraints excluded: chain X residue 17 LEU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 88 SER Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 89 THR Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 123 GLU Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 11 LEU Chi-restraints excluded: chain Z residue 23 LYS Chi-restraints excluded: chain Z residue 32 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 165 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1190 random chunks: chunk 749 optimal weight: 0.9990 chunk 1005 optimal weight: 0.0970 chunk 289 optimal weight: 4.9990 chunk 870 optimal weight: 6.9990 chunk 139 optimal weight: 10.0000 chunk 262 optimal weight: 10.0000 chunk 945 optimal weight: 1.9990 chunk 395 optimal weight: 3.9990 chunk 970 optimal weight: 0.8980 chunk 119 optimal weight: 7.9990 chunk 174 optimal weight: 0.6980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 154 GLN ** AA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 41 GLN ** AB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CB 41 GLN CB 58 GLN CB 61 GLN ** CB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EB 61 GLN FB 150 HIS GB 41 GLN GB 54 ASN GB 61 GLN GB 121 GLN ** GB 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 146 GLN GB 148 GLN IB 148 GLN ** IB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 172 ASN KB 41 GLN ** LB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 64 ASN ** MB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 123 GLN QB 121 GLN TA 150 HIS ** SA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 121 GLN XA 123 GLN ** WA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 64 ASN ZA 123 GLN YA 41 GLN YA 121 GLN ** BA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 150 HIS CA 64 ASN DA 123 GLN EA 121 GLN GA 64 ASN HA 123 GLN HA 145 ASN IA 64 ASN IA 148 GLN KA 41 GLN MA 54 ASN MA 58 GLN ** MA 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 121 GLN QA 61 GLN QA 64 ASN ** QA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 123 GLN B 54 ASN B 64 ASN B 130 GLN ** D 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 107 ASN ** D 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN ** F 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 121 GLN J 41 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 123 GLN ** L 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** M 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 131 GLN O 150 HIS P 61 GLN ** P 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN Q 150 HIS ** R 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 ASN R 148 GLN T 41 GLN ** T 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 123 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 123 GLN X 150 HIS ** Y 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 165 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.125053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.106859 restraints weight = 160840.314| |-----------------------------------------------------------------------------| r_work (start): 0.3303 rms_B_bonded: 2.72 r_work: 0.3137 rms_B_bonded: 3.43 restraints_weight: 0.5000 r_work (final): 0.3137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8261 moved from start: 1.4654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 94316 Z= 0.216 Angle : 0.719 15.465 126684 Z= 0.357 Chirality : 0.036 0.212 15028 Planarity : 0.004 0.063 16218 Dihedral : 3.571 28.639 12920 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 13.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 3.86 % Allowed : 36.00 % Favored : 60.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.60 (0.07), residues: 11900 helix: 2.99 (0.05), residues: 10302 sheet: None (None), residues: 0 loop : -2.21 (0.13), residues: 1598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRPLB 105 HIS 0.013 0.001 HIS O 150 PHE 0.028 0.002 PHEOA 13 TYR 0.036 0.001 TYRFA 165 ARG 0.010 0.001 ARGBB 12 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 90161.35 seconds wall clock time: 1544 minutes 20.83 seconds (92660.83 seconds total)