Starting phenix.real_space_refine on Sat Sep 28 11:39:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/09_2024/5mpp_3538.cif" } resolution = 3.9 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= 0.005 sd= 0.036 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 180 5.16 5 C 44700 2.51 5 N 12540 2.21 5 O 13140 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 360 residue(s): 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 70560 Number of models: 1 Model: "" Number of chains: 1 Chain: "1" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Restraints were copied for chains: 0, 3, 2, 5, 4, 7, 6, 9, 8, A, C, B, E, D, G, F, I, H, K, J, M, L, O, N, Q, P, S, R, U, T, W, V, Y, X, Z, a, c, b, e, d, g, f, i, h, k, j, m, l, o, n, q, p, s, r, u, t, w, v, x Time building chain proxies: 10.53, per 1000 atoms: 0.15 Number of scatterers: 70560 At special positions: 0 Unit cell: (177.92, 177.92, 177.92, 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 180 16.00 O 13140 8.00 N 12540 7.00 C 44700 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 - 3.00 Amino acid : True - 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: 12.20 Conformation dependent library (CDL) restraints added in 6.8 seconds 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16680 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 60 sheets defined 50.6% alpha, 17.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.31 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP A 28 " --> pdb=" O HIS A 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG A 29 " --> pdb=" O ALA A 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU A 32 " --> pdb=" O ASP A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU A 65 " --> pdb=" O VAL A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR A 91 " --> pdb=" O PRO A 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU A 95 " --> pdb=" O TYR A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA A 124 " --> pdb=" O THR A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS A 151 " --> pdb=" O ALA A 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER A 152 " --> pdb=" O ASN A 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP B 28 " --> pdb=" O HIS B 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG B 29 " --> pdb=" O ALA B 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU B 32 " --> pdb=" O ASP B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU B 65 " --> pdb=" O VAL B 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR B 91 " --> pdb=" O PRO B 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU B 95 " --> pdb=" O TYR B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA B 124 " --> pdb=" O THR B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS B 151 " --> pdb=" O ALA B 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER B 152 " --> pdb=" O ASN B 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP C 28 " --> pdb=" O HIS C 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU C 32 " --> pdb=" O ASP C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU C 65 " --> pdb=" O VAL C 61 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR C 91 " --> pdb=" O PRO C 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU C 95 " --> pdb=" O TYR C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA C 124 " --> pdb=" O THR C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS C 151 " --> pdb=" O ALA C 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER C 152 " --> pdb=" O ASN C 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP D 28 " --> pdb=" O HIS D 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU D 32 " --> pdb=" O ASP D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU D 65 " --> pdb=" O VAL D 61 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR D 91 " --> pdb=" O PRO D 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU D 95 " --> pdb=" O TYR D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA D 124 " --> pdb=" O THR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS D 151 " --> pdb=" O ALA D 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER D 152 " --> pdb=" O ASN D 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP E 28 " --> pdb=" O HIS E 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG E 29 " --> pdb=" O ALA E 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU E 32 " --> pdb=" O ASP E 28 " (cutoff:3.500A) Processing helix chain 'E' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU E 65 " --> pdb=" O VAL E 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR E 91 " --> pdb=" O PRO E 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU E 95 " --> pdb=" O TYR E 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA E 124 " --> pdb=" O THR E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS E 151 " --> pdb=" O ALA E 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER E 152 " --> pdb=" O ASN E 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP F 28 " --> pdb=" O HIS F 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU F 32 " --> pdb=" O ASP F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU F 65 " --> pdb=" O VAL F 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR F 91 " --> pdb=" O PRO F 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU F 95 " --> pdb=" O TYR F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA F 124 " --> pdb=" O THR F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS F 151 " --> pdb=" O ALA F 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER F 152 " --> pdb=" O ASN F 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP G 28 " --> pdb=" O HIS G 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG G 29 " --> pdb=" O ALA G 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU G 32 " --> pdb=" O ASP G 28 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU G 65 " --> pdb=" O VAL G 61 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR G 91 " --> pdb=" O PRO G 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU G 95 " --> pdb=" O TYR G 91 " (cutoff:3.500A) Processing helix chain 'G' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA G 124 " --> pdb=" O THR G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS G 151 " --> pdb=" O ALA G 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER G 152 " --> pdb=" O ASN G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP H 28 " --> pdb=" O HIS H 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU H 32 " --> pdb=" O ASP H 28 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU H 65 " --> pdb=" O VAL H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR H 91 " --> pdb=" O PRO H 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU H 95 " --> pdb=" O TYR H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA H 124 " --> pdb=" O THR H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS H 151 " --> pdb=" O ALA H 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER H 152 " --> pdb=" O ASN H 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP I 28 " --> pdb=" O HIS I 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG I 29 " --> pdb=" O ALA I 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU I 32 " --> pdb=" O ASP I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU I 65 " --> pdb=" O VAL I 61 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR I 91 " --> pdb=" O PRO I 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU I 95 " --> pdb=" O TYR I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA I 124 " --> pdb=" O THR I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS I 151 " --> pdb=" O ALA I 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER I 152 " --> pdb=" O ASN I 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP J 28 " --> pdb=" O HIS J 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU J 32 " --> pdb=" O ASP J 28 " (cutoff:3.500A) Processing helix chain 'J' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU J 65 " --> pdb=" O VAL J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR J 91 " --> pdb=" O PRO J 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU J 95 " --> pdb=" O TYR J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA J 124 " --> pdb=" O THR J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS J 151 " --> pdb=" O ALA J 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER J 152 " --> pdb=" O ASN J 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP K 28 " --> pdb=" O HIS K 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG K 29 " --> pdb=" O ALA K 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU K 32 " --> pdb=" O ASP K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU K 65 " --> pdb=" O VAL K 61 " (cutoff:3.500A) Processing helix chain 'K' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR K 91 " --> pdb=" O PRO K 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU K 95 " --> pdb=" O TYR K 91 " (cutoff:3.500A) Processing helix chain 'K' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA K 124 " --> pdb=" O THR K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS K 151 " --> pdb=" O ALA K 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER K 152 " --> pdb=" O ASN K 148 " (cutoff:3.500A) Processing helix chain 'L' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP L 28 " --> pdb=" O HIS L 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 32 " --> pdb=" O ASP L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU L 65 " --> pdb=" O VAL L 61 " (cutoff:3.500A) Processing helix chain 'L' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR L 91 " --> pdb=" O PRO L 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU L 95 " --> pdb=" O TYR L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA L 124 " --> pdb=" O THR L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS L 151 " --> pdb=" O ALA L 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER L 152 " --> pdb=" O ASN L 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP M 28 " --> pdb=" O HIS M 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG M 29 " --> pdb=" O ALA M 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU M 32 " --> pdb=" O ASP M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU M 65 " --> pdb=" O VAL M 61 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR M 91 " --> pdb=" O PRO M 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU M 95 " --> pdb=" O TYR M 91 " (cutoff:3.500A) Processing helix chain 'M' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA M 124 " --> pdb=" O THR M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS M 151 " --> pdb=" O ALA M 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER M 152 " --> pdb=" O ASN M 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP N 28 " --> pdb=" O HIS N 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG N 29 " --> pdb=" O ALA N 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU N 32 " --> pdb=" O ASP N 28 " (cutoff:3.500A) Processing helix chain 'N' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU N 65 " --> pdb=" O VAL N 61 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR N 91 " --> pdb=" O PRO N 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU N 95 " --> pdb=" O TYR N 91 " (cutoff:3.500A) Processing helix chain 'N' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA N 124 " --> pdb=" O THR N 120 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS N 151 " --> pdb=" O ALA N 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER N 152 " --> pdb=" O ASN N 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP O 28 " --> pdb=" O HIS O 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG O 29 " --> pdb=" O ALA O 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU O 32 " --> pdb=" O ASP O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU O 65 " --> pdb=" O VAL O 61 " (cutoff:3.500A) Processing helix chain 'O' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU O 95 " --> pdb=" O TYR O 91 " (cutoff:3.500A) Processing helix chain 'O' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA O 124 " --> pdb=" O THR O 120 " (cutoff:3.500A) Processing helix chain 'O' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS O 151 " --> pdb=" O ALA O 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER O 152 " --> pdb=" O ASN O 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP P 28 " --> pdb=" O HIS P 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG P 29 " --> pdb=" O ALA P 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU P 32 " --> pdb=" O ASP P 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU P 65 " --> pdb=" O VAL P 61 " (cutoff:3.500A) Processing helix chain 'P' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR P 91 " --> pdb=" O PRO P 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU P 95 " --> pdb=" O TYR P 91 " (cutoff:3.500A) Processing helix chain 'P' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA P 124 " --> pdb=" O THR P 120 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS P 151 " --> pdb=" O ALA P 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER P 152 " --> pdb=" O ASN P 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP Q 28 " --> pdb=" O HIS Q 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Q 29 " --> pdb=" O ALA Q 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Q 32 " --> pdb=" O ASP Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU Q 65 " --> pdb=" O VAL Q 61 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Q 91 " --> pdb=" O PRO Q 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU Q 95 " --> pdb=" O TYR Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA Q 124 " --> pdb=" O THR Q 120 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS Q 151 " --> pdb=" O ALA Q 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER Q 152 " --> pdb=" O ASN Q 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP R 28 " --> pdb=" O HIS R 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG R 29 " --> pdb=" O ALA R 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU R 32 " --> pdb=" O ASP R 28 " (cutoff:3.500A) Processing helix chain 'R' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU R 65 " --> pdb=" O VAL R 61 " (cutoff:3.500A) Processing helix chain 'R' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR R 91 " --> pdb=" O PRO R 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU R 95 " --> pdb=" O TYR R 91 " (cutoff:3.500A) Processing helix chain 'R' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA R 124 " --> pdb=" O THR R 120 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS R 151 " --> pdb=" O ALA R 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER R 152 " --> pdb=" O ASN R 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP S 28 " --> pdb=" O HIS S 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG S 29 " --> pdb=" O ALA S 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU S 32 " --> pdb=" O ASP S 28 " (cutoff:3.500A) Processing helix chain 'S' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU S 65 " --> pdb=" O VAL S 61 " (cutoff:3.500A) Processing helix chain 'S' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR S 91 " --> pdb=" O PRO S 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU S 95 " --> pdb=" O TYR S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA S 124 " --> pdb=" O THR S 120 " (cutoff:3.500A) Processing helix chain 'S' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS S 151 " --> pdb=" O ALA S 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER S 152 " --> pdb=" O ASN S 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP T 28 " --> pdb=" O HIS T 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG T 29 " --> pdb=" O ALA T 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU T 32 " --> pdb=" O ASP T 28 " (cutoff:3.500A) Processing helix chain 'T' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU T 65 " --> pdb=" O VAL T 61 " (cutoff:3.500A) Processing helix chain 'T' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR T 91 " --> pdb=" O PRO T 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU T 95 " --> pdb=" O TYR T 91 " (cutoff:3.500A) Processing helix chain 'T' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA T 124 " --> pdb=" O THR T 120 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS T 151 " --> pdb=" O ALA T 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER T 152 " --> pdb=" O ASN T 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP U 28 " --> pdb=" O HIS U 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG U 29 " --> pdb=" O ALA U 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU U 32 " --> pdb=" O ASP U 28 " (cutoff:3.500A) Processing helix chain 'U' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU U 65 " --> pdb=" O VAL U 61 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR U 91 " --> pdb=" O PRO U 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU U 95 " --> pdb=" O TYR U 91 " (cutoff:3.500A) Processing helix chain 'U' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA U 124 " --> pdb=" O THR U 120 " (cutoff:3.500A) Processing helix chain 'U' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS U 151 " --> pdb=" O ALA U 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER U 152 " --> pdb=" O ASN U 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP V 28 " --> pdb=" O HIS V 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG V 29 " --> pdb=" O ALA V 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU V 32 " --> pdb=" O ASP V 28 " (cutoff:3.500A) Processing helix chain 'V' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU V 65 " --> pdb=" O VAL V 61 " (cutoff:3.500A) Processing helix chain 'V' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR V 91 " --> pdb=" O PRO V 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU V 95 " --> pdb=" O TYR V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA V 124 " --> pdb=" O THR V 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS V 151 " --> pdb=" O ALA V 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER V 152 " --> pdb=" O ASN V 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP W 28 " --> pdb=" O HIS W 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG W 29 " --> pdb=" O ALA W 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU W 32 " --> pdb=" O ASP W 28 " (cutoff:3.500A) Processing helix chain 'W' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU W 65 " --> pdb=" O VAL W 61 " (cutoff:3.500A) Processing helix chain 'W' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR W 91 " --> pdb=" O PRO W 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU W 95 " --> pdb=" O TYR W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA W 124 " --> pdb=" O THR W 120 " (cutoff:3.500A) Processing helix chain 'W' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS W 151 " --> pdb=" O ALA W 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER W 152 " --> pdb=" O ASN W 148 " (cutoff:3.500A) Processing helix chain 'X' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP X 28 " --> pdb=" O HIS X 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG X 29 " --> pdb=" O ALA X 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU X 32 " --> pdb=" O ASP X 28 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU X 65 " --> pdb=" O VAL X 61 " (cutoff:3.500A) Processing helix chain 'X' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR X 91 " --> pdb=" O PRO X 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU X 95 " --> pdb=" O TYR X 91 " (cutoff:3.500A) Processing helix chain 'X' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA X 124 " --> pdb=" O THR X 120 " (cutoff:3.500A) Processing helix chain 'X' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS X 151 " --> pdb=" O ALA X 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER X 152 " --> pdb=" O ASN X 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP Y 28 " --> pdb=" O HIS Y 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Y 29 " --> pdb=" O ALA Y 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Y 32 " --> pdb=" O ASP Y 28 " (cutoff:3.500A) Processing helix chain 'Y' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU Y 65 " --> pdb=" O VAL Y 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Y 91 " --> pdb=" O PRO Y 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU Y 95 " --> pdb=" O TYR Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA Y 124 " --> pdb=" O THR Y 120 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS Y 151 " --> pdb=" O ALA Y 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER Y 152 " --> pdb=" O ASN Y 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP Z 28 " --> pdb=" O HIS Z 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Z 29 " --> pdb=" O ALA Z 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Z 32 " --> pdb=" O ASP Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU Z 65 " --> pdb=" O VAL Z 61 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Z 91 " --> pdb=" O PRO Z 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU Z 95 " --> pdb=" O TYR Z 91 " (cutoff:3.500A) Processing helix chain 'Z' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA Z 124 " --> pdb=" O THR Z 120 " (cutoff:3.500A) Processing helix chain 'Z' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS Z 151 " --> pdb=" O ALA Z 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER Z 152 " --> pdb=" O ASN Z 148 " (cutoff:3.500A) Processing helix chain '0' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 0 28 " --> pdb=" O HIS 0 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 0 29 " --> pdb=" O ALA 0 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 0 32 " --> pdb=" O ASP 0 28 " (cutoff:3.500A) Processing helix chain '0' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 0 65 " --> pdb=" O VAL 0 61 " (cutoff:3.500A) Processing helix chain '0' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 0 91 " --> pdb=" O PRO 0 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 0 95 " --> pdb=" O TYR 0 91 " (cutoff:3.500A) Processing helix chain '0' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 0 124 " --> pdb=" O THR 0 120 " (cutoff:3.500A) Processing helix chain '0' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 0 151 " --> pdb=" O ALA 0 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 0 152 " --> pdb=" O ASN 0 148 " (cutoff:3.500A) Processing helix chain '1' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 1 28 " --> pdb=" O HIS 1 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 1 29 " --> pdb=" O ALA 1 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 1 32 " --> pdb=" O ASP 1 28 " (cutoff:3.500A) Processing helix chain '1' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 1 65 " --> pdb=" O VAL 1 61 " (cutoff:3.500A) Processing helix chain '1' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 1 91 " --> pdb=" O PRO 1 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 1 95 " --> pdb=" O TYR 1 91 " (cutoff:3.500A) Processing helix chain '1' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 1 124 " --> pdb=" O THR 1 120 " (cutoff:3.500A) Processing helix chain '1' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 1 151 " --> pdb=" O ALA 1 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 1 152 " --> pdb=" O ASN 1 148 " (cutoff:3.500A) Processing helix chain '2' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 2 28 " --> pdb=" O HIS 2 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 2 29 " --> pdb=" O ALA 2 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 2 32 " --> pdb=" O ASP 2 28 " (cutoff:3.500A) Processing helix chain '2' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 2 65 " --> pdb=" O VAL 2 61 " (cutoff:3.500A) Processing helix chain '2' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR 2 91 " --> pdb=" O PRO 2 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 2 95 " --> pdb=" O TYR 2 91 " (cutoff:3.500A) Processing helix chain '2' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 2 124 " --> pdb=" O THR 2 120 " (cutoff:3.500A) Processing helix chain '2' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 2 151 " --> pdb=" O ALA 2 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 2 152 " --> pdb=" O ASN 2 148 " (cutoff:3.500A) Processing helix chain '3' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 3 28 " --> pdb=" O HIS 3 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 3 29 " --> pdb=" O ALA 3 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 3 32 " --> pdb=" O ASP 3 28 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 3 65 " --> pdb=" O VAL 3 61 " (cutoff:3.500A) Processing helix chain '3' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 3 91 " --> pdb=" O PRO 3 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 3 95 " --> pdb=" O TYR 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 3 124 " --> pdb=" O THR 3 120 " (cutoff:3.500A) Processing helix chain '3' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 3 151 " --> pdb=" O ALA 3 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 3 152 " --> pdb=" O ASN 3 148 " (cutoff:3.500A) Processing helix chain '4' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 4 28 " --> pdb=" O HIS 4 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 4 29 " --> pdb=" O ALA 4 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 4 32 " --> pdb=" O ASP 4 28 " (cutoff:3.500A) Processing helix chain '4' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 4 65 " --> pdb=" O VAL 4 61 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 4 91 " --> pdb=" O PRO 4 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 4 95 " --> pdb=" O TYR 4 91 " (cutoff:3.500A) Processing helix chain '4' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 4 124 " --> pdb=" O THR 4 120 " (cutoff:3.500A) Processing helix chain '4' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 4 151 " --> pdb=" O ALA 4 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 4 152 " --> pdb=" O ASN 4 148 " (cutoff:3.500A) Processing helix chain '5' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 5 28 " --> pdb=" O HIS 5 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 5 29 " --> pdb=" O ALA 5 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 5 32 " --> pdb=" O ASP 5 28 " (cutoff:3.500A) Processing helix chain '5' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 5 65 " --> pdb=" O VAL 5 61 " (cutoff:3.500A) Processing helix chain '5' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 5 91 " --> pdb=" O PRO 5 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 5 95 " --> pdb=" O TYR 5 91 " (cutoff:3.500A) Processing helix chain '5' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 5 124 " --> pdb=" O THR 5 120 " (cutoff:3.500A) Processing helix chain '5' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 5 151 " --> pdb=" O ALA 5 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 5 152 " --> pdb=" O ASN 5 148 " (cutoff:3.500A) Processing helix chain '6' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 6 28 " --> pdb=" O HIS 6 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 6 29 " --> pdb=" O ALA 6 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 6 32 " --> pdb=" O ASP 6 28 " (cutoff:3.500A) Processing helix chain '6' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 6 65 " --> pdb=" O VAL 6 61 " (cutoff:3.500A) Processing helix chain '6' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR 6 91 " --> pdb=" O PRO 6 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 6 95 " --> pdb=" O TYR 6 91 " (cutoff:3.500A) Processing helix chain '6' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 6 124 " --> pdb=" O THR 6 120 " (cutoff:3.500A) Processing helix chain '6' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 6 151 " --> pdb=" O ALA 6 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 6 152 " --> pdb=" O ASN 6 148 " (cutoff:3.500A) Processing helix chain '7' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 7 28 " --> pdb=" O HIS 7 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 7 29 " --> pdb=" O ALA 7 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 7 32 " --> pdb=" O ASP 7 28 " (cutoff:3.500A) Processing helix chain '7' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 7 65 " --> pdb=" O VAL 7 61 " (cutoff:3.500A) Processing helix chain '7' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR 7 91 " --> pdb=" O PRO 7 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 7 95 " --> pdb=" O TYR 7 91 " (cutoff:3.500A) Processing helix chain '7' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 7 124 " --> pdb=" O THR 7 120 " (cutoff:3.500A) Processing helix chain '7' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS 7 151 " --> pdb=" O ALA 7 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 7 152 " --> pdb=" O ASN 7 148 " (cutoff:3.500A) Processing helix chain '8' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 8 28 " --> pdb=" O HIS 8 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 8 29 " --> pdb=" O ALA 8 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 8 32 " --> pdb=" O ASP 8 28 " (cutoff:3.500A) Processing helix chain '8' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 8 65 " --> pdb=" O VAL 8 61 " (cutoff:3.500A) Processing helix chain '8' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 8 91 " --> pdb=" O PRO 8 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 8 95 " --> pdb=" O TYR 8 91 " (cutoff:3.500A) Processing helix chain '8' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 8 124 " --> pdb=" O THR 8 120 " (cutoff:3.500A) Processing helix chain '8' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 8 151 " --> pdb=" O ALA 8 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 8 152 " --> pdb=" O ASN 8 148 " (cutoff:3.500A) Processing helix chain '9' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 9 28 " --> pdb=" O HIS 9 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 9 29 " --> pdb=" O ALA 9 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 9 32 " --> pdb=" O ASP 9 28 " (cutoff:3.500A) Processing helix chain '9' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 9 65 " --> pdb=" O VAL 9 61 " (cutoff:3.500A) Processing helix chain '9' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 9 91 " --> pdb=" O PRO 9 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 9 95 " --> pdb=" O TYR 9 91 " (cutoff:3.500A) Processing helix chain '9' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 9 124 " --> pdb=" O THR 9 120 " (cutoff:3.500A) Processing helix chain '9' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS 9 151 " --> pdb=" O ALA 9 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER 9 152 " --> pdb=" O ASN 9 148 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP a 28 " --> pdb=" O HIS a 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG a 29 " --> pdb=" O ALA a 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU a 32 " --> pdb=" O ASP a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU a 65 " --> pdb=" O VAL a 61 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR a 91 " --> pdb=" O PRO a 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU a 95 " --> pdb=" O TYR a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA a 124 " --> pdb=" O THR a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS a 151 " --> pdb=" O ALA a 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER a 152 " --> pdb=" O ASN a 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP b 28 " --> pdb=" O HIS b 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG b 29 " --> pdb=" O ALA b 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU b 32 " --> pdb=" O ASP b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU b 65 " --> pdb=" O VAL b 61 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR b 91 " --> pdb=" O PRO b 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU b 95 " --> pdb=" O TYR b 91 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA b 124 " --> pdb=" O THR b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS b 151 " --> pdb=" O ALA b 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER b 152 " --> pdb=" O ASN b 148 " (cutoff:3.500A) Processing helix chain 'c' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP c 28 " --> pdb=" O HIS c 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU c 32 " --> pdb=" O ASP c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU c 65 " --> pdb=" O VAL c 61 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR c 91 " --> pdb=" O PRO c 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU c 95 " --> pdb=" O TYR c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA c 124 " --> pdb=" O THR c 120 " (cutoff:3.500A) Processing helix chain 'c' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS c 151 " --> pdb=" O ALA c 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER c 152 " --> pdb=" O ASN c 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP d 28 " --> pdb=" O HIS d 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU d 32 " --> pdb=" O ASP d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU d 65 " --> pdb=" O VAL d 61 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR d 91 " --> pdb=" O PRO d 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU d 95 " --> pdb=" O TYR d 91 " (cutoff:3.500A) Processing helix chain 'd' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA d 124 " --> pdb=" O THR d 120 " (cutoff:3.500A) Processing helix chain 'd' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS d 151 " --> pdb=" O ALA d 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER d 152 " --> pdb=" O ASN d 148 " (cutoff:3.500A) Processing helix chain 'e' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP e 28 " --> pdb=" O HIS e 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG e 29 " --> pdb=" O ALA e 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU e 32 " --> pdb=" O ASP e 28 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU e 65 " --> pdb=" O VAL e 61 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR e 91 " --> pdb=" O PRO e 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU e 95 " --> pdb=" O TYR e 91 " (cutoff:3.500A) Processing helix chain 'e' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA e 124 " --> pdb=" O THR e 120 " (cutoff:3.500A) Processing helix chain 'e' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS e 151 " --> pdb=" O ALA e 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER e 152 " --> pdb=" O ASN e 148 " (cutoff:3.500A) Processing helix chain 'f' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP f 28 " --> pdb=" O HIS f 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU f 32 " --> pdb=" O ASP f 28 " (cutoff:3.500A) Processing helix chain 'f' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU f 65 " --> pdb=" O VAL f 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR f 91 " --> pdb=" O PRO f 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU f 95 " --> pdb=" O TYR f 91 " (cutoff:3.500A) Processing helix chain 'f' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA f 124 " --> pdb=" O THR f 120 " (cutoff:3.500A) Processing helix chain 'f' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS f 151 " --> pdb=" O ALA f 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER f 152 " --> pdb=" O ASN f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP g 28 " --> pdb=" O HIS g 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG g 29 " --> pdb=" O ALA g 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU g 32 " --> pdb=" O ASP g 28 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU g 65 " --> pdb=" O VAL g 61 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR g 91 " --> pdb=" O PRO g 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU g 95 " --> pdb=" O TYR g 91 " (cutoff:3.500A) Processing helix chain 'g' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA g 124 " --> pdb=" O THR g 120 " (cutoff:3.500A) Processing helix chain 'g' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS g 151 " --> pdb=" O ALA g 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER g 152 " --> pdb=" O ASN g 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP h 28 " --> pdb=" O HIS h 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG h 29 " --> pdb=" O ALA h 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU h 32 " --> pdb=" O ASP h 28 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU h 65 " --> pdb=" O VAL h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR h 91 " --> pdb=" O PRO h 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU h 95 " --> pdb=" O TYR h 91 " (cutoff:3.500A) Processing helix chain 'h' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA h 124 " --> pdb=" O THR h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS h 151 " --> pdb=" O ALA h 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER h 152 " --> pdb=" O ASN h 148 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP i 28 " --> pdb=" O HIS i 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG i 29 " --> pdb=" O ALA i 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU i 32 " --> pdb=" O ASP i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU i 65 " --> pdb=" O VAL i 61 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR i 91 " --> pdb=" O PRO i 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU i 95 " --> pdb=" O TYR i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA i 124 " --> pdb=" O THR i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS i 151 " --> pdb=" O ALA i 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER i 152 " --> pdb=" O ASN i 148 " (cutoff:3.500A) Processing helix chain 'j' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP j 28 " --> pdb=" O HIS j 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU j 32 " --> pdb=" O ASP j 28 " (cutoff:3.500A) Processing helix chain 'j' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU j 65 " --> pdb=" O VAL j 61 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR j 91 " --> pdb=" O PRO j 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU j 95 " --> pdb=" O TYR j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA j 124 " --> pdb=" O THR j 120 " (cutoff:3.500A) Processing helix chain 'j' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS j 151 " --> pdb=" O ALA j 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER j 152 " --> pdb=" O ASN j 148 " (cutoff:3.500A) Processing helix chain 'k' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP k 28 " --> pdb=" O HIS k 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG k 29 " --> pdb=" O ALA k 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU k 32 " --> pdb=" O ASP k 28 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU k 65 " --> pdb=" O VAL k 61 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR k 91 " --> pdb=" O PRO k 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU k 95 " --> pdb=" O TYR k 91 " (cutoff:3.500A) Processing helix chain 'k' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA k 124 " --> pdb=" O THR k 120 " (cutoff:3.500A) Processing helix chain 'k' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS k 151 " --> pdb=" O ALA k 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER k 152 " --> pdb=" O ASN k 148 " (cutoff:3.500A) Processing helix chain 'l' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP l 28 " --> pdb=" O HIS l 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU l 32 " --> pdb=" O ASP l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU l 65 " --> pdb=" O VAL l 61 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR l 91 " --> pdb=" O PRO l 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU l 95 " --> pdb=" O TYR l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA l 124 " --> pdb=" O THR l 120 " (cutoff:3.500A) Processing helix chain 'l' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS l 151 " --> pdb=" O ALA l 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER l 152 " --> pdb=" O ASN l 148 " (cutoff:3.500A) Processing helix chain 'm' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP m 28 " --> pdb=" O HIS m 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG m 29 " --> pdb=" O ALA m 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU m 32 " --> pdb=" O ASP m 28 " (cutoff:3.500A) Processing helix chain 'm' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU m 65 " --> pdb=" O VAL m 61 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR m 91 " --> pdb=" O PRO m 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU m 95 " --> pdb=" O TYR m 91 " (cutoff:3.500A) Processing helix chain 'm' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA m 124 " --> pdb=" O THR m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS m 151 " --> pdb=" O ALA m 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER m 152 " --> pdb=" O ASN m 148 " (cutoff:3.500A) Processing helix chain 'n' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP n 28 " --> pdb=" O HIS n 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU n 32 " --> pdb=" O ASP n 28 " (cutoff:3.500A) Processing helix chain 'n' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU n 65 " --> pdb=" O VAL n 61 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR n 91 " --> pdb=" O PRO n 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU n 95 " --> pdb=" O TYR n 91 " (cutoff:3.500A) Processing helix chain 'n' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA n 124 " --> pdb=" O THR n 120 " (cutoff:3.500A) Processing helix chain 'n' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS n 151 " --> pdb=" O ALA n 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER n 152 " --> pdb=" O ASN n 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP o 28 " --> pdb=" O HIS o 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG o 29 " --> pdb=" O ALA o 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU o 32 " --> pdb=" O ASP o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU o 65 " --> pdb=" O VAL o 61 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR o 91 " --> pdb=" O PRO o 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU o 95 " --> pdb=" O TYR o 91 " (cutoff:3.500A) Processing helix chain 'o' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA o 124 " --> pdb=" O THR o 120 " (cutoff:3.500A) Processing helix chain 'o' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS o 151 " --> pdb=" O ALA o 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER o 152 " --> pdb=" O ASN o 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP p 28 " --> pdb=" O HIS p 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG p 29 " --> pdb=" O ALA p 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU p 32 " --> pdb=" O ASP p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU p 65 " --> pdb=" O VAL p 61 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR p 91 " --> pdb=" O PRO p 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU p 95 " --> pdb=" O TYR p 91 " (cutoff:3.500A) Processing helix chain 'p' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA p 124 " --> pdb=" O THR p 120 " (cutoff:3.500A) Processing helix chain 'p' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS p 151 " --> pdb=" O ALA p 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER p 152 " --> pdb=" O ASN p 148 " (cutoff:3.500A) Processing helix chain 'q' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP q 28 " --> pdb=" O HIS q 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG q 29 " --> pdb=" O ALA q 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU q 32 " --> pdb=" O ASP q 28 " (cutoff:3.500A) Processing helix chain 'q' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU q 65 " --> pdb=" O VAL q 61 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR q 91 " --> pdb=" O PRO q 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU q 95 " --> pdb=" O TYR q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA q 124 " --> pdb=" O THR q 120 " (cutoff:3.500A) Processing helix chain 'q' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS q 151 " --> pdb=" O ALA q 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER q 152 " --> pdb=" O ASN q 148 " (cutoff:3.500A) Processing helix chain 'r' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP r 28 " --> pdb=" O HIS r 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG r 29 " --> pdb=" O ALA r 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU r 32 " --> pdb=" O ASP r 28 " (cutoff:3.500A) Processing helix chain 'r' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU r 65 " --> pdb=" O VAL r 61 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR r 91 " --> pdb=" O PRO r 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU r 95 " --> pdb=" O TYR r 91 " (cutoff:3.500A) Processing helix chain 'r' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA r 124 " --> pdb=" O THR r 120 " (cutoff:3.500A) Processing helix chain 'r' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS r 151 " --> pdb=" O ALA r 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER r 152 " --> pdb=" O ASN r 148 " (cutoff:3.500A) Processing helix chain 's' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP s 28 " --> pdb=" O HIS s 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG s 29 " --> pdb=" O ALA s 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU s 32 " --> pdb=" O ASP s 28 " (cutoff:3.500A) Processing helix chain 's' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU s 65 " --> pdb=" O VAL s 61 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR s 91 " --> pdb=" O PRO s 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU s 95 " --> pdb=" O TYR s 91 " (cutoff:3.500A) Processing helix chain 's' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA s 124 " --> pdb=" O THR s 120 " (cutoff:3.500A) Processing helix chain 's' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS s 151 " --> pdb=" O ALA s 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER s 152 " --> pdb=" O ASN s 148 " (cutoff:3.500A) Processing helix chain 't' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP t 28 " --> pdb=" O HIS t 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG t 29 " --> pdb=" O ALA t 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU t 32 " --> pdb=" O ASP t 28 " (cutoff:3.500A) Processing helix chain 't' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU t 65 " --> pdb=" O VAL t 61 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR t 91 " --> pdb=" O PRO t 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU t 95 " --> pdb=" O TYR t 91 " (cutoff:3.500A) Processing helix chain 't' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA t 124 " --> pdb=" O THR t 120 " (cutoff:3.500A) Processing helix chain 't' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS t 151 " --> pdb=" O ALA t 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER t 152 " --> pdb=" O ASN t 148 " (cutoff:3.500A) Processing helix chain 'u' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP u 28 " --> pdb=" O HIS u 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG u 29 " --> pdb=" O ALA u 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU u 32 " --> pdb=" O ASP u 28 " (cutoff:3.500A) Processing helix chain 'u' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU u 65 " --> pdb=" O VAL u 61 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR u 91 " --> pdb=" O PRO u 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU u 95 " --> pdb=" O TYR u 91 " (cutoff:3.500A) Processing helix chain 'u' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA u 124 " --> pdb=" O THR u 120 " (cutoff:3.500A) Processing helix chain 'u' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS u 151 " --> pdb=" O ALA u 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER u 152 " --> pdb=" O ASN u 148 " (cutoff:3.500A) Processing helix chain 'v' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP v 28 " --> pdb=" O HIS v 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG v 29 " --> pdb=" O ALA v 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU v 32 " --> pdb=" O ASP v 28 " (cutoff:3.500A) Processing helix chain 'v' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU v 65 " --> pdb=" O VAL v 61 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR v 91 " --> pdb=" O PRO v 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU v 95 " --> pdb=" O TYR v 91 " (cutoff:3.500A) Processing helix chain 'v' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA v 124 " --> pdb=" O THR v 120 " (cutoff:3.500A) Processing helix chain 'v' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS v 151 " --> pdb=" O ALA v 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER v 152 " --> pdb=" O ASN v 148 " (cutoff:3.500A) Processing helix chain 'w' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP w 28 " --> pdb=" O HIS w 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG w 29 " --> pdb=" O ALA w 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU w 32 " --> pdb=" O ASP w 28 " (cutoff:3.500A) Processing helix chain 'w' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU w 65 " --> pdb=" O VAL w 61 " (cutoff:3.500A) Processing helix chain 'w' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR w 91 " --> pdb=" O PRO w 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU w 95 " --> pdb=" O TYR w 91 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA w 124 " --> pdb=" O THR w 120 " (cutoff:3.500A) Processing helix chain 'w' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS w 151 " --> pdb=" O ALA w 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER w 152 " --> pdb=" O ASN w 148 " (cutoff:3.500A) Processing helix chain 'x' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP x 28 " --> pdb=" O HIS x 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG x 29 " --> pdb=" O ALA x 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU x 32 " --> pdb=" O ASP x 28 " (cutoff:3.500A) Processing helix chain 'x' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU x 65 " --> pdb=" O VAL x 61 " (cutoff:3.500A) Processing helix chain 'x' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR x 91 " --> pdb=" O PRO x 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU x 95 " --> pdb=" O TYR x 91 " (cutoff:3.500A) Processing helix chain 'x' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA x 124 " --> pdb=" O THR x 120 " (cutoff:3.500A) Processing helix chain 'x' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS x 151 " --> pdb=" O ALA x 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER x 152 " --> pdb=" O ASN x 148 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU A 2 " --> pdb=" O LEU M 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG M 52 " --> pdb=" O GLU A 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR A 4 " --> pdb=" O ARG M 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE M 15 " --> pdb=" O THR M 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL M 51 " --> pdb=" O PHE M 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE M 17 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL M 53 " --> pdb=" O ILE M 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA M 19 " --> pdb=" O VAL M 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL M 80 " --> pdb=" O SER M 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY M 79 " --> pdb=" O GLY M 114 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY A 79 " --> pdb=" O GLY A 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL A 80 " --> pdb=" O SER A 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE A 15 " --> pdb=" O THR A 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL A 51 " --> pdb=" O PHE A 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE A 17 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL A 53 " --> pdb=" O ILE A 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA A 19 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU J 2 " --> pdb=" O ILE A 48 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU B 2 " --> pdb=" O LEU E 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG E 52 " --> pdb=" O GLU B 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR B 4 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE E 15 " --> pdb=" O THR E 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL E 51 " --> pdb=" O PHE E 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE E 17 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL E 53 " --> pdb=" O ILE E 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA E 19 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL E 80 " --> pdb=" O SER E 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY E 79 " --> pdb=" O GLY E 114 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY B 79 " --> pdb=" O GLY B 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL B 80 " --> pdb=" O SER B 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE B 15 " --> pdb=" O THR B 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL B 51 " --> pdb=" O PHE B 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE B 17 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL B 53 " --> pdb=" O ILE B 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA B 19 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU Y 2 " --> pdb=" O ILE B 48 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU C 2 " --> pdb=" O LEU W 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG W 52 " --> pdb=" O GLU C 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR C 4 " --> pdb=" O ARG W 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE W 15 " --> pdb=" O THR W 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL W 51 " --> pdb=" O PHE W 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE W 17 " --> pdb=" O VAL W 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL W 53 " --> pdb=" O ILE W 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA W 19 " --> pdb=" O VAL W 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL W 80 " --> pdb=" O SER W 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY W 79 " --> pdb=" O GLY W 114 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY C 79 " --> pdb=" O GLY C 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL C 80 " --> pdb=" O SER C 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE C 15 " --> pdb=" O THR C 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL C 51 " --> pdb=" O PHE C 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE C 17 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL C 53 " --> pdb=" O ILE C 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA C 19 " --> pdb=" O VAL C 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU L 2 " --> pdb=" O ILE C 48 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU D 2 " --> pdb=" O LEU 1 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 1 52 " --> pdb=" O GLU D 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR D 4 " --> pdb=" O ARG 1 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 1 15 " --> pdb=" O THR 1 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 1 51 " --> pdb=" O PHE 1 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 1 17 " --> pdb=" O VAL 1 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 1 53 " --> pdb=" O ILE 1 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 1 19 " --> pdb=" O VAL 1 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 1 80 " --> pdb=" O SER 1 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 1 79 " --> pdb=" O GLY 1 114 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY D 79 " --> pdb=" O GLY D 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL D 80 " --> pdb=" O SER D 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE D 15 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL D 51 " --> pdb=" O PHE D 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE D 17 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL D 53 " --> pdb=" O ILE D 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA D 19 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU G 2 " --> pdb=" O ILE D 48 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU E 2 " --> pdb=" O LEU a 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG a 52 " --> pdb=" O GLU E 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR E 4 " --> pdb=" O ARG a 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE a 15 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL a 51 " --> pdb=" O PHE a 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE a 17 " --> pdb=" O VAL a 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL a 53 " --> pdb=" O ILE a 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA a 19 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL a 80 " --> pdb=" O SER a 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY a 79 " --> pdb=" O GLY a 114 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU F 2 " --> pdb=" O LEU Q 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG Q 52 " --> pdb=" O GLU F 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR F 4 " --> pdb=" O ARG Q 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE Q 15 " --> pdb=" O THR Q 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL Q 51 " --> pdb=" O PHE Q 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE Q 17 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL Q 53 " --> pdb=" O ILE Q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Q 19 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Q 80 " --> pdb=" O SER Q 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY Q 79 " --> pdb=" O GLY Q 114 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY F 79 " --> pdb=" O GLY F 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL F 80 " --> pdb=" O SER F 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE F 15 " --> pdb=" O THR F 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL F 51 " --> pdb=" O PHE F 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE F 17 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL F 53 " --> pdb=" O ILE F 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA F 19 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU I 2 " --> pdb=" O ILE F 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY G 79 " --> pdb=" O GLY G 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL G 80 " --> pdb=" O SER G 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE G 15 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL G 51 " --> pdb=" O PHE G 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE G 17 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL G 53 " --> pdb=" O ILE G 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA G 19 " --> pdb=" O VAL G 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 6 2 " --> pdb=" O ILE G 48 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU H 2 " --> pdb=" O LEU P 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG P 52 " --> pdb=" O GLU H 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR H 4 " --> pdb=" O ARG P 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE P 15 " --> pdb=" O THR P 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL P 51 " --> pdb=" O PHE P 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE P 17 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL P 53 " --> pdb=" O ILE P 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA P 19 " --> pdb=" O VAL P 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL P 80 " --> pdb=" O SER P 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY P 79 " --> pdb=" O GLY P 114 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY H 79 " --> pdb=" O GLY H 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL H 80 " --> pdb=" O SER H 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE H 15 " --> pdb=" O THR H 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL H 51 " --> pdb=" O PHE H 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE H 17 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL H 53 " --> pdb=" O ILE H 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA H 19 " --> pdb=" O VAL H 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 5 2 " --> pdb=" O ILE H 48 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY I 79 " --> pdb=" O GLY I 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL I 80 " --> pdb=" O SER I 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE I 15 " --> pdb=" O THR I 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL I 51 " --> pdb=" O PHE I 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE I 17 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL I 53 " --> pdb=" O ILE I 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA I 19 " --> pdb=" O VAL I 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU 4 2 " --> pdb=" O ILE I 48 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY J 79 " --> pdb=" O GLY J 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL J 80 " --> pdb=" O SER J 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE J 15 " --> pdb=" O THR J 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL J 51 " --> pdb=" O PHE J 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE J 17 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL J 53 " --> pdb=" O ILE J 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA J 19 " --> pdb=" O VAL J 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 3 2 " --> pdb=" O ILE J 48 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'K' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU K 2 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG i 52 " --> pdb=" O GLU K 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR K 4 " --> pdb=" O ARG i 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE i 15 " --> pdb=" O THR i 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL i 51 " --> pdb=" O PHE i 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE i 17 " --> pdb=" O VAL i 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL i 53 " --> pdb=" O ILE i 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA i 19 " --> pdb=" O VAL i 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL i 80 " --> pdb=" O SER i 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY i 79 " --> pdb=" O GLY i 114 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'K' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY K 79 " --> pdb=" O GLY K 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL K 80 " --> pdb=" O SER K 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE K 15 " --> pdb=" O THR K 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL K 51 " --> pdb=" O PHE K 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE K 17 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL K 53 " --> pdb=" O ILE K 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA K 19 " --> pdb=" O VAL K 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU S 2 " --> pdb=" O ILE K 48 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'L' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY L 79 " --> pdb=" O GLY L 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL L 80 " --> pdb=" O SER L 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE L 15 " --> pdb=" O THR L 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL L 51 " --> pdb=" O PHE L 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE L 17 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL L 53 " --> pdb=" O ILE L 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA L 19 " --> pdb=" O VAL L 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU b 2 " --> pdb=" O ILE L 48 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'M' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU M 2 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG h 52 " --> pdb=" O GLU M 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR M 4 " --> pdb=" O ARG h 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE h 15 " --> pdb=" O THR h 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL h 51 " --> pdb=" O PHE h 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE h 17 " --> pdb=" O VAL h 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL h 53 " --> pdb=" O ILE h 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA h 19 " --> pdb=" O VAL h 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL h 80 " --> pdb=" O SER h 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY h 79 " --> pdb=" O GLY h 114 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU N 2 " --> pdb=" O LEU X 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG X 52 " --> pdb=" O GLU N 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR N 4 " --> pdb=" O ARG X 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE X 15 " --> pdb=" O THR X 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL X 51 " --> pdb=" O PHE X 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE X 17 " --> pdb=" O VAL X 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL X 53 " --> pdb=" O ILE X 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA X 19 " --> pdb=" O VAL X 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL X 80 " --> pdb=" O SER X 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY X 79 " --> pdb=" O GLY X 114 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'N' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY N 79 " --> pdb=" O GLY N 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL N 80 " --> pdb=" O SER N 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE N 15 " --> pdb=" O THR N 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL N 51 " --> pdb=" O PHE N 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE N 17 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL N 53 " --> pdb=" O ILE N 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA N 19 " --> pdb=" O VAL N 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU R 2 " --> pdb=" O ILE N 48 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'O' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU O 2 " --> pdb=" O LEU 9 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG 9 52 " --> pdb=" O GLU O 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR O 4 " --> pdb=" O ARG 9 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 9 15 " --> pdb=" O THR 9 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL 9 51 " --> pdb=" O PHE 9 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE 9 17 " --> pdb=" O VAL 9 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 9 53 " --> pdb=" O ILE 9 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 9 19 " --> pdb=" O VAL 9 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 9 80 " --> pdb=" O SER 9 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 9 79 " --> pdb=" O GLY 9 114 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'O' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY O 79 " --> pdb=" O GLY O 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL O 80 " --> pdb=" O SER O 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE O 15 " --> pdb=" O THR O 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL O 51 " --> pdb=" O PHE O 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE O 17 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL O 53 " --> pdb=" O ILE O 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA O 19 " --> pdb=" O VAL O 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 7 2 " --> pdb=" O ILE O 48 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'P' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU P 2 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG l 52 " --> pdb=" O GLU P 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR P 4 " --> pdb=" O ARG l 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE l 15 " --> pdb=" O THR l 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL l 51 " --> pdb=" O PHE l 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE l 17 " --> pdb=" O VAL l 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL l 53 " --> pdb=" O ILE l 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA l 19 " --> pdb=" O VAL l 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL l 80 " --> pdb=" O SER l 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY l 79 " --> pdb=" O GLY l 114 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Q' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU Q 2 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG j 52 " --> pdb=" O GLU Q 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR Q 4 " --> pdb=" O ARG j 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE j 15 " --> pdb=" O THR j 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL j 51 " --> pdb=" O PHE j 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE j 17 " --> pdb=" O VAL j 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL j 53 " --> pdb=" O ILE j 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA j 19 " --> pdb=" O VAL j 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL j 80 " --> pdb=" O SER j 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY j 79 " --> pdb=" O GLY j 114 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'R' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY R 79 " --> pdb=" O GLY R 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL R 80 " --> pdb=" O SER R 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE R 15 " --> pdb=" O THR R 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL R 51 " --> pdb=" O PHE R 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE R 17 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL R 53 " --> pdb=" O ILE R 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA R 19 " --> pdb=" O VAL R 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU Z 2 " --> pdb=" O ILE R 48 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'S' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY S 79 " --> pdb=" O GLY S 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL S 80 " --> pdb=" O SER S 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE S 15 " --> pdb=" O THR S 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL S 51 " --> pdb=" O PHE S 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE S 17 " --> pdb=" O VAL S 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL S 53 " --> pdb=" O ILE S 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA S 19 " --> pdb=" O VAL S 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU e 2 " --> pdb=" O ILE S 48 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'T' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU T 2 " --> pdb=" O LEU 0 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 0 52 " --> pdb=" O GLU T 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR T 4 " --> pdb=" O ARG 0 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 0 15 " --> pdb=" O THR 0 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 0 51 " --> pdb=" O PHE 0 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 0 17 " --> pdb=" O VAL 0 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 0 53 " --> pdb=" O ILE 0 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 0 19 " --> pdb=" O VAL 0 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 0 80 " --> pdb=" O SER 0 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 0 79 " --> pdb=" O GLY 0 114 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'T' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY T 79 " --> pdb=" O GLY T 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL T 80 " --> pdb=" O SER T 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE T 15 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL T 51 " --> pdb=" O PHE T 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE T 17 " --> pdb=" O VAL T 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL T 53 " --> pdb=" O ILE T 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA T 19 " --> pdb=" O VAL T 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU c 2 " --> pdb=" O ILE T 48 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'U' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU U 2 " --> pdb=" O LEU V 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG V 52 " --> pdb=" O GLU U 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR U 4 " --> pdb=" O ARG V 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE V 15 " --> pdb=" O THR V 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL V 51 " --> pdb=" O PHE V 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE V 17 " --> pdb=" O VAL V 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL V 53 " --> pdb=" O ILE V 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA V 19 " --> pdb=" O VAL V 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL V 80 " --> pdb=" O SER V 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY V 79 " --> pdb=" O GLY V 114 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'U' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY U 79 " --> pdb=" O GLY U 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL U 80 " --> pdb=" O SER U 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE U 15 " --> pdb=" O THR U 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL U 51 " --> pdb=" O PHE U 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE U 17 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL U 53 " --> pdb=" O ILE U 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA U 19 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU d 2 " --> pdb=" O ILE U 48 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'V' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU V 2 " --> pdb=" O LEU g 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG g 52 " --> pdb=" O GLU V 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR V 4 " --> pdb=" O ARG g 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE g 15 " --> pdb=" O THR g 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL g 51 " --> pdb=" O PHE g 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE g 17 " --> pdb=" O VAL g 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL g 53 " --> pdb=" O ILE g 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA g 19 " --> pdb=" O VAL g 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL g 80 " --> pdb=" O SER g 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY g 79 " --> pdb=" O GLY g 114 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'W' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU W 2 " --> pdb=" O LEU q 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG q 52 " --> pdb=" O GLU W 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR W 4 " --> pdb=" O ARG q 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE q 15 " --> pdb=" O THR q 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL q 51 " --> pdb=" O PHE q 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE q 17 " --> pdb=" O VAL q 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL q 53 " --> pdb=" O ILE q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA q 19 " --> pdb=" O VAL q 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL q 80 " --> pdb=" O SER q 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY q 79 " --> pdb=" O GLY q 114 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'X' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU X 2 " --> pdb=" O LEU 2 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 2 52 " --> pdb=" O GLU X 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR X 4 " --> pdb=" O ARG 2 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 2 15 " --> pdb=" O THR 2 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 2 51 " --> pdb=" O PHE 2 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 2 17 " --> pdb=" O VAL 2 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 2 53 " --> pdb=" O ILE 2 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 2 19 " --> pdb=" O VAL 2 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL 2 80 " --> pdb=" O SER 2 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY 2 79 " --> pdb=" O GLY 2 114 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Y' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY Y 79 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Y 80 " --> pdb=" O SER Y 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE Y 15 " --> pdb=" O THR Y 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL Y 51 " --> pdb=" O PHE Y 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE Y 17 " --> pdb=" O VAL Y 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Y 19 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU m 2 " --> pdb=" O ILE Y 48 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'Z' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY Z 79 " --> pdb=" O GLY Z 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Z 80 " --> pdb=" O SER Z 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE Z 15 " --> pdb=" O THR Z 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL Z 51 " --> pdb=" O PHE Z 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE Z 17 " --> pdb=" O VAL Z 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL Z 53 " --> pdb=" O ILE Z 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Z 19 " --> pdb=" O VAL Z 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 2 2 " --> pdb=" O ILE Z 48 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '0' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 0 2 " --> pdb=" O LEU p 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG p 52 " --> pdb=" O GLU 0 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 0 4 " --> pdb=" O ARG p 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE p 15 " --> pdb=" O THR p 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL p 51 " --> pdb=" O PHE p 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE p 17 " --> pdb=" O VAL p 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL p 53 " --> pdb=" O ILE p 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA p 19 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL p 80 " --> pdb=" O SER p 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY p 79 " --> pdb=" O GLY p 114 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain '1' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU 1 2 " --> pdb=" O LEU s 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG s 52 " --> pdb=" O GLU 1 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR 1 4 " --> pdb=" O ARG s 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE s 15 " --> pdb=" O THR s 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL s 51 " --> pdb=" O PHE s 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE s 17 " --> pdb=" O VAL s 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL s 53 " --> pdb=" O ILE s 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA s 19 " --> pdb=" O VAL s 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL s 80 " --> pdb=" O SER s 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY s 79 " --> pdb=" O GLY s 114 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '3' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 3 79 " --> pdb=" O GLY 3 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 3 80 " --> pdb=" O SER 3 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 3 15 " --> pdb=" O THR 3 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 3 51 " --> pdb=" O PHE 3 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 3 17 " --> pdb=" O VAL 3 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 3 53 " --> pdb=" O ILE 3 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 3 19 " --> pdb=" O VAL 3 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU h 2 " --> pdb=" O ILE 3 48 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain '4' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 4 79 " --> pdb=" O GLY 4 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 4 80 " --> pdb=" O SER 4 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 4 15 " --> pdb=" O THR 4 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 4 51 " --> pdb=" O PHE 4 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 4 17 " --> pdb=" O VAL 4 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 4 53 " --> pdb=" O ILE 4 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 4 19 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU j 2 " --> pdb=" O ILE 4 48 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain '5' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 5 79 " --> pdb=" O GLY 5 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 5 80 " --> pdb=" O SER 5 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 5 15 " --> pdb=" O THR 5 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 5 51 " --> pdb=" O PHE 5 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 5 17 " --> pdb=" O VAL 5 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 5 53 " --> pdb=" O ILE 5 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 5 19 " --> pdb=" O VAL 5 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU w 2 " --> pdb=" O ILE 5 48 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain '6' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY 6 79 " --> pdb=" O GLY 6 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL 6 80 " --> pdb=" O SER 6 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 6 15 " --> pdb=" O THR 6 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 6 51 " --> pdb=" O PHE 6 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 6 17 " --> pdb=" O VAL 6 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 6 53 " --> pdb=" O ILE 6 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 6 19 " --> pdb=" O VAL 6 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU s 2 " --> pdb=" O ILE 6 48 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '7' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY 7 79 " --> pdb=" O GLY 7 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 7 80 " --> pdb=" O SER 7 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 7 15 " --> pdb=" O THR 7 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 7 51 " --> pdb=" O PHE 7 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 7 17 " --> pdb=" O VAL 7 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 7 19 " --> pdb=" O VAL 7 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU t 2 " --> pdb=" O ILE 7 48 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '8' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 8 2 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG k 52 " --> pdb=" O GLU 8 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 8 4 " --> pdb=" O ARG k 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE k 15 " --> pdb=" O THR k 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL k 51 " --> pdb=" O PHE k 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE k 17 " --> pdb=" O VAL k 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL k 53 " --> pdb=" O ILE k 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA k 19 " --> pdb=" O VAL k 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL k 80 " --> pdb=" O SER k 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY k 79 " --> pdb=" O GLY k 114 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain '8' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 8 79 " --> pdb=" O GLY 8 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 8 80 " --> pdb=" O SER 8 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 8 15 " --> pdb=" O THR 8 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 8 51 " --> pdb=" O PHE 8 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 8 17 " --> pdb=" O VAL 8 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 8 53 " --> pdb=" O ILE 8 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 8 19 " --> pdb=" O VAL 8 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU f 2 " --> pdb=" O ILE 8 48 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain '9' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 9 2 " --> pdb=" O LEU r 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG r 52 " --> pdb=" O GLU 9 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 9 4 " --> pdb=" O ARG r 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE r 15 " --> pdb=" O THR r 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL r 51 " --> pdb=" O PHE r 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE r 17 " --> pdb=" O VAL r 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL r 53 " --> pdb=" O ILE r 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA r 19 " --> pdb=" O VAL r 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL r 80 " --> pdb=" O SER r 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY r 79 " --> pdb=" O GLY r 114 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'a' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU a 2 " --> pdb=" O LEU m 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG m 52 " --> pdb=" O GLU a 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR a 4 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE m 15 " --> pdb=" O THR m 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL m 51 " --> pdb=" O PHE m 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE m 17 " --> pdb=" O VAL m 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL m 53 " --> pdb=" O ILE m 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA m 19 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL m 80 " --> pdb=" O SER m 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY m 79 " --> pdb=" O GLY m 114 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'b' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY b 79 " --> pdb=" O GLY b 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL b 80 " --> pdb=" O SER b 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE b 15 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL b 51 " --> pdb=" O PHE b 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE b 17 " --> pdb=" O VAL b 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL b 53 " --> pdb=" O ILE b 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA b 19 " --> pdb=" O VAL b 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU q 2 " --> pdb=" O ILE b 48 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'c' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY c 79 " --> pdb=" O GLY c 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL c 80 " --> pdb=" O SER c 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE c 15 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL c 51 " --> pdb=" O PHE c 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE c 17 " --> pdb=" O VAL c 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL c 53 " --> pdb=" O ILE c 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA c 19 " --> pdb=" O VAL c 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU u 2 " --> pdb=" O ILE c 48 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'd' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY d 79 " --> pdb=" O GLY d 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL d 80 " --> pdb=" O SER d 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE d 15 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL d 51 " --> pdb=" O PHE d 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE d 17 " --> pdb=" O VAL d 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL d 53 " --> pdb=" O ILE d 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA d 19 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU x 2 " --> pdb=" O ILE d 48 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'e' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY e 79 " --> pdb=" O GLY e 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL e 80 " --> pdb=" O SER e 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE e 15 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL e 51 " --> pdb=" O PHE e 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE e 17 " --> pdb=" O VAL e 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL e 53 " --> pdb=" O ILE e 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA e 19 " --> pdb=" O VAL e 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU v 2 " --> pdb=" O ILE e 48 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'f' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY f 79 " --> pdb=" O GLY f 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL f 80 " --> pdb=" O SER f 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE f 15 " --> pdb=" O THR f 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL f 51 " --> pdb=" O PHE f 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE f 17 " --> pdb=" O VAL f 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL f 53 " --> pdb=" O ILE f 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA f 19 " --> pdb=" O VAL f 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU o 2 " --> pdb=" O ILE f 48 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'g' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU g 2 " --> pdb=" O LEU x 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG x 52 " --> pdb=" O GLU g 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR g 4 " --> pdb=" O ARG x 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE x 15 " --> pdb=" O THR x 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL x 51 " --> pdb=" O PHE x 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE x 17 " --> pdb=" O VAL x 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL x 53 " --> pdb=" O ILE x 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA x 19 " --> pdb=" O VAL x 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL x 80 " --> pdb=" O SER x 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY x 79 " --> pdb=" O GLY x 114 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'i' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU i 2 " --> pdb=" O LEU v 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG v 52 " --> pdb=" O GLU i 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR i 4 " --> pdb=" O ARG v 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE v 15 " --> pdb=" O THR v 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL v 51 " --> pdb=" O PHE v 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE v 17 " --> pdb=" O VAL v 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL v 53 " --> pdb=" O ILE v 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA v 19 " --> pdb=" O VAL v 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL v 80 " --> pdb=" O SER v 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY v 79 " --> pdb=" O GLY v 114 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'k' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU k 2 " --> pdb=" O LEU n 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG n 52 " --> pdb=" O GLU k 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR k 4 " --> pdb=" O ARG n 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE n 15 " --> pdb=" O THR n 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL n 51 " --> pdb=" O PHE n 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE n 17 " --> pdb=" O VAL n 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL n 53 " --> pdb=" O ILE n 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA n 19 " --> pdb=" O VAL n 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL n 80 " --> pdb=" O SER n 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY n 79 " --> pdb=" O GLY n 114 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'l' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU l 2 " --> pdb=" O LEU w 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG w 52 " --> pdb=" O GLU l 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR l 4 " --> pdb=" O ARG w 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE w 15 " --> pdb=" O THR w 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL w 51 " --> pdb=" O PHE w 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE w 17 " --> pdb=" O VAL w 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL w 53 " --> pdb=" O ILE w 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA w 19 " --> pdb=" O VAL w 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL w 80 " --> pdb=" O SER w 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY w 79 " --> pdb=" O GLY w 114 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'n' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU n 2 " --> pdb=" O LEU o 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG o 52 " --> pdb=" O GLU n 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR n 4 " --> pdb=" O ARG o 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE o 15 " --> pdb=" O THR o 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL o 51 " --> pdb=" O PHE o 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE o 17 " --> pdb=" O VAL o 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL o 53 " --> pdb=" O ILE o 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA o 19 " --> pdb=" O VAL o 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL o 80 " --> pdb=" O SER o 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY o 79 " --> pdb=" O GLY o 114 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'p' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU p 2 " --> pdb=" O LEU u 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG u 52 " --> pdb=" O GLU p 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR p 4 " --> pdb=" O ARG u 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE u 15 " --> pdb=" O THR u 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL u 51 " --> pdb=" O PHE u 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE u 17 " --> pdb=" O VAL u 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL u 53 " --> pdb=" O ILE u 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA u 19 " --> pdb=" O VAL u 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL u 80 " --> pdb=" O SER u 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY u 79 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'r' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU r 2 " --> pdb=" O LEU t 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG t 52 " --> pdb=" O GLU r 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR r 4 " --> pdb=" O ARG t 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE t 15 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL t 51 " --> pdb=" O PHE t 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE t 17 " --> pdb=" O VAL t 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL t 53 " --> pdb=" O ILE t 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA t 19 " --> pdb=" O VAL t 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL t 80 " --> pdb=" O SER t 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY t 79 " --> pdb=" O GLY t 114 " (cutoff:3.500A) 3690 hydrogen bonds defined for protein. 11070 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: 30.66 Time building geometry restraints manager: 14.72 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: 24000 1.34 - 1.46: 13308 1.46 - 1.58: 34032 1.58 - 1.70: 0 1.70 - 1.81: 300 Bond restraints: 71640 Sorted by residual: bond pdb=" CD GLU I 2 " pdb=" OE2 GLU I 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU a 2 " pdb=" OE2 GLU a 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU K 2 " pdb=" OE2 GLU K 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU h 2 " pdb=" OE2 GLU h 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU R 2 " pdb=" OE2 GLU R 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 ... (remaining 71635 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.54: 86616 1.54 - 3.07: 8748 3.07 - 4.61: 804 4.61 - 6.15: 432 6.15 - 7.68: 180 Bond angle restraints: 96780 Sorted by residual: angle pdb=" N ASN w 134 " pdb=" CA ASN w 134 " pdb=" C ASN w 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN I 134 " pdb=" CA ASN I 134 " pdb=" C ASN I 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN p 134 " pdb=" CA ASN p 134 " pdb=" C ASN p 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN U 134 " pdb=" CA ASN U 134 " pdb=" C ASN U 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN b 134 " pdb=" CA ASN b 134 " pdb=" C ASN b 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 ... (remaining 96775 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.21: 36480 14.21 - 28.42: 4560 28.42 - 42.63: 1380 42.63 - 56.85: 420 56.85 - 71.06: 120 Dihedral angle restraints: 42960 sinusoidal: 16980 harmonic: 25980 Sorted by residual: dihedral pdb=" CA THR H 130 " pdb=" C THR H 130 " pdb=" N LYS H 131 " pdb=" CA LYS H 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 dihedral pdb=" CA THR Q 130 " pdb=" C THR Q 130 " pdb=" N LYS Q 131 " pdb=" CA LYS Q 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 dihedral pdb=" CA THR o 130 " pdb=" C THR o 130 " pdb=" N LYS o 131 " pdb=" CA LYS o 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 ... (remaining 42957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 5628 0.032 - 0.064: 2412 0.064 - 0.095: 1932 0.095 - 0.127: 936 0.127 - 0.159: 312 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CG LEU 6 103 " pdb=" CB LEU 6 103 " pdb=" CD1 LEU 6 103 " pdb=" CD2 LEU 6 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 chirality pdb=" CG LEU f 103 " pdb=" CB LEU f 103 " pdb=" CD1 LEU f 103 " pdb=" CD2 LEU f 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 chirality pdb=" CG LEU e 103 " pdb=" CB LEU e 103 " pdb=" CD1 LEU e 103 " pdb=" CD2 LEU e 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 ... (remaining 11217 not shown) Planarity restraints: 12480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE M 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO M 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO M 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO M 60 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE d 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO d 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO d 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO d 60 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE q 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO q 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO q 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO q 60 " 0.025 5.00e-02 4.00e+02 ... (remaining 12477 not shown) Histogram of nonbonded interaction distances: 2.49 - 2.97: 34374 2.97 - 3.45: 61002 3.45 - 3.93: 117726 3.93 - 4.42: 134304 4.42 - 4.90: 226902 Nonbonded interactions: 574308 Sorted by model distance: nonbonded pdb=" N ASP w 71 " pdb=" OD1 ASP w 71 " model vdw 2.485 3.120 nonbonded pdb=" N ASP 7 71 " pdb=" OD1 ASP 7 71 " model vdw 2.485 3.120 nonbonded pdb=" N ASP R 71 " pdb=" OD1 ASP R 71 " model vdw 2.485 3.120 nonbonded pdb=" N ASP k 71 " pdb=" OD1 ASP k 71 " model vdw 2.485 3.120 nonbonded pdb=" N ASP I 71 " pdb=" OD1 ASP I 71 " model vdw 2.485 3.120 ... (remaining 574303 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.260 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: 0.050 Extract box with map and model: 1.880 Check model and map are aligned: 0.390 Set scattering table: 0.470 Process input model: 103.020 Find NCS groups from input model: 2.200 Set up NCS constraints: 1.470 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 112.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4919 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 : 0.009 0.084 71640 Z= 0.604 Angle : 1.023 7.682 96780 Z= 0.577 Chirality : 0.057 0.159 11220 Planarity : 0.006 0.044 12480 Dihedral : 14.768 71.057 26280 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 5.00 % Allowed : 10.00 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.86 (0.08), residues: 9120 helix: -3.60 (0.05), residues: 4380 sheet: -0.48 (0.12), residues: 1980 loop : -1.82 (0.11), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP h 137 HIS 0.011 0.003 HIS O 88 PHE 0.024 0.003 PHE m 113 TYR 0.019 0.005 TYR N 4 ARG 0.008 0.002 ARG r 52 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2708 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 2348 time to evaluate : 5.656 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: A 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6290 (tp) REVERT: G 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4676 (m-80) REVERT: I 24 HIS cc_start: 0.5948 (t70) cc_final: 0.5652 (m90) REVERT: I 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4495 (mt) REVERT: J 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5581 (t) REVERT: J 57 TRP cc_start: 0.5383 (t-100) cc_final: 0.5143 (t-100) REVERT: J 126 GLU cc_start: 0.5584 (mt-10) cc_final: 0.4748 (mt-10) REVERT: K 54 PRO cc_start: 0.5533 (Cg_endo) cc_final: 0.4562 (Cg_exo) REVERT: K 112 THR cc_start: 0.4408 (p) cc_final: 0.3933 (p) REVERT: L 8 LEU cc_start: 0.9133 (mt) cc_final: 0.8804 (mt) REVERT: L 37 CYS cc_start: 0.7770 (t) cc_final: 0.7197 (t) REVERT: L 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7600 (Cg_endo) REVERT: L 86 THR cc_start: 0.5871 (p) cc_final: 0.5476 (p) REVERT: L 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7631 (m-80) REVERT: L 98 LYS cc_start: 0.8256 (mttt) cc_final: 0.7933 (ttpt) REVERT: M 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4673 (m-80) REVERT: N 116 ILE cc_start: 0.4871 (mt) cc_final: 0.4660 (mt) REVERT: O 116 ILE cc_start: 0.4870 (mt) cc_final: 0.4662 (mt) REVERT: R 54 PRO cc_start: 0.5532 (Cg_endo) cc_final: 0.4557 (Cg_exo) REVERT: R 112 THR cc_start: 0.4409 (p) cc_final: 0.3936 (p) REVERT: T 47 ASP cc_start: 0.5678 (m-30) cc_final: 0.5110 (m-30) REVERT: U 60 PRO cc_start: 0.6551 (Cg_exo) cc_final: 0.6107 (Cg_endo) REVERT: U 117 THR cc_start: 0.7684 (p) cc_final: 0.7184 (p) REVERT: V 37 CYS cc_start: 0.7770 (t) cc_final: 0.7211 (t) REVERT: V 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7626 (Cg_endo) REVERT: V 86 THR cc_start: 0.5872 (p) cc_final: 0.5475 (p) REVERT: V 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7656 (m-80) REVERT: V 95 GLU cc_start: 0.6493 (mm-30) cc_final: 0.6135 (mm-30) REVERT: W 47 ASP cc_start: 0.5685 (m-30) cc_final: 0.5110 (m-30) REVERT: X 38 ILE cc_start: 0.5497 (mt) cc_final: 0.5135 (mt) REVERT: 0 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6220 (mt) REVERT: 1 134 ASN cc_start: 0.6864 (OUTLIER) cc_final: 0.6548 (p0) REVERT: 3 134 ASN cc_start: 0.6864 (OUTLIER) cc_final: 0.6555 (p0) REVERT: 6 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6276 (tp) REVERT: 7 54 PRO cc_start: 0.5532 (Cg_endo) cc_final: 0.4561 (Cg_exo) REVERT: 7 112 THR cc_start: 0.4408 (p) cc_final: 0.3935 (p) REVERT: 8 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4676 (m-80) REVERT: 9 38 ILE cc_start: 0.5497 (mt) cc_final: 0.5131 (mt) REVERT: a 24 HIS cc_start: 0.5950 (t70) cc_final: 0.5646 (m90) REVERT: a 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4492 (mt) REVERT: b 60 PRO cc_start: 0.6551 (Cg_exo) cc_final: 0.6112 (Cg_endo) REVERT: b 117 THR cc_start: 0.7683 (p) cc_final: 0.7191 (p) REVERT: d 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6221 (mt) REVERT: f 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6282 (tp) REVERT: i 116 ILE cc_start: 0.4871 (mt) cc_final: 0.4659 (mt) REVERT: n 134 ASN cc_start: 0.6865 (OUTLIER) cc_final: 0.6552 (p0) REVERT: o 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5587 (t) REVERT: o 126 GLU cc_start: 0.5584 (mt-10) cc_final: 0.4730 (mt-10) REVERT: p 60 PRO cc_start: 0.6550 (Cg_exo) cc_final: 0.6089 (Cg_endo) REVERT: p 117 THR cc_start: 0.7683 (p) cc_final: 0.7184 (p) REVERT: q 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6220 (mt) REVERT: s 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5576 (t) REVERT: s 126 GLU cc_start: 0.5583 (mt-10) cc_final: 0.4741 (mt-10) REVERT: u 37 CYS cc_start: 0.7769 (t) cc_final: 0.7204 (t) REVERT: u 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7617 (Cg_endo) REVERT: u 86 THR cc_start: 0.5871 (p) cc_final: 0.5477 (p) REVERT: u 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7657 (m-80) REVERT: u 95 GLU cc_start: 0.6493 (mm-30) cc_final: 0.6196 (mm-30) REVERT: u 98 LYS cc_start: 0.8256 (mttt) cc_final: 0.7766 (mptt) REVERT: v 38 ILE cc_start: 0.5490 (mt) cc_final: 0.5125 (mt) REVERT: w 24 HIS cc_start: 0.5949 (t70) cc_final: 0.5651 (m90) REVERT: w 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4496 (mt) REVERT: x 47 ASP cc_start: 0.5678 (m-30) cc_final: 0.5098 (m-30) outliers start: 360 outliers final: 63 residues processed: 2525 average time/residue: 0.7490 time to fit residues: 3075.2480 Evaluate side-chains 1544 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 1472 time to evaluate : 5.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain C residue 149 LEU Chi-restraints excluded: chain D residue 92 ILE Chi-restraints excluded: chain D residue 149 LEU Chi-restraints excluded: chain E residue 92 ILE Chi-restraints excluded: chain E residue 134 ASN Chi-restraints excluded: chain F residue 27 VAL Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain I residue 92 ILE Chi-restraints excluded: chain J residue 27 VAL Chi-restraints excluded: chain J residue 92 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain N residue 92 ILE Chi-restraints excluded: chain O residue 92 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 134 ASN Chi-restraints excluded: chain V residue 149 LEU Chi-restraints excluded: chain X residue 92 ILE Chi-restraints excluded: chain X residue 134 ASN Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 134 ASN Chi-restraints excluded: chain 1 residue 92 ILE Chi-restraints excluded: chain 1 residue 134 ASN Chi-restraints excluded: chain 2 residue 92 ILE Chi-restraints excluded: chain 2 residue 134 ASN Chi-restraints excluded: chain 3 residue 92 ILE Chi-restraints excluded: chain 3 residue 134 ASN Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 134 ASN Chi-restraints excluded: chain 5 residue 27 VAL Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 27 VAL Chi-restraints excluded: chain 6 residue 134 ASN Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 7 residue 27 VAL Chi-restraints excluded: chain 9 residue 92 ILE Chi-restraints excluded: chain 9 residue 134 ASN Chi-restraints excluded: chain a residue 92 ILE Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain e residue 92 ILE Chi-restraints excluded: chain e residue 134 ASN Chi-restraints excluded: chain f residue 27 VAL Chi-restraints excluded: chain f residue 134 ASN Chi-restraints excluded: chain f residue 149 LEU Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain h residue 92 ILE Chi-restraints excluded: chain h residue 149 LEU Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain k residue 92 ILE Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain l residue 92 ILE Chi-restraints excluded: chain l residue 134 ASN Chi-restraints excluded: chain m residue 27 VAL Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 92 ILE Chi-restraints excluded: chain n residue 134 ASN Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 92 ILE Chi-restraints excluded: chain r residue 92 ILE Chi-restraints excluded: chain r residue 134 ASN Chi-restraints excluded: chain s residue 27 VAL Chi-restraints excluded: chain s residue 92 ILE Chi-restraints excluded: chain t residue 27 VAL Chi-restraints excluded: chain t residue 134 ASN Chi-restraints excluded: chain u residue 149 LEU Chi-restraints excluded: chain v residue 92 ILE Chi-restraints excluded: chain v residue 134 ASN Chi-restraints excluded: chain w residue 92 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 4.9990 chunk 682 optimal weight: 0.7980 chunk 378 optimal weight: 6.9990 chunk 233 optimal weight: 0.1980 chunk 460 optimal weight: 5.9990 chunk 364 optimal weight: 5.9990 chunk 705 optimal weight: 3.9990 chunk 272 optimal weight: 5.9990 chunk 428 optimal weight: 9.9990 chunk 525 optimal weight: 4.9990 chunk 817 optimal weight: 1.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 41 HIS D 132 HIS G 132 HIS J 132 HIS K 132 HIS L 23 ASN L 132 HIS M 132 HIS N 132 HIS N 134 ASN O 132 HIS O 134 ASN R 132 HIS S 132 HIS ** U 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 132 HIS V 23 ASN V 41 HIS V 132 HIS Z 132 HIS 0 24 HIS 2 132 HIS 7 132 HIS 8 132 HIS ** b 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS c 41 HIS d 24 HIS e 132 HIS g 41 HIS h 132 HIS i 132 HIS i 134 ASN k 132 HIS o 132 HIS ** p 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 132 HIS q 24 HIS r 132 HIS s 132 HIS t 132 HIS u 23 ASN u 41 HIS u 132 HIS Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5953 moved from start: 0.4661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 71640 Z= 0.321 Angle : 0.790 10.226 96780 Z= 0.412 Chirality : 0.052 0.283 11220 Planarity : 0.006 0.057 12480 Dihedral : 6.050 57.192 10089 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 12.28 Ramachandran Plot: Outliers : 0.57 % Allowed : 2.42 % Favored : 97.01 % Rotamer: Outliers : 4.69 % Allowed : 14.85 % Favored : 80.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.09), residues: 9120 helix: -1.29 (0.07), residues: 4440 sheet: -0.11 (0.13), residues: 1980 loop : -1.19 (0.11), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP h 137 HIS 0.007 0.002 HIS j 88 PHE 0.044 0.002 PHE V 15 TYR 0.011 0.001 TYR d 91 ARG 0.009 0.001 ARG T 21 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2282 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1944 time to evaluate : 5.739 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: A 36 ASP cc_start: 0.8301 (t0) cc_final: 0.7964 (t0) REVERT: A 95 GLU cc_start: 0.5678 (mt-10) cc_final: 0.5103 (mt-10) REVERT: A 106 GLU cc_start: 0.6695 (tt0) cc_final: 0.5962 (tp30) REVERT: A 149 LEU cc_start: 0.7293 (OUTLIER) cc_final: 0.7035 (tp) REVERT: B 46 GLU cc_start: 0.7617 (mp0) cc_final: 0.7361 (mp0) REVERT: C 8 LEU cc_start: 0.7192 (mt) cc_final: 0.6793 (mt) REVERT: C 146 MET cc_start: 0.7754 (OUTLIER) cc_final: 0.7190 (ttm) REVERT: C 149 LEU cc_start: 0.7937 (tp) cc_final: 0.7018 (tp) REVERT: D 47 ASP cc_start: 0.6408 (m-30) cc_final: 0.5585 (m-30) REVERT: E 1 MET cc_start: 0.4666 (ttp) cc_final: 0.4368 (ttp) REVERT: H 4 TYR cc_start: 0.5784 (m-10) cc_final: 0.4376 (m-10) REVERT: H 32 GLU cc_start: 0.5071 (mt-10) cc_final: 0.4759 (mt-10) REVERT: I 111 ILE cc_start: 0.5242 (mt) cc_final: 0.4980 (mt) REVERT: J 97 SER cc_start: 0.7247 (m) cc_final: 0.6384 (p) REVERT: K 46 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7664 (mm-30) REVERT: L 104 SER cc_start: 0.7285 (OUTLIER) cc_final: 0.6921 (p) REVERT: L 126 GLU cc_start: 0.7571 (mt-10) cc_final: 0.6884 (mp0) REVERT: L 138 GLU cc_start: 0.8350 (tp30) cc_final: 0.7749 (tt0) REVERT: N 1 MET cc_start: 0.3477 (tpp) cc_final: 0.3202 (tpp) REVERT: N 14 ARG cc_start: 0.7429 (ttm170) cc_final: 0.6890 (mtm-85) REVERT: N 116 ILE cc_start: 0.6686 (mt) cc_final: 0.6379 (mt) REVERT: O 1 MET cc_start: 0.3476 (tpp) cc_final: 0.3191 (tpp) REVERT: O 14 ARG cc_start: 0.7431 (ttm170) cc_final: 0.6892 (mtm-85) REVERT: O 116 ILE cc_start: 0.6688 (mt) cc_final: 0.6380 (mt) REVERT: P 46 GLU cc_start: 0.7615 (mp0) cc_final: 0.7358 (mp0) REVERT: Q 4 TYR cc_start: 0.5781 (m-10) cc_final: 0.4447 (m-10) REVERT: Q 32 GLU cc_start: 0.5071 (mt-10) cc_final: 0.4779 (mt-10) REVERT: R 46 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7659 (mm-30) REVERT: S 35 ILE cc_start: 0.7662 (mt) cc_final: 0.7433 (mt) REVERT: U 60 PRO cc_start: 0.8271 (Cg_exo) cc_final: 0.8000 (Cg_endo) REVERT: U 102 ASN cc_start: 0.7578 (t0) cc_final: 0.7290 (t0) REVERT: U 117 THR cc_start: 0.8440 (p) cc_final: 0.8121 (p) REVERT: V 98 LYS cc_start: 0.8179 (tptt) cc_final: 0.7973 (tptt) REVERT: V 104 SER cc_start: 0.7202 (OUTLIER) cc_final: 0.6827 (p) REVERT: V 126 GLU cc_start: 0.7568 (mt-10) cc_final: 0.6892 (mp0) REVERT: Y 4 TYR cc_start: 0.5835 (m-10) cc_final: 0.4489 (m-10) REVERT: Y 32 GLU cc_start: 0.5070 (mt-10) cc_final: 0.4771 (mt-10) REVERT: Z 35 ILE cc_start: 0.7663 (mt) cc_final: 0.7421 (mt) REVERT: 0 1 MET cc_start: 0.7700 (mtm) cc_final: 0.7461 (mtp) REVERT: 0 45 GLU cc_start: 0.7590 (pp20) cc_final: 0.7258 (pt0) REVERT: 0 59 ILE cc_start: 0.7320 (mt) cc_final: 0.6977 (mt) REVERT: 0 149 LEU cc_start: 0.6595 (tt) cc_final: 0.6357 (tt) REVERT: 4 1 MET cc_start: 0.4832 (ttp) cc_final: 0.4586 (ttp) REVERT: 6 36 ASP cc_start: 0.8296 (t0) cc_final: 0.7960 (t0) REVERT: 6 149 LEU cc_start: 0.7254 (OUTLIER) cc_final: 0.7005 (tp) REVERT: 7 46 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7661 (mm-30) REVERT: a 1 MET cc_start: 0.6479 (mtm) cc_final: 0.5981 (mtp) REVERT: a 111 ILE cc_start: 0.5251 (mt) cc_final: 0.5010 (mt) REVERT: b 58 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8165 (mt-10) REVERT: b 60 PRO cc_start: 0.8258 (Cg_exo) cc_final: 0.8014 (Cg_endo) REVERT: b 102 ASN cc_start: 0.7650 (t0) cc_final: 0.7377 (t0) REVERT: b 117 THR cc_start: 0.8433 (p) cc_final: 0.8115 (p) REVERT: b 145 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7667 (tm-30) REVERT: c 8 LEU cc_start: 0.7221 (mt) cc_final: 0.6813 (mt) REVERT: c 149 LEU cc_start: 0.7897 (tp) cc_final: 0.7235 (tp) REVERT: d 1 MET cc_start: 0.7699 (mtm) cc_final: 0.7458 (mtp) REVERT: d 45 GLU cc_start: 0.7585 (pp20) cc_final: 0.7245 (pt0) REVERT: d 59 ILE cc_start: 0.7322 (mt) cc_final: 0.6923 (mt) REVERT: d 149 LEU cc_start: 0.6679 (tt) cc_final: 0.6369 (tt) REVERT: f 36 ASP cc_start: 0.8299 (t0) cc_final: 0.7961 (t0) REVERT: f 149 LEU cc_start: 0.7257 (OUTLIER) cc_final: 0.7012 (tp) REVERT: g 8 LEU cc_start: 0.7194 (mt) cc_final: 0.6819 (mt) REVERT: g 146 MET cc_start: 0.7745 (OUTLIER) cc_final: 0.7188 (ttm) REVERT: g 149 LEU cc_start: 0.7939 (tp) cc_final: 0.7024 (tp) REVERT: h 47 ASP cc_start: 0.6419 (m-30) cc_final: 0.5582 (m-30) REVERT: i 1 MET cc_start: 0.3476 (tpp) cc_final: 0.3204 (tpp) REVERT: i 14 ARG cc_start: 0.7408 (ttm170) cc_final: 0.6872 (mtm-85) REVERT: i 116 ILE cc_start: 0.6679 (mt) cc_final: 0.6375 (mt) REVERT: j 46 GLU cc_start: 0.7610 (mp0) cc_final: 0.7352 (mp0) REVERT: k 47 ASP cc_start: 0.6418 (m-30) cc_final: 0.5581 (m-30) REVERT: l 1 MET cc_start: 0.4670 (ttp) cc_final: 0.4370 (ttp) REVERT: o 102 ASN cc_start: 0.6204 (t0) cc_final: 0.6000 (t0) REVERT: o 122 GLU cc_start: 0.8519 (tp30) cc_final: 0.8228 (tp30) REVERT: o 126 GLU cc_start: 0.5697 (mt-10) cc_final: 0.5251 (mt-10) REVERT: p 40 ARG cc_start: 0.7000 (ttp-110) cc_final: 0.6799 (ttp-110) REVERT: p 60 PRO cc_start: 0.8222 (Cg_exo) cc_final: 0.7959 (Cg_endo) REVERT: p 86 THR cc_start: 0.7682 (p) cc_final: 0.6611 (p) REVERT: p 102 ASN cc_start: 0.7623 (t0) cc_final: 0.7356 (t0) REVERT: p 117 THR cc_start: 0.8438 (p) cc_final: 0.8101 (p) REVERT: p 145 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7688 (tm-30) REVERT: q 1 MET cc_start: 0.7692 (mtm) cc_final: 0.7453 (mtp) REVERT: q 45 GLU cc_start: 0.7589 (pp20) cc_final: 0.7251 (pt0) REVERT: q 59 ILE cc_start: 0.7317 (mt) cc_final: 0.6937 (mt) REVERT: q 146 MET cc_start: 0.7740 (tpp) cc_final: 0.7535 (tpp) REVERT: q 149 LEU cc_start: 0.6681 (tt) cc_final: 0.6371 (tt) REVERT: s 102 ASN cc_start: 0.6208 (t0) cc_final: 0.6006 (t0) REVERT: s 122 GLU cc_start: 0.8516 (tp30) cc_final: 0.8230 (tp30) REVERT: s 126 GLU cc_start: 0.5704 (mt-10) cc_final: 0.5256 (mt-10) REVERT: t 35 ILE cc_start: 0.7666 (mt) cc_final: 0.7432 (mt) REVERT: u 40 ARG cc_start: 0.6733 (mtm110) cc_final: 0.6480 (mtm110) REVERT: u 104 SER cc_start: 0.7290 (OUTLIER) cc_final: 0.6919 (p) REVERT: u 126 GLU cc_start: 0.7567 (mt-10) cc_final: 0.6881 (mp0) REVERT: u 138 GLU cc_start: 0.8317 (tp30) cc_final: 0.7727 (tt0) REVERT: w 111 ILE cc_start: 0.5252 (mt) cc_final: 0.5006 (mt) outliers start: 338 outliers final: 180 residues processed: 2127 average time/residue: 0.7096 time to fit residues: 2521.2761 Evaluate side-chains 1802 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 1614 time to evaluate : 5.792 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 LEU Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 76 ILE Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 146 MET Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 90 ASP Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain G residue 53 VAL Chi-restraints excluded: chain G residue 88 HIS Chi-restraints excluded: chain G residue 116 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 76 ILE Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 107 LEU Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 144 ILE Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 88 HIS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain O residue 48 ILE Chi-restraints excluded: chain P residue 53 VAL Chi-restraints excluded: chain P residue 82 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 76 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 107 LEU Chi-restraints excluded: chain S residue 134 ASN Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 61 VAL Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 117 THR Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Z residue 3 ILE Chi-restraints excluded: chain Z residue 107 LEU Chi-restraints excluded: chain Z residue 134 ASN Chi-restraints excluded: chain 0 residue 41 HIS Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 61 VAL Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 115 VAL Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 56 SER Chi-restraints excluded: chain 1 residue 75 VAL Chi-restraints excluded: chain 1 residue 81 LEU Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 134 ASN Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 2 residue 134 ASN Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 2 residue 153 LEU Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 56 SER Chi-restraints excluded: chain 3 residue 75 VAL Chi-restraints excluded: chain 3 residue 81 LEU Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 134 ASN Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain 4 residue 149 LEU Chi-restraints excluded: chain 5 residue 49 THR Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 8 LEU Chi-restraints excluded: chain 6 residue 134 ASN Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 8 residue 53 VAL Chi-restraints excluded: chain 8 residue 88 HIS Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 18 VAL Chi-restraints excluded: chain 9 residue 51 VAL Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 117 THR Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 82 ILE Chi-restraints excluded: chain c residue 116 ILE Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 61 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain e residue 134 ASN Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain e residue 153 LEU Chi-restraints excluded: chain f residue 8 LEU Chi-restraints excluded: chain f residue 134 ASN Chi-restraints excluded: chain f residue 149 LEU Chi-restraints excluded: chain g residue 76 ILE Chi-restraints excluded: chain g residue 82 ILE Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 146 MET Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 90 ASP Chi-restraints excluded: chain h residue 115 VAL Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain j residue 53 VAL Chi-restraints excluded: chain j residue 82 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain l residue 149 LEU Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 75 VAL Chi-restraints excluded: chain n residue 81 LEU Chi-restraints excluded: chain n residue 86 THR Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 134 ASN Chi-restraints excluded: chain n residue 152 SER Chi-restraints excluded: chain o residue 30 LEU Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 107 LEU Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain o residue 144 ILE Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain q residue 41 HIS Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 61 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 115 VAL Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain r residue 134 ASN Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain r residue 153 LEU Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 107 LEU Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain s residue 144 ILE Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 107 LEU Chi-restraints excluded: chain t residue 134 ASN Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain v residue 18 VAL Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 117 THR Chi-restraints excluded: chain w residue 51 VAL Chi-restraints excluded: chain w residue 141 LEU Chi-restraints excluded: chain x residue 149 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 10.0000 chunk 253 optimal weight: 9.9990 chunk 680 optimal weight: 10.0000 chunk 556 optimal weight: 1.9990 chunk 225 optimal weight: 10.0000 chunk 818 optimal weight: 4.9990 chunk 884 optimal weight: 3.9990 chunk 729 optimal weight: 10.0000 chunk 811 optimal weight: 7.9990 chunk 279 optimal weight: 2.9990 chunk 656 optimal weight: 6.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 132 HIS ** A 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 148 ASN D 148 ASN E 134 ASN ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 41 HIS H 148 ASN L 41 HIS ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 41 HIS Q 148 ASN S 134 ASN V 41 HIS ** X 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 134 ASN Y 41 HIS Y 148 ASN Z 134 ASN 0 24 HIS ** 0 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 23 ASN ** 1 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 24 HIS 2 41 HIS 2 134 ASN ** 3 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 134 ASN ** 5 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 132 HIS ** 6 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 134 ASN c 148 ASN d 24 HIS e 24 HIS e 41 HIS e 134 ASN ** f 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 132 HIS ** f 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 148 ASN h 148 ASN k 148 ASN l 134 ASN ** m 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 24 HIS r 24 HIS r 41 HIS r 134 ASN t 134 ASN u 41 HIS ** v 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 134 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7803 moved from start: 1.0661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.110 71640 Z= 0.481 Angle : 1.019 17.479 96780 Z= 0.530 Chirality : 0.062 0.476 11220 Planarity : 0.008 0.099 12480 Dihedral : 6.248 50.090 9996 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 15.46 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.97 % Favored : 95.00 % Rotamer: Outliers : 7.14 % Allowed : 17.81 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -1.36 (0.09), residues: 9120 helix: -0.81 (0.08), residues: 4440 sheet: -0.56 (0.12), residues: 1980 loop : -0.90 (0.11), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.004 TRP e 57 HIS 0.009 0.002 HIS 7 88 PHE 0.041 0.004 PHE x 15 TYR 0.035 0.004 TYR Q 4 ARG 0.018 0.001 ARG 6 68 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2942 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 514 poor density : 2428 time to evaluate : 6.069 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: A 36 ASP cc_start: 0.8636 (t0) cc_final: 0.8318 (t0) REVERT: A 40 ARG cc_start: 0.9081 (mtm110) cc_final: 0.8820 (mtm180) REVERT: A 46 GLU cc_start: 0.8334 (mm-30) cc_final: 0.8046 (mp0) REVERT: A 95 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7169 (mt-10) REVERT: A 106 GLU cc_start: 0.7686 (tt0) cc_final: 0.6852 (tp30) REVERT: A 146 MET cc_start: 0.8576 (mtp) cc_final: 0.8286 (mtm) REVERT: C 7 LYS cc_start: 0.8962 (mtmm) cc_final: 0.8659 (mmmt) REVERT: C 58 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7727 (mt-10) REVERT: C 126 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8109 (mp0) REVERT: C 135 LYS cc_start: 0.8753 (ttmt) cc_final: 0.8149 (tptt) REVERT: C 144 ILE cc_start: 0.8939 (OUTLIER) cc_final: 0.8736 (mt) REVERT: D 14 ARG cc_start: 0.7734 (mtm180) cc_final: 0.7398 (mtm-85) REVERT: D 58 GLU cc_start: 0.6955 (OUTLIER) cc_final: 0.6749 (mt-10) REVERT: D 65 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8692 (mp0) REVERT: D 117 THR cc_start: 0.8784 (OUTLIER) cc_final: 0.8375 (t) REVERT: G 23 ASN cc_start: 0.8572 (m-40) cc_final: 0.8331 (m110) REVERT: G 24 HIS cc_start: 0.8173 (t70) cc_final: 0.7741 (t70) REVERT: G 58 GLU cc_start: 0.7434 (mp0) cc_final: 0.7027 (mp0) REVERT: G 80 VAL cc_start: 0.8675 (p) cc_final: 0.8314 (p) REVERT: H 46 GLU cc_start: 0.7814 (mp0) cc_final: 0.7403 (mp0) REVERT: H 75 VAL cc_start: 0.8712 (t) cc_final: 0.8421 (t) REVERT: J 5 GLU cc_start: 0.8699 (pm20) cc_final: 0.7774 (pt0) REVERT: J 32 GLU cc_start: 0.9027 (tp30) cc_final: 0.8280 (tm-30) REVERT: J 47 ASP cc_start: 0.6898 (m-30) cc_final: 0.6683 (p0) REVERT: J 65 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7261 (mm-30) REVERT: J 134 ASN cc_start: 0.8934 (OUTLIER) cc_final: 0.8543 (p0) REVERT: K 1 MET cc_start: 0.5968 (tmm) cc_final: 0.5491 (tmm) REVERT: K 13 LEU cc_start: 0.7332 (mt) cc_final: 0.6787 (mp) REVERT: K 46 GLU cc_start: 0.8273 (mm-30) cc_final: 0.7774 (mp0) REVERT: K 106 GLU cc_start: 0.7538 (tt0) cc_final: 0.7256 (tp30) REVERT: K 145 GLU cc_start: 0.7852 (tt0) cc_final: 0.7610 (tt0) REVERT: L 37 CYS cc_start: 0.9004 (t) cc_final: 0.8256 (t) REVERT: L 73 ASP cc_start: 0.9079 (m-30) cc_final: 0.8862 (m-30) REVERT: L 126 GLU cc_start: 0.8429 (mt-10) cc_final: 0.7574 (mp0) REVERT: L 138 GLU cc_start: 0.8957 (tp30) cc_final: 0.8218 (tt0) REVERT: L 148 ASN cc_start: 0.9276 (t0) cc_final: 0.8929 (m-40) REVERT: L 150 PHE cc_start: 0.8135 (OUTLIER) cc_final: 0.6443 (t80) REVERT: M 23 ASN cc_start: 0.8599 (m-40) cc_final: 0.8336 (m110) REVERT: M 24 HIS cc_start: 0.8248 (t70) cc_final: 0.7843 (t70) REVERT: M 80 VAL cc_start: 0.8667 (p) cc_final: 0.8335 (p) REVERT: N 14 ARG cc_start: 0.7659 (ttm170) cc_final: 0.7365 (mtm-85) REVERT: N 90 ASP cc_start: 0.5335 (m-30) cc_final: 0.4967 (t0) REVERT: O 14 ARG cc_start: 0.7660 (ttm170) cc_final: 0.7366 (mtm-85) REVERT: O 90 ASP cc_start: 0.5332 (m-30) cc_final: 0.4969 (t0) REVERT: Q 46 GLU cc_start: 0.7828 (mp0) cc_final: 0.7393 (mp0) REVERT: Q 75 VAL cc_start: 0.8707 (t) cc_final: 0.8415 (t) REVERT: R 13 LEU cc_start: 0.7329 (mt) cc_final: 0.6785 (mp) REVERT: R 46 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7779 (mp0) REVERT: R 106 GLU cc_start: 0.7538 (tt0) cc_final: 0.7252 (tp30) REVERT: S 2 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7760 (tt0) REVERT: S 4 TYR cc_start: 0.8198 (OUTLIER) cc_final: 0.7861 (m-10) REVERT: S 5 GLU cc_start: 0.8452 (pm20) cc_final: 0.7944 (pt0) REVERT: S 75 VAL cc_start: 0.9097 (t) cc_final: 0.8787 (p) REVERT: S 81 LEU cc_start: 0.8594 (mp) cc_final: 0.8211 (mt) REVERT: S 126 GLU cc_start: 0.8438 (mm-30) cc_final: 0.8149 (mm-30) REVERT: T 15 PHE cc_start: 0.8875 (m-80) cc_final: 0.8604 (m-80) REVERT: T 32 GLU cc_start: 0.8725 (tp30) cc_final: 0.8340 (mm-30) REVERT: T 40 ARG cc_start: 0.8723 (mtm110) cc_final: 0.7982 (mtp-110) REVERT: T 57 TRP cc_start: 0.8702 (OUTLIER) cc_final: 0.7150 (t-100) REVERT: T 73 ASP cc_start: 0.7960 (m-30) cc_final: 0.7524 (m-30) REVERT: T 98 LYS cc_start: 0.9269 (OUTLIER) cc_final: 0.8937 (tppp) REVERT: T 135 LYS cc_start: 0.8855 (ttmm) cc_final: 0.8602 (mmtt) REVERT: T 137 TRP cc_start: 0.8229 (t60) cc_final: 0.7757 (t60) REVERT: U 4 TYR cc_start: 0.8977 (m-80) cc_final: 0.8708 (m-10) REVERT: U 23 ASN cc_start: 0.9224 (m-40) cc_final: 0.8961 (m110) REVERT: U 49 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8215 (p) REVERT: U 95 GLU cc_start: 0.8823 (mm-30) cc_final: 0.8436 (mm-30) REVERT: U 97 SER cc_start: 0.9540 (t) cc_final: 0.9270 (p) REVERT: U 98 LYS cc_start: 0.9055 (tppp) cc_final: 0.8661 (tppp) REVERT: U 111 ILE cc_start: 0.9256 (mt) cc_final: 0.9011 (mm) REVERT: U 126 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8467 (mt-10) REVERT: U 135 LYS cc_start: 0.8877 (tppt) cc_final: 0.8505 (mttt) REVERT: U 137 TRP cc_start: 0.8975 (t60) cc_final: 0.8595 (t60) REVERT: U 138 GLU cc_start: 0.8921 (tp30) cc_final: 0.8480 (tt0) REVERT: V 37 CYS cc_start: 0.9031 (t) cc_final: 0.8293 (t) REVERT: V 73 ASP cc_start: 0.9049 (m-30) cc_final: 0.8814 (m-30) REVERT: V 106 GLU cc_start: 0.8585 (tp30) cc_final: 0.8360 (tt0) REVERT: V 126 GLU cc_start: 0.8419 (mt-10) cc_final: 0.7569 (mp0) REVERT: V 138 GLU cc_start: 0.8887 (tp30) cc_final: 0.8142 (tt0) REVERT: V 150 PHE cc_start: 0.8281 (OUTLIER) cc_final: 0.6760 (t80) REVERT: W 15 PHE cc_start: 0.8918 (m-80) cc_final: 0.8639 (m-80) REVERT: W 32 GLU cc_start: 0.8687 (tp30) cc_final: 0.8287 (mm-30) REVERT: W 40 ARG cc_start: 0.8721 (mtm110) cc_final: 0.7973 (mtp-110) REVERT: W 73 ASP cc_start: 0.7954 (m-30) cc_final: 0.7516 (m-30) REVERT: W 95 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8452 (mm-30) REVERT: W 98 LYS cc_start: 0.9282 (OUTLIER) cc_final: 0.8994 (tppp) REVERT: W 135 LYS cc_start: 0.8856 (ttmm) cc_final: 0.8603 (mmtt) REVERT: W 137 TRP cc_start: 0.8219 (t60) cc_final: 0.7764 (t60) REVERT: W 150 PHE cc_start: 0.7059 (OUTLIER) cc_final: 0.6699 (t80) REVERT: X 104 SER cc_start: 0.7319 (m) cc_final: 0.7039 (p) REVERT: X 111 ILE cc_start: 0.8080 (mt) cc_final: 0.7863 (mt) REVERT: Y 46 GLU cc_start: 0.7811 (mp0) cc_final: 0.7399 (mp0) REVERT: Y 75 VAL cc_start: 0.8714 (t) cc_final: 0.8429 (t) REVERT: Z 2 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7766 (tt0) REVERT: Z 4 TYR cc_start: 0.8195 (OUTLIER) cc_final: 0.7861 (m-10) REVERT: Z 5 GLU cc_start: 0.8446 (pm20) cc_final: 0.7943 (pt0) REVERT: Z 75 VAL cc_start: 0.9091 (t) cc_final: 0.8787 (p) REVERT: Z 81 LEU cc_start: 0.8603 (mp) cc_final: 0.8219 (mt) REVERT: Z 126 GLU cc_start: 0.8428 (mm-30) cc_final: 0.8150 (mm-30) REVERT: 0 15 PHE cc_start: 0.9601 (m-80) cc_final: 0.9345 (m-80) REVERT: 0 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8281 (tp30) REVERT: 0 45 GLU cc_start: 0.8277 (pp20) cc_final: 0.7618 (pp20) REVERT: 0 59 ILE cc_start: 0.8998 (mt) cc_final: 0.8779 (mt) REVERT: 0 72 ILE cc_start: 0.8328 (OUTLIER) cc_final: 0.8114 (mp) REVERT: 0 91 TYR cc_start: 0.8810 (m-80) cc_final: 0.8396 (m-10) REVERT: 0 98 LYS cc_start: 0.9126 (tppp) cc_final: 0.8903 (tppp) REVERT: 0 150 PHE cc_start: 0.8404 (OUTLIER) cc_final: 0.7818 (t80) REVERT: 1 5 GLU cc_start: 0.7916 (mp0) cc_final: 0.7595 (mp0) REVERT: 1 32 GLU cc_start: 0.8284 (tp30) cc_final: 0.7853 (tp30) REVERT: 1 69 LYS cc_start: 0.9239 (mttp) cc_final: 0.9013 (mtmm) REVERT: 2 36 ASP cc_start: 0.8141 (t70) cc_final: 0.7391 (t0) REVERT: 2 81 LEU cc_start: 0.9118 (mt) cc_final: 0.8763 (mt) REVERT: 2 154 ARG cc_start: 0.7117 (mmm-85) cc_final: 0.6623 (mmm-85) REVERT: 3 5 GLU cc_start: 0.8034 (pt0) cc_final: 0.7788 (mt-10) REVERT: 3 32 GLU cc_start: 0.8116 (tp30) cc_final: 0.7547 (mm-30) REVERT: 3 47 ASP cc_start: 0.7755 (p0) cc_final: 0.7467 (p0) REVERT: 3 69 LYS cc_start: 0.9232 (mttp) cc_final: 0.9010 (mtmm) REVERT: 6 4 TYR cc_start: 0.8210 (OUTLIER) cc_final: 0.7890 (m-10) REVERT: 6 36 ASP cc_start: 0.8627 (t0) cc_final: 0.8343 (t0) REVERT: 6 46 GLU cc_start: 0.8190 (mp0) cc_final: 0.7880 (mp0) REVERT: 6 95 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7152 (mt-10) REVERT: 6 106 GLU cc_start: 0.7700 (tt0) cc_final: 0.6871 (tp30) REVERT: 6 146 MET cc_start: 0.8580 (mtp) cc_final: 0.8267 (mtt) REVERT: 7 13 LEU cc_start: 0.7318 (mt) cc_final: 0.6787 (mp) REVERT: 7 46 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7773 (mp0) REVERT: 7 106 GLU cc_start: 0.7543 (tt0) cc_final: 0.7261 (tp30) REVERT: 8 23 ASN cc_start: 0.8594 (m-40) cc_final: 0.8316 (m110) REVERT: 8 24 HIS cc_start: 0.8186 (t70) cc_final: 0.7712 (t70) REVERT: 8 58 GLU cc_start: 0.7429 (mp0) cc_final: 0.7011 (mp0) REVERT: 8 80 VAL cc_start: 0.8670 (p) cc_final: 0.8326 (p) REVERT: 9 104 SER cc_start: 0.7322 (m) cc_final: 0.7015 (p) REVERT: 9 111 ILE cc_start: 0.8075 (mt) cc_final: 0.7854 (mt) REVERT: b 23 ASN cc_start: 0.9214 (m-40) cc_final: 0.8934 (m110) REVERT: b 49 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8230 (p) REVERT: b 111 ILE cc_start: 0.9242 (mt) cc_final: 0.9003 (mm) REVERT: b 126 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8483 (mt-10) REVERT: b 135 LYS cc_start: 0.8872 (tppt) cc_final: 0.8508 (mttt) REVERT: b 137 TRP cc_start: 0.8957 (t60) cc_final: 0.8479 (t60) REVERT: b 138 GLU cc_start: 0.8879 (tp30) cc_final: 0.8376 (tt0) REVERT: b 146 MET cc_start: 0.8961 (tpp) cc_final: 0.8600 (tpp) REVERT: b 150 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.8079 (m-80) REVERT: c 58 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7747 (mt-10) REVERT: c 126 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8112 (mp0) REVERT: c 135 LYS cc_start: 0.8734 (ttmt) cc_final: 0.8161 (tptt) REVERT: d 3 ILE cc_start: 0.8904 (mt) cc_final: 0.8650 (mt) REVERT: d 15 PHE cc_start: 0.9604 (m-80) cc_final: 0.9313 (m-80) REVERT: d 20 SER cc_start: 0.9271 (p) cc_final: 0.9038 (p) REVERT: d 32 GLU cc_start: 0.8777 (tp30) cc_final: 0.8301 (tp30) REVERT: d 45 GLU cc_start: 0.8293 (pp20) cc_final: 0.7608 (pp20) REVERT: d 72 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.8128 (mp) REVERT: d 91 TYR cc_start: 0.8811 (m-80) cc_final: 0.8381 (m-80) REVERT: d 134 ASN cc_start: 0.7261 (OUTLIER) cc_final: 0.6858 (p0) REVERT: d 150 PHE cc_start: 0.7914 (OUTLIER) cc_final: 0.6853 (t80) REVERT: e 36 ASP cc_start: 0.8143 (t70) cc_final: 0.7385 (t0) REVERT: e 154 ARG cc_start: 0.7117 (mmm-85) cc_final: 0.6625 (mmm-85) REVERT: f 4 TYR cc_start: 0.8207 (OUTLIER) cc_final: 0.7904 (m-10) REVERT: f 29 ARG cc_start: 0.7988 (mmm-85) cc_final: 0.7568 (mmm160) REVERT: f 36 ASP cc_start: 0.8628 (t0) cc_final: 0.8302 (t0) REVERT: f 40 ARG cc_start: 0.9078 (mtm110) cc_final: 0.8829 (mtm180) REVERT: f 46 GLU cc_start: 0.8338 (mm-30) cc_final: 0.8046 (mp0) REVERT: f 106 GLU cc_start: 0.7710 (tt0) cc_final: 0.6883 (tp30) REVERT: f 146 MET cc_start: 0.8585 (mtp) cc_final: 0.8278 (mtt) REVERT: g 7 LYS cc_start: 0.8955 (mtmm) cc_final: 0.8649 (mmmt) REVERT: g 126 GLU cc_start: 0.8404 (mt-10) cc_final: 0.8126 (mp0) REVERT: g 135 LYS cc_start: 0.8748 (ttmt) cc_final: 0.8145 (tptt) REVERT: h 14 ARG cc_start: 0.7779 (mtm180) cc_final: 0.7425 (mtm-85) REVERT: h 58 GLU cc_start: 0.6924 (OUTLIER) cc_final: 0.6719 (mt-10) REVERT: h 65 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8686 (mp0) REVERT: h 117 THR cc_start: 0.8784 (OUTLIER) cc_final: 0.8364 (t) REVERT: i 14 ARG cc_start: 0.7737 (ttm170) cc_final: 0.7329 (mtm-85) REVERT: i 45 GLU cc_start: 0.8359 (tm-30) cc_final: 0.8134 (tm-30) REVERT: i 90 ASP cc_start: 0.5336 (m-30) cc_final: 0.4964 (t0) REVERT: k 14 ARG cc_start: 0.7766 (mtm180) cc_final: 0.7415 (mtm-85) REVERT: k 58 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6713 (mt-10) REVERT: k 65 GLU cc_start: 0.8891 (mm-30) cc_final: 0.8686 (mp0) REVERT: k 117 THR cc_start: 0.8786 (OUTLIER) cc_final: 0.8376 (t) REVERT: n 5 GLU cc_start: 0.7919 (mp0) cc_final: 0.7592 (mp0) REVERT: n 32 GLU cc_start: 0.8286 (tp30) cc_final: 0.7853 (tp30) REVERT: n 69 LYS cc_start: 0.9243 (mttp) cc_final: 0.9016 (mtmm) REVERT: o 5 GLU cc_start: 0.8725 (pm20) cc_final: 0.8503 (pm20) REVERT: o 32 GLU cc_start: 0.9021 (tp30) cc_final: 0.8222 (tm-30) REVERT: o 47 ASP cc_start: 0.6877 (m-30) cc_final: 0.6633 (p0) REVERT: o 72 ILE cc_start: 0.8586 (mm) cc_final: 0.8367 (mm) REVERT: o 102 ASN cc_start: 0.7812 (t0) cc_final: 0.7586 (t0) REVERT: o 126 GLU cc_start: 0.7402 (mt-10) cc_final: 0.7169 (mt-10) REVERT: o 134 ASN cc_start: 0.8922 (OUTLIER) cc_final: 0.8527 (p0) REVERT: p 4 TYR cc_start: 0.8989 (m-80) cc_final: 0.8693 (m-10) REVERT: p 23 ASN cc_start: 0.9202 (m-40) cc_final: 0.8942 (m110) REVERT: p 95 GLU cc_start: 0.8899 (mm-30) cc_final: 0.7960 (mm-30) REVERT: p 97 SER cc_start: 0.9416 (t) cc_final: 0.8863 (t) REVERT: p 98 LYS cc_start: 0.9014 (tppp) cc_final: 0.8721 (tppp) REVERT: p 111 ILE cc_start: 0.9129 (mt) cc_final: 0.8883 (mm) REVERT: p 126 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8228 (mt-10) REVERT: p 135 LYS cc_start: 0.8899 (tppt) cc_final: 0.8547 (mttt) REVERT: p 137 TRP cc_start: 0.8946 (t60) cc_final: 0.8449 (t60) REVERT: p 138 GLU cc_start: 0.8921 (tp30) cc_final: 0.8421 (tt0) REVERT: q 3 ILE cc_start: 0.8900 (mt) cc_final: 0.8652 (mt) REVERT: q 15 PHE cc_start: 0.9641 (m-80) cc_final: 0.9405 (m-80) REVERT: q 32 GLU cc_start: 0.8768 (tp30) cc_final: 0.8302 (tp30) REVERT: q 45 GLU cc_start: 0.8294 (pp20) cc_final: 0.7626 (pp20) REVERT: q 59 ILE cc_start: 0.9006 (mt) cc_final: 0.8779 (mt) REVERT: q 91 TYR cc_start: 0.8798 (m-80) cc_final: 0.8386 (m-80) REVERT: q 134 ASN cc_start: 0.7285 (OUTLIER) cc_final: 0.6856 (p0) REVERT: q 150 PHE cc_start: 0.7884 (OUTLIER) cc_final: 0.6906 (t80) REVERT: r 36 ASP cc_start: 0.8088 (t70) cc_final: 0.7356 (t0) REVERT: r 154 ARG cc_start: 0.7146 (mmm-85) cc_final: 0.6654 (mmm-85) REVERT: s 5 GLU cc_start: 0.8731 (pm20) cc_final: 0.8507 (pm20) REVERT: s 32 GLU cc_start: 0.9030 (tp30) cc_final: 0.8228 (tm-30) REVERT: s 47 ASP cc_start: 0.6874 (m-30) cc_final: 0.6639 (p0) REVERT: s 72 ILE cc_start: 0.8588 (mm) cc_final: 0.8366 (mm) REVERT: s 102 ASN cc_start: 0.7826 (t0) cc_final: 0.7600 (t0) REVERT: s 126 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7142 (mt-10) REVERT: s 134 ASN cc_start: 0.8924 (OUTLIER) cc_final: 0.8514 (p0) REVERT: t 2 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7766 (tt0) REVERT: t 4 TYR cc_start: 0.8193 (OUTLIER) cc_final: 0.7850 (m-10) REVERT: t 5 GLU cc_start: 0.8445 (pm20) cc_final: 0.7942 (pt0) REVERT: t 75 VAL cc_start: 0.9013 (t) cc_final: 0.8748 (p) REVERT: t 81 LEU cc_start: 0.8595 (mp) cc_final: 0.8225 (mt) REVERT: t 95 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7986 (mm-30) REVERT: t 126 GLU cc_start: 0.8433 (mm-30) cc_final: 0.8139 (mm-30) REVERT: u 37 CYS cc_start: 0.9047 (t) cc_final: 0.8410 (t) REVERT: u 73 ASP cc_start: 0.9070 (m-30) cc_final: 0.8859 (m-30) REVERT: u 95 GLU cc_start: 0.7927 (mm-30) cc_final: 0.7385 (mm-30) REVERT: u 106 GLU cc_start: 0.8602 (tp30) cc_final: 0.8337 (tt0) REVERT: u 126 GLU cc_start: 0.8425 (mt-10) cc_final: 0.7567 (mp0) REVERT: u 138 GLU cc_start: 0.8942 (tp30) cc_final: 0.8223 (tt0) REVERT: u 148 ASN cc_start: 0.9288 (t0) cc_final: 0.8919 (m-40) REVERT: u 150 PHE cc_start: 0.8125 (OUTLIER) cc_final: 0.6438 (t80) REVERT: v 104 SER cc_start: 0.7337 (m) cc_final: 0.7051 (p) REVERT: v 111 ILE cc_start: 0.8080 (mt) cc_final: 0.7865 (mt) REVERT: x 15 PHE cc_start: 0.8921 (m-80) cc_final: 0.8639 (m-80) REVERT: x 20 SER cc_start: 0.9675 (p) cc_final: 0.9438 (m) REVERT: x 32 GLU cc_start: 0.8686 (tp30) cc_final: 0.8293 (mm-30) REVERT: x 40 ARG cc_start: 0.8729 (mtm110) cc_final: 0.7979 (mtp-110) REVERT: x 73 ASP cc_start: 0.7950 (m-30) cc_final: 0.7514 (m-30) REVERT: x 98 LYS cc_start: 0.9275 (OUTLIER) cc_final: 0.8933 (tppp) REVERT: x 135 LYS cc_start: 0.8843 (ttmm) cc_final: 0.8597 (mmtt) REVERT: x 137 TRP cc_start: 0.8242 (t60) cc_final: 0.7836 (t60) REVERT: x 150 PHE cc_start: 0.6972 (OUTLIER) cc_final: 0.6488 (t80) outliers start: 514 outliers final: 164 residues processed: 2720 average time/residue: 0.6918 time to fit residues: 3155.4385 Evaluate side-chains 2023 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1823 time to evaluate : 5.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 144 ILE Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 58 GLU Chi-restraints excluded: chain D residue 117 THR Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 88 HIS Chi-restraints excluded: chain G residue 109 LYS Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 88 HIS Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 121 LEU Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 17 ILE Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 117 THR Chi-restraints excluded: chain O residue 17 ILE Chi-restraints excluded: chain O residue 48 ILE Chi-restraints excluded: chain O residue 117 THR Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain S residue 4 TYR Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 80 VAL Chi-restraints excluded: chain T residue 92 ILE Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 98 LYS Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 132 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 92 ILE Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 125 ILE Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 80 VAL Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 98 LYS Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 132 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 150 PHE Chi-restraints excluded: chain X residue 58 GLU Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain X residue 138 GLU Chi-restraints excluded: chain Z residue 4 TYR Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 115 VAL Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 75 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 30 LEU Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 75 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 5 residue 81 LEU Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 4 TYR Chi-restraints excluded: chain 6 residue 20 SER Chi-restraints excluded: chain 6 residue 53 VAL Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 27 VAL Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 88 HIS Chi-restraints excluded: chain 8 residue 109 LYS Chi-restraints excluded: chain 8 residue 121 LEU Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 58 GLU Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain 9 residue 138 GLU Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 150 PHE Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 134 ASN Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain e residue 30 LEU Chi-restraints excluded: chain e residue 51 VAL Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 4 TYR Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 53 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 58 GLU Chi-restraints excluded: chain h residue 117 THR Chi-restraints excluded: chain i residue 17 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 117 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 75 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 115 VAL Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 134 ASN Chi-restraints excluded: chain q residue 150 PHE Chi-restraints excluded: chain q residue 152 SER Chi-restraints excluded: chain r residue 30 LEU Chi-restraints excluded: chain r residue 104 SER Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 4 TYR Chi-restraints excluded: chain t residue 66 LEU Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 92 ILE Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain v residue 58 GLU Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain v residue 138 GLU Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 141 LEU Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 80 VAL Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 98 LYS Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 132 HIS Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 2.9990 chunk 615 optimal weight: 8.9990 chunk 424 optimal weight: 6.9990 chunk 90 optimal weight: 9.9990 chunk 390 optimal weight: 10.0000 chunk 549 optimal weight: 0.9990 chunk 821 optimal weight: 10.0000 chunk 869 optimal weight: 0.7980 chunk 429 optimal weight: 2.9990 chunk 778 optimal weight: 10.0000 chunk 234 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 148 ASN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 132 HIS H 148 ASN I 41 HIS L 23 ASN L 41 HIS ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 148 ASN S 23 ASN S 41 HIS V 23 ASN V 24 HIS Y 132 HIS Y 148 ASN Z 23 ASN Z 41 HIS ** 0 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 132 HIS 2 24 HIS 2 102 ASN ** 8 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 41 HIS e 24 HIS e 102 ASN ** h 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 ASN ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 ASN r 24 HIS t 23 ASN t 41 HIS u 23 ASN u 24 HIS w 41 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 moved from start: 1.1479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 71640 Z= 0.268 Angle : 0.678 8.388 96780 Z= 0.352 Chirality : 0.049 0.250 11220 Planarity : 0.005 0.079 12480 Dihedral : 5.160 55.459 9966 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 11.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 4.86 % Allowed : 23.46 % Favored : 71.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.09), residues: 9120 helix: 0.13 (0.08), residues: 4380 sheet: -0.42 (0.12), residues: 1980 loop : -0.64 (0.11), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP r 137 HIS 0.006 0.001 HIS B 41 PHE 0.023 0.002 PHE o 113 TYR 0.013 0.001 TYR 9 4 ARG 0.010 0.001 ARG B 44 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2474 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 2124 time to evaluate : 5.850 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: A 11 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7538 (tm-30) REVERT: A 24 HIS cc_start: 0.9330 (t70) cc_final: 0.9086 (t-90) REVERT: A 106 GLU cc_start: 0.7763 (tt0) cc_final: 0.7067 (tp30) REVERT: B 14 ARG cc_start: 0.8090 (mtm-85) cc_final: 0.7855 (mtm-85) REVERT: B 40 ARG cc_start: 0.8200 (mtm110) cc_final: 0.7743 (mtm180) REVERT: C 102 ASN cc_start: 0.8989 (t0) cc_final: 0.8649 (t0) REVERT: C 126 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8321 (mt-10) REVERT: C 135 LYS cc_start: 0.8996 (ttmt) cc_final: 0.8327 (tptt) REVERT: D 14 ARG cc_start: 0.7926 (mtm180) cc_final: 0.7665 (mtm-85) REVERT: D 46 GLU cc_start: 0.7600 (pm20) cc_final: 0.7192 (pm20) REVERT: D 90 ASP cc_start: 0.7075 (t0) cc_final: 0.6834 (t0) REVERT: D 117 THR cc_start: 0.8463 (m) cc_final: 0.8201 (m) REVERT: E 109 LYS cc_start: 0.8814 (tttm) cc_final: 0.8553 (ttmm) REVERT: F 54 PRO cc_start: 0.9186 (Cg_endo) cc_final: 0.8964 (Cg_exo) REVERT: F 73 ASP cc_start: 0.7764 (OUTLIER) cc_final: 0.7515 (m-30) REVERT: G 1 MET cc_start: 0.6683 (tmm) cc_final: 0.6260 (ttt) REVERT: G 15 PHE cc_start: 0.8442 (m-80) cc_final: 0.8168 (m-80) REVERT: G 24 HIS cc_start: 0.8100 (t70) cc_final: 0.7863 (t70) REVERT: G 58 GLU cc_start: 0.7903 (mp0) cc_final: 0.7164 (mp0) REVERT: G 80 VAL cc_start: 0.8657 (p) cc_final: 0.8326 (p) REVERT: G 98 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6762 (pttt) REVERT: H 24 HIS cc_start: 0.7922 (t70) cc_final: 0.7632 (t-90) REVERT: H 46 GLU cc_start: 0.7888 (mp0) cc_final: 0.7510 (mp0) REVERT: H 138 GLU cc_start: 0.8316 (mm-30) cc_final: 0.8101 (mm-30) REVERT: H 145 GLU cc_start: 0.6891 (mm-30) cc_final: 0.6621 (mm-30) REVERT: J 5 GLU cc_start: 0.8875 (pm20) cc_final: 0.8252 (pt0) REVERT: J 32 GLU cc_start: 0.8848 (tp30) cc_final: 0.8502 (tm-30) REVERT: J 36 ASP cc_start: 0.8395 (t70) cc_final: 0.7687 (t0) REVERT: J 38 ILE cc_start: 0.9405 (mm) cc_final: 0.9098 (tp) REVERT: J 134 ASN cc_start: 0.8917 (OUTLIER) cc_final: 0.8561 (p0) REVERT: K 36 ASP cc_start: 0.8326 (OUTLIER) cc_final: 0.8094 (t0) REVERT: K 59 ILE cc_start: 0.8896 (mm) cc_final: 0.8668 (mm) REVERT: K 106 GLU cc_start: 0.7837 (tt0) cc_final: 0.7419 (tp30) REVERT: L 37 CYS cc_start: 0.9109 (t) cc_final: 0.8327 (t) REVERT: L 104 SER cc_start: 0.8505 (m) cc_final: 0.7773 (p) REVERT: L 126 GLU cc_start: 0.8401 (mt-10) cc_final: 0.7640 (mp0) REVERT: L 138 GLU cc_start: 0.8924 (tp30) cc_final: 0.8198 (tt0) REVERT: L 150 PHE cc_start: 0.8080 (OUTLIER) cc_final: 0.6749 (t80) REVERT: M 24 HIS cc_start: 0.8210 (t70) cc_final: 0.7996 (t70) REVERT: M 80 VAL cc_start: 0.8682 (p) cc_final: 0.8311 (p) REVERT: M 98 LYS cc_start: 0.7270 (OUTLIER) cc_final: 0.6789 (pttt) REVERT: N 3 ILE cc_start: 0.8395 (mt) cc_final: 0.8165 (tt) REVERT: N 90 ASP cc_start: 0.5600 (m-30) cc_final: 0.5164 (t0) REVERT: O 3 ILE cc_start: 0.8393 (mt) cc_final: 0.8166 (tt) REVERT: O 90 ASP cc_start: 0.5607 (m-30) cc_final: 0.5171 (t0) REVERT: P 14 ARG cc_start: 0.8146 (mtm-85) cc_final: 0.7896 (mtm-85) REVERT: Q 24 HIS cc_start: 0.7949 (t70) cc_final: 0.7677 (t-90) REVERT: Q 46 GLU cc_start: 0.7887 (mp0) cc_final: 0.7489 (mp0) REVERT: Q 138 GLU cc_start: 0.8266 (mm-30) cc_final: 0.8011 (mm-30) REVERT: Q 145 GLU cc_start: 0.6858 (tp30) cc_final: 0.6574 (tp30) REVERT: R 59 ILE cc_start: 0.8900 (mm) cc_final: 0.8672 (mm) REVERT: R 106 GLU cc_start: 0.7828 (tt0) cc_final: 0.7424 (tp30) REVERT: S 5 GLU cc_start: 0.8620 (pm20) cc_final: 0.8136 (pt0) REVERT: S 23 ASN cc_start: 0.8908 (m-40) cc_final: 0.8708 (m110) REVERT: S 81 LEU cc_start: 0.8668 (mp) cc_final: 0.8216 (mt) REVERT: S 106 GLU cc_start: 0.8027 (tt0) cc_final: 0.7066 (tp30) REVERT: S 122 GLU cc_start: 0.8928 (tp30) cc_final: 0.8087 (tm-30) REVERT: S 126 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8140 (mm-30) REVERT: S 127 ARG cc_start: 0.8036 (mtt90) cc_final: 0.7635 (mpt90) REVERT: S 145 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8185 (tp30) REVERT: T 30 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.8012 (tt) REVERT: T 32 GLU cc_start: 0.8813 (tp30) cc_final: 0.8356 (mm-30) REVERT: T 57 TRP cc_start: 0.8891 (OUTLIER) cc_final: 0.7537 (t-100) REVERT: T 98 LYS cc_start: 0.9345 (ttmm) cc_final: 0.9062 (tppp) REVERT: T 123 GLN cc_start: 0.7842 (OUTLIER) cc_final: 0.7288 (pt0) REVERT: T 135 LYS cc_start: 0.9167 (ttmm) cc_final: 0.8932 (mmtt) REVERT: T 137 TRP cc_start: 0.8193 (t60) cc_final: 0.7733 (t60) REVERT: T 151 LYS cc_start: 0.8646 (mmtm) cc_final: 0.8430 (mmtp) REVERT: U 4 TYR cc_start: 0.8957 (m-80) cc_final: 0.8693 (m-10) REVERT: U 95 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8399 (mm-30) REVERT: U 98 LYS cc_start: 0.9096 (tppp) cc_final: 0.8803 (tppp) REVERT: U 111 ILE cc_start: 0.9314 (mt) cc_final: 0.9060 (mm) REVERT: U 122 GLU cc_start: 0.8862 (tp30) cc_final: 0.8550 (tp30) REVERT: V 37 CYS cc_start: 0.9131 (t) cc_final: 0.8366 (t) REVERT: V 104 SER cc_start: 0.8320 (m) cc_final: 0.7614 (p) REVERT: V 126 GLU cc_start: 0.8387 (mt-10) cc_final: 0.7635 (mp0) REVERT: V 138 GLU cc_start: 0.8900 (tp30) cc_final: 0.8182 (tt0) REVERT: V 148 ASN cc_start: 0.9297 (t0) cc_final: 0.9015 (m-40) REVERT: V 150 PHE cc_start: 0.8106 (OUTLIER) cc_final: 0.6871 (t80) REVERT: W 30 LEU cc_start: 0.8220 (OUTLIER) cc_final: 0.8013 (tt) REVERT: W 32 GLU cc_start: 0.8825 (tp30) cc_final: 0.8294 (mm-30) REVERT: W 98 LYS cc_start: 0.9360 (ttmm) cc_final: 0.9119 (tppp) REVERT: W 123 GLN cc_start: 0.7842 (OUTLIER) cc_final: 0.7284 (pt0) REVERT: W 135 LYS cc_start: 0.9176 (ttmm) cc_final: 0.8936 (mmtt) REVERT: W 137 TRP cc_start: 0.8199 (t60) cc_final: 0.7744 (t60) REVERT: W 150 PHE cc_start: 0.7757 (OUTLIER) cc_final: 0.6981 (t80) REVERT: W 151 LYS cc_start: 0.8621 (mmtm) cc_final: 0.8405 (mmtp) REVERT: X 73 ASP cc_start: 0.6770 (m-30) cc_final: 0.6504 (m-30) REVERT: X 95 GLU cc_start: 0.8952 (OUTLIER) cc_final: 0.8340 (mm-30) REVERT: X 104 SER cc_start: 0.7659 (m) cc_final: 0.7437 (p) REVERT: X 111 ILE cc_start: 0.8361 (mt) cc_final: 0.8114 (mt) REVERT: X 145 GLU cc_start: 0.7743 (tm-30) cc_final: 0.7517 (tm-30) REVERT: Y 24 HIS cc_start: 0.7915 (t70) cc_final: 0.7605 (t-90) REVERT: Y 46 GLU cc_start: 0.7887 (mp0) cc_final: 0.7509 (mp0) REVERT: Y 138 GLU cc_start: 0.8314 (mm-30) cc_final: 0.8104 (mm-30) REVERT: Z 5 GLU cc_start: 0.8626 (pm20) cc_final: 0.8129 (pt0) REVERT: Z 23 ASN cc_start: 0.8909 (m-40) cc_final: 0.8708 (m110) REVERT: Z 81 LEU cc_start: 0.8674 (mp) cc_final: 0.8215 (mt) REVERT: Z 106 GLU cc_start: 0.8027 (tt0) cc_final: 0.7061 (tp30) REVERT: Z 122 GLU cc_start: 0.8922 (tp30) cc_final: 0.8087 (tm-30) REVERT: Z 126 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8149 (mm-30) REVERT: Z 127 ARG cc_start: 0.8038 (mtt90) cc_final: 0.7609 (mpt90) REVERT: Z 145 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8170 (tp30) REVERT: 0 32 GLU cc_start: 0.8693 (tp30) cc_final: 0.8254 (tp30) REVERT: 0 98 LYS cc_start: 0.9298 (tppp) cc_final: 0.9083 (tppp) REVERT: 0 117 THR cc_start: 0.9264 (p) cc_final: 0.8974 (p) REVERT: 0 145 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8877 (tm-30) REVERT: 0 150 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7831 (t80) REVERT: 1 32 GLU cc_start: 0.8189 (tp30) cc_final: 0.7736 (tp30) REVERT: 1 40 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8069 (mtm180) REVERT: 1 69 LYS cc_start: 0.9345 (mttp) cc_final: 0.9121 (mtmm) REVERT: 1 90 ASP cc_start: 0.7676 (t0) cc_final: 0.7460 (t0) REVERT: 1 98 LYS cc_start: 0.9120 (tppp) cc_final: 0.8682 (tppt) REVERT: 1 126 GLU cc_start: 0.8190 (tp30) cc_final: 0.7748 (mt-10) REVERT: 2 36 ASP cc_start: 0.8171 (t70) cc_final: 0.7526 (t0) REVERT: 3 32 GLU cc_start: 0.8053 (tp30) cc_final: 0.7700 (tp30) REVERT: 3 47 ASP cc_start: 0.7588 (p0) cc_final: 0.7318 (p0) REVERT: 3 69 LYS cc_start: 0.9352 (mttp) cc_final: 0.8992 (mtmm) REVERT: 3 90 ASP cc_start: 0.7763 (t0) cc_final: 0.7554 (t0) REVERT: 3 146 MET cc_start: 0.8849 (tpt) cc_final: 0.8606 (tpt) REVERT: 5 54 PRO cc_start: 0.9182 (Cg_endo) cc_final: 0.8951 (Cg_exo) REVERT: 5 73 ASP cc_start: 0.7754 (OUTLIER) cc_final: 0.7500 (m-30) REVERT: 6 11 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7536 (tm-30) REVERT: 6 24 HIS cc_start: 0.9333 (t70) cc_final: 0.9093 (t-90) REVERT: 6 46 GLU cc_start: 0.8320 (mp0) cc_final: 0.7897 (mp0) REVERT: 6 106 GLU cc_start: 0.7772 (tt0) cc_final: 0.7048 (tp30) REVERT: 7 13 LEU cc_start: 0.7514 (mt) cc_final: 0.7312 (mt) REVERT: 7 59 ILE cc_start: 0.8901 (mm) cc_final: 0.8675 (mm) REVERT: 7 106 GLU cc_start: 0.7839 (tt0) cc_final: 0.7431 (tp30) REVERT: 8 24 HIS cc_start: 0.8135 (t70) cc_final: 0.7917 (t70) REVERT: 8 58 GLU cc_start: 0.7890 (mp0) cc_final: 0.7161 (mp0) REVERT: 8 80 VAL cc_start: 0.8694 (p) cc_final: 0.8330 (p) REVERT: 8 98 LYS cc_start: 0.7293 (OUTLIER) cc_final: 0.6764 (pttt) REVERT: 9 73 ASP cc_start: 0.6770 (m-30) cc_final: 0.6502 (m-30) REVERT: 9 95 GLU cc_start: 0.8951 (OUTLIER) cc_final: 0.8324 (mm-30) REVERT: 9 104 SER cc_start: 0.7644 (m) cc_final: 0.7426 (p) REVERT: 9 111 ILE cc_start: 0.8357 (mt) cc_final: 0.8114 (mt) REVERT: 9 145 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7523 (tm-30) REVERT: b 40 ARG cc_start: 0.8471 (ttp-110) cc_final: 0.8200 (ttp80) REVERT: b 111 ILE cc_start: 0.9336 (mt) cc_final: 0.9064 (mm) REVERT: b 122 GLU cc_start: 0.8857 (tp30) cc_final: 0.8561 (tp30) REVERT: b 137 TRP cc_start: 0.9095 (t60) cc_final: 0.8487 (t60) REVERT: b 138 GLU cc_start: 0.8892 (tp30) cc_final: 0.8677 (tp30) REVERT: c 7 LYS cc_start: 0.8908 (mtmm) cc_final: 0.8698 (mmmt) REVERT: c 102 ASN cc_start: 0.8999 (t0) cc_final: 0.8725 (t0) REVERT: c 126 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8319 (mt-10) REVERT: c 135 LYS cc_start: 0.8980 (ttmt) cc_final: 0.8345 (tptt) REVERT: c 145 GLU cc_start: 0.9178 (tm-30) cc_final: 0.8223 (tm-30) REVERT: d 1 MET cc_start: 0.8962 (OUTLIER) cc_final: 0.8683 (mtp) REVERT: d 3 ILE cc_start: 0.8807 (mt) cc_final: 0.8601 (mt) REVERT: d 32 GLU cc_start: 0.8692 (tp30) cc_final: 0.8273 (tp30) REVERT: e 36 ASP cc_start: 0.8166 (t70) cc_final: 0.7527 (t0) REVERT: f 11 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7575 (tm-30) REVERT: f 24 HIS cc_start: 0.9350 (t70) cc_final: 0.9116 (t-90) REVERT: f 106 GLU cc_start: 0.7776 (tt0) cc_final: 0.6980 (tp30) REVERT: g 102 ASN cc_start: 0.8756 (t0) cc_final: 0.8402 (t0) REVERT: g 126 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8323 (mt-10) REVERT: g 135 LYS cc_start: 0.8987 (ttmt) cc_final: 0.8305 (tptt) REVERT: h 14 ARG cc_start: 0.7893 (mtm180) cc_final: 0.7651 (mtm-85) REVERT: h 46 GLU cc_start: 0.8036 (pm20) cc_final: 0.7362 (pm20) REVERT: h 90 ASP cc_start: 0.7077 (t0) cc_final: 0.6835 (t0) REVERT: h 117 THR cc_start: 0.8462 (m) cc_final: 0.8204 (m) REVERT: i 90 ASP cc_start: 0.5614 (m-30) cc_final: 0.5166 (t0) REVERT: j 2 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6980 (tt0) REVERT: j 14 ARG cc_start: 0.8145 (mtm-85) cc_final: 0.7889 (mtm-85) REVERT: k 14 ARG cc_start: 0.7886 (mtm180) cc_final: 0.7640 (mtm-85) REVERT: k 46 GLU cc_start: 0.7983 (pm20) cc_final: 0.7650 (pm20) REVERT: k 90 ASP cc_start: 0.7074 (t0) cc_final: 0.6844 (t0) REVERT: k 117 THR cc_start: 0.8459 (m) cc_final: 0.8198 (m) REVERT: l 109 LYS cc_start: 0.8817 (tttm) cc_final: 0.8553 (ttmm) REVERT: m 73 ASP cc_start: 0.7750 (OUTLIER) cc_final: 0.7504 (m-30) REVERT: n 32 GLU cc_start: 0.8190 (tp30) cc_final: 0.7730 (tp30) REVERT: n 40 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8066 (mtm180) REVERT: n 69 LYS cc_start: 0.9348 (mttp) cc_final: 0.9126 (mtmm) REVERT: n 98 LYS cc_start: 0.9125 (tppp) cc_final: 0.8683 (tppt) REVERT: n 126 GLU cc_start: 0.8186 (tp30) cc_final: 0.7742 (mt-10) REVERT: o 5 GLU cc_start: 0.8774 (pm20) cc_final: 0.8062 (pt0) REVERT: o 32 GLU cc_start: 0.8799 (tp30) cc_final: 0.8359 (tm-30) REVERT: o 36 ASP cc_start: 0.8354 (t70) cc_final: 0.7636 (t0) REVERT: o 38 ILE cc_start: 0.9397 (mm) cc_final: 0.9086 (tp) REVERT: o 47 ASP cc_start: 0.7023 (m-30) cc_final: 0.6811 (p0) REVERT: o 80 VAL cc_start: 0.9278 (t) cc_final: 0.9058 (t) REVERT: o 97 SER cc_start: 0.8526 (OUTLIER) cc_final: 0.8139 (t) REVERT: o 102 ASN cc_start: 0.7851 (t0) cc_final: 0.7601 (t0) REVERT: o 134 ASN cc_start: 0.8921 (OUTLIER) cc_final: 0.8544 (p0) REVERT: p 95 GLU cc_start: 0.8603 (mm-30) cc_final: 0.7941 (mm-30) REVERT: p 97 SER cc_start: 0.9388 (t) cc_final: 0.8910 (p) REVERT: p 98 LYS cc_start: 0.9093 (tppp) cc_final: 0.8613 (tppp) REVERT: p 111 ILE cc_start: 0.9260 (mt) cc_final: 0.8971 (mm) REVERT: p 126 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8109 (mt-10) REVERT: q 32 GLU cc_start: 0.8630 (tp30) cc_final: 0.8105 (mm-30) REVERT: q 137 TRP cc_start: 0.8628 (t60) cc_final: 0.8424 (t60) REVERT: q 138 GLU cc_start: 0.8806 (tm-30) cc_final: 0.8591 (tm-30) REVERT: q 145 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8663 (tm-30) REVERT: r 36 ASP cc_start: 0.8183 (t70) cc_final: 0.7541 (t0) REVERT: r 138 GLU cc_start: 0.8733 (tp30) cc_final: 0.8418 (mm-30) REVERT: s 5 GLU cc_start: 0.8776 (pm20) cc_final: 0.8080 (pt0) REVERT: s 32 GLU cc_start: 0.8809 (tp30) cc_final: 0.8359 (tm-30) REVERT: s 36 ASP cc_start: 0.8475 (t70) cc_final: 0.7650 (t0) REVERT: s 38 ILE cc_start: 0.9396 (mm) cc_final: 0.9094 (tp) REVERT: s 47 ASP cc_start: 0.7026 (m-30) cc_final: 0.6814 (p0) REVERT: s 80 VAL cc_start: 0.9278 (t) cc_final: 0.9057 (t) REVERT: s 102 ASN cc_start: 0.7802 (t0) cc_final: 0.7507 (t0) REVERT: s 134 ASN cc_start: 0.8905 (OUTLIER) cc_final: 0.8548 (p0) REVERT: t 5 GLU cc_start: 0.8626 (pm20) cc_final: 0.8129 (pt0) REVERT: t 23 ASN cc_start: 0.8943 (m-40) cc_final: 0.8730 (m110) REVERT: t 81 LEU cc_start: 0.8689 (mp) cc_final: 0.8215 (mt) REVERT: t 106 GLU cc_start: 0.8049 (tt0) cc_final: 0.7067 (tp30) REVERT: t 122 GLU cc_start: 0.8945 (tp30) cc_final: 0.8096 (tm-30) REVERT: t 126 GLU cc_start: 0.8398 (mm-30) cc_final: 0.8108 (mm-30) REVERT: t 127 ARG cc_start: 0.7941 (mtt90) cc_final: 0.7496 (mpt90) REVERT: t 145 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8169 (tp30) REVERT: u 95 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7597 (mm-30) REVERT: u 104 SER cc_start: 0.8368 (m) cc_final: 0.7708 (p) REVERT: u 126 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7633 (mp0) REVERT: u 138 GLU cc_start: 0.8906 (tp30) cc_final: 0.8188 (tt0) REVERT: u 148 ASN cc_start: 0.9338 (t0) cc_final: 0.8986 (m-40) REVERT: u 150 PHE cc_start: 0.8086 (OUTLIER) cc_final: 0.6803 (t80) REVERT: v 73 ASP cc_start: 0.6777 (m-30) cc_final: 0.6508 (m-30) REVERT: v 95 GLU cc_start: 0.8956 (OUTLIER) cc_final: 0.8329 (mm-30) REVERT: v 104 SER cc_start: 0.7673 (m) cc_final: 0.7447 (p) REVERT: v 111 ILE cc_start: 0.8364 (mt) cc_final: 0.8122 (mt) REVERT: v 145 GLU cc_start: 0.7759 (tm-30) cc_final: 0.7532 (tm-30) REVERT: x 32 GLU cc_start: 0.8835 (tp30) cc_final: 0.8303 (mm-30) REVERT: x 98 LYS cc_start: 0.9249 (ttmm) cc_final: 0.8899 (tppp) REVERT: x 123 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.7295 (pt0) REVERT: x 135 LYS cc_start: 0.9205 (ttmm) cc_final: 0.8920 (mmtt) REVERT: x 150 PHE cc_start: 0.7758 (OUTLIER) cc_final: 0.7011 (t80) REVERT: x 151 LYS cc_start: 0.8630 (mmtm) cc_final: 0.8417 (mmtp) outliers start: 350 outliers final: 154 residues processed: 2314 average time/residue: 0.6716 time to fit residues: 2626.6692 Evaluate side-chains 2036 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1853 time to evaluate : 5.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain E residue 20 SER Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 88 HIS Chi-restraints excluded: chain G residue 98 LYS Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 5 GLU Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 117 THR Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 116 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain M residue 13 LEU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 88 HIS Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain N residue 8 LEU Chi-restraints excluded: chain N residue 20 SER Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 119 ASP Chi-restraints excluded: chain O residue 8 LEU Chi-restraints excluded: chain O residue 20 SER Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 119 ASP Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain S residue 35 ILE Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 116 ILE Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 144 ILE Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 30 LEU Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 150 PHE Chi-restraints excluded: chain X residue 2 GLU Chi-restraints excluded: chain X residue 95 GLU Chi-restraints excluded: chain X residue 138 GLU Chi-restraints excluded: chain Y residue 20 SER Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Z residue 35 ILE Chi-restraints excluded: chain 0 residue 31 VAL Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 130 THR Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 40 ARG Chi-restraints excluded: chain 1 residue 104 SER Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 86 THR Chi-restraints excluded: chain 6 residue 20 SER Chi-restraints excluded: chain 6 residue 107 LEU Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 81 LEU Chi-restraints excluded: chain 8 residue 13 LEU Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 88 HIS Chi-restraints excluded: chain 8 residue 98 LYS Chi-restraints excluded: chain 8 residue 117 THR Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 8 residue 152 SER Chi-restraints excluded: chain 9 residue 2 GLU Chi-restraints excluded: chain 9 residue 95 GLU Chi-restraints excluded: chain 9 residue 138 GLU Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain a residue 117 THR Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 27 VAL Chi-restraints excluded: chain b residue 50 LEU Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain i residue 8 LEU Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 119 ASP Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 95 GLU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 40 ARG Chi-restraints excluded: chain n residue 104 SER Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 30 LEU Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain q residue 152 SER Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain u residue 116 ILE Chi-restraints excluded: chain u residue 130 THR Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain v residue 95 GLU Chi-restraints excluded: chain v residue 138 GLU Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 117 THR Chi-restraints excluded: chain w residue 141 LEU Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 95 GLU Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 20.0000 chunk 493 optimal weight: 0.4980 chunk 12 optimal weight: 9.9990 chunk 647 optimal weight: 6.9990 chunk 358 optimal weight: 7.9990 chunk 742 optimal weight: 7.9990 chunk 601 optimal weight: 4.9990 chunk 1 optimal weight: 9.9990 chunk 444 optimal weight: 9.9990 chunk 780 optimal weight: 10.0000 chunk 219 optimal weight: 6.9990 overall best weight: 5.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 41 HIS D 24 HIS D 41 HIS D 88 HIS H 134 ASN K 88 HIS L 24 HIS L 41 HIS L 148 ASN N 148 ASN O 148 ASN Q 134 ASN R 88 HIS X 41 HIS Y 134 ASN ** 1 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 132 HIS 6 148 ASN 7 88 HIS 9 41 HIS ** c 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 148 ASN g 41 HIS ** g 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 88 HIS k 88 HIS n 132 HIS q 148 ASN ** v 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 41 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 1.4227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 71640 Z= 0.482 Angle : 0.855 10.768 96780 Z= 0.446 Chirality : 0.055 0.354 11220 Planarity : 0.006 0.070 12480 Dihedral : 5.486 28.704 9960 Min Nonbonded Distance : 2.438 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.78 % Favored : 95.20 % Rotamer: Outliers : 6.40 % Allowed : 24.57 % Favored : 69.03 % 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: -0.66 (0.09), residues: 9120 helix: 0.01 (0.08), residues: 4380 sheet: -0.67 (0.12), residues: 1980 loop : -0.65 (0.12), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP d 137 HIS 0.010 0.002 HIS e 24 PHE 0.031 0.003 PHE L 113 TYR 0.019 0.002 TYR t 91 ARG 0.013 0.001 ARG i 21 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2911 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 2450 time to evaluate : 5.949 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: A 23 ASN cc_start: 0.9298 (m-40) cc_final: 0.8979 (m-40) REVERT: A 37 CYS cc_start: 0.9301 (t) cc_final: 0.8828 (t) REVERT: A 45 GLU cc_start: 0.7804 (pp20) cc_final: 0.7156 (pp20) REVERT: A 46 GLU cc_start: 0.8090 (mp0) cc_final: 0.7875 (mp0) REVERT: A 95 GLU cc_start: 0.8334 (OUTLIER) cc_final: 0.7754 (mt-10) REVERT: A 106 GLU cc_start: 0.8481 (tt0) cc_final: 0.7873 (tp30) REVERT: A 146 MET cc_start: 0.8997 (mtp) cc_final: 0.8725 (mtp) REVERT: B 14 ARG cc_start: 0.8639 (mtm-85) cc_final: 0.8380 (mtm-85) REVERT: B 32 GLU cc_start: 0.8710 (tp30) cc_final: 0.8426 (mm-30) REVERT: B 78 ILE cc_start: 0.9144 (mt) cc_final: 0.8893 (mt) REVERT: B 81 LEU cc_start: 0.9074 (tp) cc_final: 0.8560 (tp) REVERT: C 73 ASP cc_start: 0.8374 (m-30) cc_final: 0.8016 (m-30) REVERT: C 91 TYR cc_start: 0.8911 (m-80) cc_final: 0.8284 (m-80) REVERT: C 102 ASN cc_start: 0.9008 (t0) cc_final: 0.8505 (t0) REVERT: C 122 GLU cc_start: 0.8835 (tp30) cc_final: 0.8322 (tp30) REVERT: C 126 GLU cc_start: 0.8627 (mt-10) cc_final: 0.8355 (mt-10) REVERT: C 135 LYS cc_start: 0.9373 (ttmt) cc_final: 0.8844 (tptt) REVERT: C 138 GLU cc_start: 0.8852 (tp30) cc_final: 0.8327 (tt0) REVERT: D 21 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.8156 (mtt180) REVERT: D 32 GLU cc_start: 0.8528 (tp30) cc_final: 0.8311 (mm-30) REVERT: D 45 GLU cc_start: 0.8295 (tm-30) cc_final: 0.8094 (tm-30) REVERT: D 106 GLU cc_start: 0.9081 (tp30) cc_final: 0.8788 (tt0) REVERT: D 126 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8437 (mt-10) REVERT: D 138 GLU cc_start: 0.8761 (tp30) cc_final: 0.8472 (tm-30) REVERT: E 4 TYR cc_start: 0.8819 (m-80) cc_final: 0.8605 (m-80) REVERT: E 106 GLU cc_start: 0.8465 (tt0) cc_final: 0.8173 (tp30) REVERT: F 24 HIS cc_start: 0.9131 (t-90) cc_final: 0.8877 (t-90) REVERT: F 32 GLU cc_start: 0.8976 (tp30) cc_final: 0.8494 (tp30) REVERT: F 73 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.8252 (m-30) REVERT: F 106 GLU cc_start: 0.8726 (tt0) cc_final: 0.7936 (tp30) REVERT: F 137 TRP cc_start: 0.8530 (OUTLIER) cc_final: 0.7335 (t60) REVERT: F 141 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8172 (tp) REVERT: F 145 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8308 (tp30) REVERT: G 23 ASN cc_start: 0.9379 (m110) cc_final: 0.9106 (m-40) REVERT: G 37 CYS cc_start: 0.8930 (t) cc_final: 0.8494 (t) REVERT: G 49 THR cc_start: 0.9336 (OUTLIER) cc_final: 0.9008 (p) REVERT: G 76 ILE cc_start: 0.9148 (tt) cc_final: 0.8802 (mt) REVERT: G 80 VAL cc_start: 0.9343 (OUTLIER) cc_final: 0.9048 (p) REVERT: G 98 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7922 (ttmm) REVERT: G 102 ASN cc_start: 0.8426 (t0) cc_final: 0.8204 (m-40) REVERT: G 104 SER cc_start: 0.9481 (m) cc_final: 0.8955 (p) REVERT: G 145 GLU cc_start: 0.8441 (tt0) cc_final: 0.8227 (tt0) REVERT: H 106 GLU cc_start: 0.8560 (tt0) cc_final: 0.8245 (tp30) REVERT: H 121 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8239 (tt) REVERT: I 3 ILE cc_start: 0.8291 (mt) cc_final: 0.7808 (tt) REVERT: I 7 LYS cc_start: 0.8927 (mttt) cc_final: 0.8535 (mmmt) REVERT: I 32 GLU cc_start: 0.8569 (tp30) cc_final: 0.8280 (tm-30) REVERT: I 36 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7132 (t0) REVERT: I 38 ILE cc_start: 0.8530 (mm) cc_final: 0.8311 (mm) REVERT: I 95 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8516 (mm-30) REVERT: I 122 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8196 (tm-30) REVERT: J 4 TYR cc_start: 0.8719 (m-80) cc_final: 0.8417 (m-10) REVERT: J 36 ASP cc_start: 0.8141 (t70) cc_final: 0.7809 (t0) REVERT: J 50 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8575 (tp) REVERT: J 134 ASN cc_start: 0.8927 (OUTLIER) cc_final: 0.8416 (p0) REVERT: J 137 TRP cc_start: 0.9000 (t60) cc_final: 0.8573 (t-100) REVERT: K 1 MET cc_start: 0.7198 (tmm) cc_final: 0.6713 (ttt) REVERT: K 104 SER cc_start: 0.9240 (m) cc_final: 0.8884 (t) REVERT: K 106 GLU cc_start: 0.8707 (tt0) cc_final: 0.8217 (tp30) REVERT: K 127 ARG cc_start: 0.8531 (mmt-90) cc_final: 0.8168 (mmt-90) REVERT: K 138 GLU cc_start: 0.8881 (tp30) cc_final: 0.8546 (mm-30) REVERT: K 146 MET cc_start: 0.9175 (mmm) cc_final: 0.8831 (mmm) REVERT: L 37 CYS cc_start: 0.9263 (t) cc_final: 0.8704 (t) REVERT: L 98 LYS cc_start: 0.8478 (ttpt) cc_final: 0.8115 (mppt) REVERT: L 104 SER cc_start: 0.9193 (m) cc_final: 0.8380 (p) REVERT: L 126 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8463 (mt-10) REVERT: L 135 LYS cc_start: 0.9291 (tttt) cc_final: 0.8982 (tptt) REVERT: L 138 GLU cc_start: 0.9092 (tp30) cc_final: 0.8425 (tt0) REVERT: L 148 ASN cc_start: 0.9512 (OUTLIER) cc_final: 0.9066 (m110) REVERT: M 23 ASN cc_start: 0.9372 (m110) cc_final: 0.9119 (m-40) REVERT: M 58 GLU cc_start: 0.8697 (mp0) cc_final: 0.8282 (mt-10) REVERT: M 76 ILE cc_start: 0.9188 (tt) cc_final: 0.8793 (mt) REVERT: M 80 VAL cc_start: 0.9307 (OUTLIER) cc_final: 0.9076 (p) REVERT: M 98 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.8058 (ttmm) REVERT: M 104 SER cc_start: 0.9299 (m) cc_final: 0.8895 (p) REVERT: N 32 GLU cc_start: 0.9014 (mm-30) cc_final: 0.8548 (mm-30) REVERT: N 45 GLU cc_start: 0.8083 (tp30) cc_final: 0.7544 (tp30) REVERT: N 119 ASP cc_start: 0.9113 (OUTLIER) cc_final: 0.8864 (m-30) REVERT: N 122 GLU cc_start: 0.8489 (tp30) cc_final: 0.8207 (mm-30) REVERT: N 126 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8138 (mt-10) REVERT: N 146 MET cc_start: 0.8670 (OUTLIER) cc_final: 0.7968 (mmm) REVERT: O 32 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8550 (mm-30) REVERT: O 45 GLU cc_start: 0.8048 (tp30) cc_final: 0.7479 (tp30) REVERT: O 104 SER cc_start: 0.9370 (m) cc_final: 0.9164 (p) REVERT: O 119 ASP cc_start: 0.9113 (OUTLIER) cc_final: 0.8871 (m-30) REVERT: O 122 GLU cc_start: 0.8487 (tp30) cc_final: 0.8213 (mm-30) REVERT: O 126 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8133 (mt-10) REVERT: O 146 MET cc_start: 0.8671 (OUTLIER) cc_final: 0.7988 (mmm) REVERT: P 14 ARG cc_start: 0.8687 (mtm-85) cc_final: 0.8432 (mtm-85) REVERT: P 32 GLU cc_start: 0.8675 (tp30) cc_final: 0.8283 (mm-30) REVERT: P 44 ARG cc_start: 0.8327 (ttp-110) cc_final: 0.7756 (ttp-110) REVERT: P 46 GLU cc_start: 0.8323 (mp0) cc_final: 0.7766 (mp0) REVERT: P 81 LEU cc_start: 0.9057 (tp) cc_final: 0.8564 (tp) REVERT: P 138 GLU cc_start: 0.8005 (tp30) cc_final: 0.7789 (tp30) REVERT: Q 45 GLU cc_start: 0.7024 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: Q 106 GLU cc_start: 0.8568 (tt0) cc_final: 0.8257 (tp30) REVERT: Q 121 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8379 (tt) REVERT: R 37 CYS cc_start: 0.9103 (t) cc_final: 0.8770 (t) REVERT: R 104 SER cc_start: 0.9244 (m) cc_final: 0.8911 (t) REVERT: R 106 GLU cc_start: 0.8734 (tt0) cc_final: 0.8246 (tp30) REVERT: R 123 GLN cc_start: 0.8748 (mt0) cc_final: 0.8495 (mt0) REVERT: R 126 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7860 (mp0) REVERT: R 127 ARG cc_start: 0.8533 (mmt-90) cc_final: 0.8191 (mmt-90) REVERT: R 138 GLU cc_start: 0.8910 (tp30) cc_final: 0.8571 (mm-30) REVERT: R 146 MET cc_start: 0.9208 (mmm) cc_final: 0.8840 (mmm) REVERT: S 23 ASN cc_start: 0.9363 (m-40) cc_final: 0.9124 (m110) REVERT: S 24 HIS cc_start: 0.9295 (t-90) cc_final: 0.8962 (t70) REVERT: S 51 VAL cc_start: 0.9398 (t) cc_final: 0.8998 (m) REVERT: S 80 VAL cc_start: 0.9413 (t) cc_final: 0.9194 (t) REVERT: S 81 LEU cc_start: 0.9069 (mp) cc_final: 0.8723 (mt) REVERT: S 111 ILE cc_start: 0.9535 (mt) cc_final: 0.9239 (tt) REVERT: S 122 GLU cc_start: 0.8990 (tp30) cc_final: 0.8633 (tp30) REVERT: S 126 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8207 (mt-10) REVERT: S 130 THR cc_start: 0.8646 (m) cc_final: 0.8414 (m) REVERT: S 145 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8445 (tp30) REVERT: T 32 GLU cc_start: 0.9021 (tp30) cc_final: 0.8467 (mm-30) REVERT: T 46 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.8257 (pp20) REVERT: T 57 TRP cc_start: 0.9097 (OUTLIER) cc_final: 0.7483 (t-100) REVERT: T 71 ASP cc_start: 0.8211 (p0) cc_final: 0.8001 (p0) REVERT: T 98 LYS cc_start: 0.9365 (ttmm) cc_final: 0.9088 (ttmm) REVERT: T 102 ASN cc_start: 0.8921 (t0) cc_final: 0.8685 (t0) REVERT: T 137 TRP cc_start: 0.8622 (t60) cc_final: 0.8379 (t-100) REVERT: U 1 MET cc_start: 0.9084 (ttp) cc_final: 0.8775 (ttp) REVERT: U 36 ASP cc_start: 0.8371 (t70) cc_final: 0.8162 (t0) REVERT: U 47 ASP cc_start: 0.8451 (m-30) cc_final: 0.8005 (m-30) REVERT: U 71 ASP cc_start: 0.8291 (p0) cc_final: 0.8040 (p0) REVERT: U 102 ASN cc_start: 0.8748 (t0) cc_final: 0.8474 (m-40) REVERT: V 37 CYS cc_start: 0.9394 (t) cc_final: 0.9108 (t) REVERT: V 98 LYS cc_start: 0.9051 (tptt) cc_final: 0.8709 (tppp) REVERT: V 104 SER cc_start: 0.8923 (m) cc_final: 0.8316 (p) REVERT: V 126 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8439 (mt-10) REVERT: V 135 LYS cc_start: 0.9297 (tttt) cc_final: 0.8969 (tptt) REVERT: V 138 GLU cc_start: 0.9087 (tp30) cc_final: 0.8403 (tt0) REVERT: V 148 ASN cc_start: 0.9498 (OUTLIER) cc_final: 0.9233 (m-40) REVERT: W 32 GLU cc_start: 0.8982 (tp30) cc_final: 0.8659 (tp30) REVERT: W 46 GLU cc_start: 0.8568 (OUTLIER) cc_final: 0.8254 (pp20) REVERT: W 98 LYS cc_start: 0.9390 (ttmm) cc_final: 0.8885 (tppp) REVERT: W 102 ASN cc_start: 0.8866 (t0) cc_final: 0.8645 (t0) REVERT: W 137 TRP cc_start: 0.8634 (t60) cc_final: 0.8394 (t-100) REVERT: X 104 SER cc_start: 0.8874 (m) cc_final: 0.8568 (p) REVERT: X 138 GLU cc_start: 0.8307 (tm-30) cc_final: 0.8083 (tt0) REVERT: X 145 GLU cc_start: 0.8884 (tm-30) cc_final: 0.8527 (tm-30) REVERT: Y 4 TYR cc_start: 0.7191 (m-10) cc_final: 0.6089 (m-10) REVERT: Y 106 GLU cc_start: 0.8564 (tt0) cc_final: 0.8243 (tp30) REVERT: Y 121 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8247 (tt) REVERT: Z 23 ASN cc_start: 0.9353 (m-40) cc_final: 0.9114 (m110) REVERT: Z 24 HIS cc_start: 0.9294 (t-90) cc_final: 0.8959 (t70) REVERT: Z 51 VAL cc_start: 0.9401 (t) cc_final: 0.9011 (m) REVERT: Z 80 VAL cc_start: 0.9408 (t) cc_final: 0.9189 (t) REVERT: Z 81 LEU cc_start: 0.9072 (mp) cc_final: 0.8721 (mt) REVERT: Z 111 ILE cc_start: 0.9534 (mt) cc_final: 0.9246 (tt) REVERT: Z 122 GLU cc_start: 0.8979 (tp30) cc_final: 0.8623 (tp30) REVERT: Z 126 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8215 (mt-10) REVERT: Z 130 THR cc_start: 0.8667 (m) cc_final: 0.8434 (m) REVERT: Z 145 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8441 (tp30) REVERT: 0 4 TYR cc_start: 0.9032 (m-80) cc_final: 0.8828 (m-10) REVERT: 0 32 GLU cc_start: 0.8919 (tp30) cc_final: 0.8187 (tm-30) REVERT: 0 66 LEU cc_start: 0.9224 (tp) cc_final: 0.8868 (tp) REVERT: 0 95 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8335 (mm-30) REVERT: 0 98 LYS cc_start: 0.9291 (tppp) cc_final: 0.8810 (tppp) REVERT: 0 104 SER cc_start: 0.9004 (m) cc_final: 0.8263 (p) REVERT: 0 117 THR cc_start: 0.9356 (p) cc_final: 0.9070 (p) REVERT: 0 150 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.7921 (t80) REVERT: 1 5 GLU cc_start: 0.8701 (OUTLIER) cc_final: 0.8233 (mt-10) REVERT: 1 32 GLU cc_start: 0.8706 (tp30) cc_final: 0.8244 (tm-30) REVERT: 1 98 LYS cc_start: 0.9408 (tppp) cc_final: 0.8941 (tppt) REVERT: 1 104 SER cc_start: 0.9047 (OUTLIER) cc_final: 0.8812 (p) REVERT: 1 126 GLU cc_start: 0.8672 (tp30) cc_final: 0.8420 (mt-10) REVERT: 2 36 ASP cc_start: 0.8237 (t70) cc_final: 0.7610 (t0) REVERT: 2 95 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8822 (mm-30) REVERT: 2 135 LYS cc_start: 0.9077 (mmmm) cc_final: 0.8854 (mmtt) REVERT: 2 146 MET cc_start: 0.9324 (tpp) cc_final: 0.8900 (mmt) REVERT: 3 2 GLU cc_start: 0.8577 (mp0) cc_final: 0.8314 (mp0) REVERT: 3 32 GLU cc_start: 0.8782 (tp30) cc_final: 0.8290 (tp30) REVERT: 3 104 SER cc_start: 0.8912 (p) cc_final: 0.8584 (p) REVERT: 4 24 HIS cc_start: 0.8580 (t70) cc_final: 0.8346 (t70) REVERT: 4 58 GLU cc_start: 0.8284 (mp0) cc_final: 0.7892 (mp0) REVERT: 4 106 GLU cc_start: 0.8433 (tt0) cc_final: 0.8210 (tp30) REVERT: 5 32 GLU cc_start: 0.8974 (tp30) cc_final: 0.8508 (tp30) REVERT: 5 73 ASP cc_start: 0.8474 (OUTLIER) cc_final: 0.8219 (m-30) REVERT: 5 106 GLU cc_start: 0.8725 (tt0) cc_final: 0.7929 (tp30) REVERT: 5 137 TRP cc_start: 0.8523 (OUTLIER) cc_final: 0.7340 (t60) REVERT: 5 141 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8217 (tp) REVERT: 6 23 ASN cc_start: 0.9306 (m-40) cc_final: 0.9003 (m-40) REVERT: 6 37 CYS cc_start: 0.9307 (t) cc_final: 0.8942 (t) REVERT: 6 45 GLU cc_start: 0.7739 (pp20) cc_final: 0.7054 (pp20) REVERT: 6 95 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.7831 (mt-10) REVERT: 6 106 GLU cc_start: 0.8506 (tt0) cc_final: 0.7920 (tp30) REVERT: 7 37 CYS cc_start: 0.9103 (t) cc_final: 0.8780 (t) REVERT: 7 104 SER cc_start: 0.9243 (m) cc_final: 0.8910 (t) REVERT: 7 106 GLU cc_start: 0.8733 (tt0) cc_final: 0.8250 (tp30) REVERT: 7 127 ARG cc_start: 0.8535 (mmt-90) cc_final: 0.8194 (mmt-90) REVERT: 7 138 GLU cc_start: 0.8904 (tp30) cc_final: 0.8562 (mm-30) REVERT: 8 23 ASN cc_start: 0.9378 (m110) cc_final: 0.9128 (m-40) REVERT: 8 49 THR cc_start: 0.9306 (OUTLIER) cc_final: 0.8980 (p) REVERT: 8 76 ILE cc_start: 0.9060 (tt) cc_final: 0.8792 (mt) REVERT: 8 80 VAL cc_start: 0.9334 (OUTLIER) cc_final: 0.9021 (p) REVERT: 8 98 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7935 (ttmm) REVERT: 8 104 SER cc_start: 0.9327 (m) cc_final: 0.8903 (p) REVERT: 9 104 SER cc_start: 0.8879 (m) cc_final: 0.8574 (p) REVERT: 9 145 GLU cc_start: 0.8894 (tm-30) cc_final: 0.8530 (tm-30) REVERT: a 3 ILE cc_start: 0.8402 (mt) cc_final: 0.7829 (tt) REVERT: a 32 GLU cc_start: 0.8610 (tp30) cc_final: 0.8283 (tm-30) REVERT: a 36 ASP cc_start: 0.8349 (OUTLIER) cc_final: 0.7138 (t0) REVERT: a 38 ILE cc_start: 0.8541 (mm) cc_final: 0.8290 (mm) REVERT: a 95 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8524 (mm-30) REVERT: b 1 MET cc_start: 0.9123 (ttp) cc_final: 0.8916 (ttp) REVERT: b 45 GLU cc_start: 0.8376 (pp20) cc_final: 0.8168 (tm-30) REVERT: b 47 ASP cc_start: 0.8517 (m-30) cc_final: 0.8073 (m-30) REVERT: b 71 ASP cc_start: 0.8361 (p0) cc_final: 0.7943 (p0) REVERT: b 82 ILE cc_start: 0.8700 (mp) cc_final: 0.8285 (mt) REVERT: b 134 ASN cc_start: 0.8227 (p0) cc_final: 0.7933 (p0) REVERT: b 137 TRP cc_start: 0.9103 (t60) cc_final: 0.8305 (t60) REVERT: c 70 GLU cc_start: 0.8243 (mp0) cc_final: 0.7170 (mt-10) REVERT: c 73 ASP cc_start: 0.8461 (m-30) cc_final: 0.8094 (m-30) REVERT: c 91 TYR cc_start: 0.8929 (m-80) cc_final: 0.8420 (m-80) REVERT: c 102 ASN cc_start: 0.9024 (t0) cc_final: 0.8617 (t0) REVERT: c 126 GLU cc_start: 0.8641 (mt-10) cc_final: 0.8345 (mt-10) REVERT: c 135 LYS cc_start: 0.9381 (ttmt) cc_final: 0.8852 (tptt) REVERT: c 138 GLU cc_start: 0.8851 (tp30) cc_final: 0.8300 (tt0) REVERT: c 145 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8842 (tm-30) REVERT: d 1 MET cc_start: 0.9223 (OUTLIER) cc_final: 0.8767 (mtp) REVERT: d 73 ASP cc_start: 0.8859 (t0) cc_final: 0.8651 (t0) REVERT: d 95 GLU cc_start: 0.8666 (mm-30) cc_final: 0.8156 (mm-30) REVERT: d 102 ASN cc_start: 0.8786 (t0) cc_final: 0.8509 (t0) REVERT: d 104 SER cc_start: 0.8711 (m) cc_final: 0.8081 (p) REVERT: d 145 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8653 (tm-30) REVERT: d 150 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8261 (t80) REVERT: e 36 ASP cc_start: 0.8143 (t70) cc_final: 0.7340 (t0) REVERT: e 69 LYS cc_start: 0.8634 (ptpp) cc_final: 0.8394 (ptpt) REVERT: e 135 LYS cc_start: 0.9082 (mmmm) cc_final: 0.8848 (mmtt) REVERT: e 146 MET cc_start: 0.9320 (tpp) cc_final: 0.8889 (mmt) REVERT: f 23 ASN cc_start: 0.9300 (m-40) cc_final: 0.9003 (m-40) REVERT: f 37 CYS cc_start: 0.9260 (t) cc_final: 0.8775 (t) REVERT: f 45 GLU cc_start: 0.7795 (pp20) cc_final: 0.7216 (pp20) REVERT: f 46 GLU cc_start: 0.8096 (mp0) cc_final: 0.7841 (mp0) REVERT: f 106 GLU cc_start: 0.8498 (tt0) cc_final: 0.7927 (tp30) REVERT: g 70 GLU cc_start: 0.8251 (mp0) cc_final: 0.7173 (mt-10) REVERT: g 73 ASP cc_start: 0.8343 (m-30) cc_final: 0.7876 (m-30) REVERT: g 91 TYR cc_start: 0.8879 (m-80) cc_final: 0.8256 (m-80) REVERT: g 122 GLU cc_start: 0.8866 (tp30) cc_final: 0.8359 (tp30) REVERT: g 126 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8335 (mt-10) REVERT: g 135 LYS cc_start: 0.9322 (ttmt) cc_final: 0.8729 (tptt) REVERT: g 138 GLU cc_start: 0.8838 (tp30) cc_final: 0.8481 (mm-30) REVERT: h 32 GLU cc_start: 0.8475 (tp30) cc_final: 0.8249 (mm-30) REVERT: h 45 GLU cc_start: 0.8292 (tm-30) cc_final: 0.8041 (tm-30) REVERT: h 106 GLU cc_start: 0.9079 (tp30) cc_final: 0.8786 (tt0) REVERT: h 126 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8413 (mt-10) REVERT: h 138 GLU cc_start: 0.8821 (tp30) cc_final: 0.8543 (tm-30) REVERT: i 32 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8700 (mm-30) REVERT: i 45 GLU cc_start: 0.8272 (tm-30) cc_final: 0.7396 (tm-30) REVERT: i 58 GLU cc_start: 0.8914 (mp0) cc_final: 0.8651 (mp0) REVERT: i 104 SER cc_start: 0.9368 (m) cc_final: 0.9158 (p) REVERT: i 126 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8144 (mt-10) REVERT: j 14 ARG cc_start: 0.8639 (mtm-85) cc_final: 0.8347 (mtm-85) REVERT: j 32 GLU cc_start: 0.8678 (tp30) cc_final: 0.8468 (mm-30) REVERT: j 78 ILE cc_start: 0.9139 (mt) cc_final: 0.8915 (pt) REVERT: j 81 LEU cc_start: 0.9052 (tp) cc_final: 0.8578 (tp) REVERT: k 32 GLU cc_start: 0.8544 (tp30) cc_final: 0.8255 (mm-30) REVERT: k 47 ASP cc_start: 0.7623 (m-30) cc_final: 0.7354 (m-30) REVERT: k 106 GLU cc_start: 0.9085 (tp30) cc_final: 0.8805 (tt0) REVERT: k 126 GLU cc_start: 0.8752 (mt-10) cc_final: 0.8445 (mt-10) REVERT: k 138 GLU cc_start: 0.8724 (tp30) cc_final: 0.8463 (tm-30) REVERT: l 4 TYR cc_start: 0.8813 (m-80) cc_final: 0.8610 (m-80) REVERT: l 106 GLU cc_start: 0.8464 (tt0) cc_final: 0.8177 (tp30) REVERT: m 32 GLU cc_start: 0.8983 (tp30) cc_final: 0.8611 (tp30) REVERT: m 73 ASP cc_start: 0.8477 (OUTLIER) cc_final: 0.8223 (m-30) REVERT: m 106 GLU cc_start: 0.8730 (tt0) cc_final: 0.7923 (tp30) REVERT: m 137 TRP cc_start: 0.8515 (OUTLIER) cc_final: 0.7327 (t60) REVERT: m 141 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8207 (tp) REVERT: n 5 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.8226 (mt-10) REVERT: n 32 GLU cc_start: 0.8699 (tp30) cc_final: 0.8239 (tm-30) REVERT: n 98 LYS cc_start: 0.9410 (tppp) cc_final: 0.8952 (tppt) REVERT: n 104 SER cc_start: 0.9036 (OUTLIER) cc_final: 0.8805 (p) REVERT: n 126 GLU cc_start: 0.8677 (tp30) cc_final: 0.8414 (mt-10) REVERT: o 23 ASN cc_start: 0.9515 (m-40) cc_final: 0.9180 (m-40) REVERT: o 36 ASP cc_start: 0.8292 (t70) cc_final: 0.7928 (t0) REVERT: o 97 SER cc_start: 0.8725 (OUTLIER) cc_final: 0.8279 (t) REVERT: o 123 GLN cc_start: 0.8839 (mt0) cc_final: 0.8405 (mt0) REVERT: o 134 ASN cc_start: 0.8941 (OUTLIER) cc_final: 0.8480 (p0) REVERT: o 137 TRP cc_start: 0.9010 (t60) cc_final: 0.8607 (t-100) REVERT: p 1 MET cc_start: 0.9076 (ttp) cc_final: 0.8797 (ttp) REVERT: p 47 ASP cc_start: 0.8410 (m-30) cc_final: 0.7945 (m-30) REVERT: p 97 SER cc_start: 0.9322 (t) cc_final: 0.8694 (p) REVERT: p 102 ASN cc_start: 0.8700 (t0) cc_final: 0.8461 (m-40) REVERT: p 111 ILE cc_start: 0.9493 (mt) cc_final: 0.9291 (mm) REVERT: p 113 PHE cc_start: 0.8837 (t80) cc_final: 0.8618 (t80) REVERT: q 32 GLU cc_start: 0.8811 (tp30) cc_final: 0.8236 (mm-30) REVERT: q 72 ILE cc_start: 0.8757 (OUTLIER) cc_final: 0.8516 (mm) REVERT: q 95 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8210 (mm-30) REVERT: q 102 ASN cc_start: 0.8831 (t0) cc_final: 0.8536 (t0) REVERT: q 104 SER cc_start: 0.9078 (m) cc_final: 0.8665 (p) REVERT: q 145 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8778 (tm-30) REVERT: r 36 ASP cc_start: 0.8108 (t70) cc_final: 0.7283 (t0) REVERT: r 135 LYS cc_start: 0.9091 (mmmm) cc_final: 0.8837 (mmtt) REVERT: r 138 GLU cc_start: 0.8850 (tp30) cc_final: 0.8490 (mm-30) REVERT: r 146 MET cc_start: 0.9272 (tpp) cc_final: 0.8502 (mmm) REVERT: s 4 TYR cc_start: 0.8684 (m-80) cc_final: 0.8387 (m-10) REVERT: s 23 ASN cc_start: 0.9516 (m-40) cc_final: 0.9183 (m-40) REVERT: s 36 ASP cc_start: 0.8347 (t70) cc_final: 0.7948 (t0) REVERT: s 123 GLN cc_start: 0.8834 (mt0) cc_final: 0.8401 (mt0) REVERT: s 134 ASN cc_start: 0.8938 (OUTLIER) cc_final: 0.8481 (p0) REVERT: s 137 TRP cc_start: 0.8999 (t60) cc_final: 0.8599 (t-100) REVERT: t 23 ASN cc_start: 0.9363 (m-40) cc_final: 0.9129 (m110) REVERT: t 24 HIS cc_start: 0.9312 (t-90) cc_final: 0.8977 (t70) REVERT: t 80 VAL cc_start: 0.9422 (t) cc_final: 0.9199 (t) REVERT: t 81 LEU cc_start: 0.9139 (mp) cc_final: 0.8802 (mt) REVERT: t 95 GLU cc_start: 0.8506 (mm-30) cc_final: 0.8266 (mm-30) REVERT: t 111 ILE cc_start: 0.9532 (mt) cc_final: 0.9242 (tt) REVERT: t 126 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8689 (tp30) REVERT: t 145 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8441 (tp30) REVERT: u 95 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7989 (mm-30) REVERT: u 104 SER cc_start: 0.9180 (m) cc_final: 0.8403 (p) REVERT: u 126 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8452 (mt-10) REVERT: u 135 LYS cc_start: 0.9293 (tttt) cc_final: 0.8976 (tptt) REVERT: u 138 GLU cc_start: 0.9112 (tp30) cc_final: 0.8458 (tt0) REVERT: u 148 ASN cc_start: 0.9474 (t0) cc_final: 0.9130 (m-40) REVERT: v 104 SER cc_start: 0.8884 (m) cc_final: 0.8570 (p) REVERT: v 145 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8558 (tm-30) REVERT: w 3 ILE cc_start: 0.8280 (mt) cc_final: 0.7799 (tt) REVERT: w 7 LYS cc_start: 0.8958 (mttt) cc_final: 0.8550 (mmmt) REVERT: w 32 GLU cc_start: 0.8579 (tp30) cc_final: 0.8274 (tm-30) REVERT: w 36 ASP cc_start: 0.8355 (OUTLIER) cc_final: 0.7130 (t0) REVERT: w 38 ILE cc_start: 0.8548 (mm) cc_final: 0.8312 (mm) REVERT: w 95 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8519 (mm-30) REVERT: w 122 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8160 (tm-30) REVERT: x 32 GLU cc_start: 0.8948 (tp30) cc_final: 0.8650 (tp30) REVERT: x 46 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8254 (pp20) REVERT: x 98 LYS cc_start: 0.9378 (ttmm) cc_final: 0.8894 (tppp) REVERT: x 102 ASN cc_start: 0.8878 (t0) cc_final: 0.8638 (t0) REVERT: x 137 TRP cc_start: 0.8508 (t60) cc_final: 0.8119 (t60) outliers start: 461 outliers final: 243 residues processed: 2706 average time/residue: 0.6790 time to fit residues: 3101.5535 Evaluate side-chains 2246 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1953 time to evaluate : 5.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 9 THR Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain A residue 115 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 76 ILE Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 117 THR Chi-restraints excluded: chain C residue 9 THR Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 21 ARG Chi-restraints excluded: chain D residue 58 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 20 SER Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 80 VAL Chi-restraints excluded: chain F residue 137 TRP Chi-restraints excluded: chain F residue 141 LEU Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 98 LYS Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain H residue 5 GLU Chi-restraints excluded: chain H residue 38 ILE Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain J residue 50 LEU Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 9 THR Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 41 HIS Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 119 ASP Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain O residue 48 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 119 ASP Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain P residue 20 SER Chi-restraints excluded: chain P residue 76 ILE Chi-restraints excluded: chain P residue 82 ILE Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain Q residue 38 ILE Chi-restraints excluded: chain Q residue 45 GLU Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain Q residue 121 LEU Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 92 ILE Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 125 ILE Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain W residue 5 GLU Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 80 VAL Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 59 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 121 LEU Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 31 VAL Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 115 VAL Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 0 residue 125 ILE Chi-restraints excluded: chain 0 residue 130 THR Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 1 residue 5 GLU Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 104 SER Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 130 THR Chi-restraints excluded: chain 2 residue 30 LEU Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 3 residue 144 ILE Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 80 VAL Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 5 residue 141 LEU Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 53 VAL Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 6 residue 115 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 38 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 98 LYS Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 115 VAL Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain c residue 9 THR Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 82 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 103 LEU Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 53 VAL Chi-restraints excluded: chain f residue 115 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 9 THR Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 115 VAL Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 111 ILE Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain i residue 149 LEU Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 82 ILE Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain j residue 117 THR Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 137 TRP Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain n residue 5 GLU Chi-restraints excluded: chain n residue 11 GLU Chi-restraints excluded: chain n residue 104 SER Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain n residue 130 THR Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 61 VAL Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 116 ILE Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain q residue 31 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 115 VAL Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 127 ARG Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain r residue 30 LEU Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 80 VAL Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 51 VAL Chi-restraints excluded: chain w residue 115 VAL Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 80 VAL Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 6.9990 chunk 783 optimal weight: 3.9990 chunk 171 optimal weight: 0.9990 chunk 510 optimal weight: 0.9990 chunk 214 optimal weight: 7.9990 chunk 870 optimal weight: 7.9990 chunk 722 optimal weight: 3.9990 chunk 403 optimal weight: 0.2980 chunk 72 optimal weight: 7.9990 chunk 288 optimal weight: 2.9990 chunk 457 optimal weight: 3.9990 overall best weight: 1.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN C 132 HIS C 134 ASN F 23 ASN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 ASN ** J 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 ASN ** K 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 88 HIS L 148 ASN N 148 ASN R 23 ASN ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 88 HIS 1 123 GLN ** 5 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 148 ASN 7 23 ASN 7 88 HIS b 102 ASN c 132 HIS c 134 ASN f 148 ASN g 102 ASN g 132 HIS g 134 ASN h 41 HIS k 41 HIS m 23 ASN ** m 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 123 GLN p 123 GLN u 24 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8445 moved from start: 1.4551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 71640 Z= 0.240 Angle : 0.646 10.423 96780 Z= 0.334 Chirality : 0.049 0.235 11220 Planarity : 0.005 0.056 12480 Dihedral : 4.765 25.344 9960 Min Nonbonded Distance : 2.549 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 4.57 % Allowed : 28.62 % Favored : 66.81 % 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: -0.03 (0.09), residues: 9120 helix: 0.72 (0.09), residues: 4200 sheet: -0.59 (0.12), residues: 1980 loop : -0.46 (0.12), residues: 2940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 137 HIS 0.014 0.001 HIS L 41 PHE 0.028 0.002 PHE o 113 TYR 0.012 0.001 TYR e 4 ARG 0.011 0.001 ARG C 44 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2445 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 2116 time to evaluate : 5.984 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: A 21 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8526 (mtt-85) REVERT: A 23 ASN cc_start: 0.9260 (m-40) cc_final: 0.8903 (m-40) REVERT: A 37 CYS cc_start: 0.9377 (t) cc_final: 0.8755 (t) REVERT: A 95 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7695 (mt-10) REVERT: A 106 GLU cc_start: 0.8435 (tt0) cc_final: 0.7798 (tp30) REVERT: B 14 ARG cc_start: 0.8387 (mtm-85) cc_final: 0.8156 (mtm-85) REVERT: B 32 GLU cc_start: 0.8511 (tp30) cc_final: 0.7843 (mm-30) REVERT: B 46 GLU cc_start: 0.8363 (mp0) cc_final: 0.7947 (mp0) REVERT: B 78 ILE cc_start: 0.9058 (mt) cc_final: 0.8811 (mt) REVERT: B 81 LEU cc_start: 0.8989 (tp) cc_final: 0.8707 (tp) REVERT: C 73 ASP cc_start: 0.8439 (m-30) cc_final: 0.8059 (m-30) REVERT: C 102 ASN cc_start: 0.9008 (t0) cc_final: 0.8714 (t0) REVERT: C 122 GLU cc_start: 0.8693 (tp30) cc_final: 0.8211 (tp30) REVERT: C 126 GLU cc_start: 0.8573 (mt-10) cc_final: 0.8251 (mt-10) REVERT: C 135 LYS cc_start: 0.9275 (ttmt) cc_final: 0.8736 (tptt) REVERT: C 138 GLU cc_start: 0.8797 (tp30) cc_final: 0.8438 (mm-30) REVERT: D 32 GLU cc_start: 0.8446 (tp30) cc_final: 0.8227 (mm-30) REVERT: D 106 GLU cc_start: 0.9076 (tp30) cc_final: 0.8787 (tt0) REVERT: D 126 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8209 (mt-10) REVERT: D 138 GLU cc_start: 0.8676 (tp30) cc_final: 0.8376 (tt0) REVERT: E 73 ASP cc_start: 0.8726 (t0) cc_final: 0.8466 (t0) REVERT: E 95 GLU cc_start: 0.9250 (mm-30) cc_final: 0.8984 (mm-30) REVERT: E 106 GLU cc_start: 0.8582 (tt0) cc_final: 0.8157 (tp30) REVERT: F 24 HIS cc_start: 0.8990 (t-90) cc_final: 0.8669 (t-90) REVERT: F 32 GLU cc_start: 0.8956 (tp30) cc_final: 0.8698 (tp30) REVERT: F 73 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8202 (m-30) REVERT: F 95 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8447 (mm-30) REVERT: F 126 GLU cc_start: 0.8613 (mm-30) cc_final: 0.7997 (tt0) REVERT: F 134 ASN cc_start: 0.9115 (m-40) cc_final: 0.8896 (m110) REVERT: F 138 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8950 (mm-30) REVERT: F 145 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8218 (mm-30) REVERT: G 37 CYS cc_start: 0.8818 (t) cc_final: 0.8420 (t) REVERT: G 76 ILE cc_start: 0.8979 (tt) cc_final: 0.8670 (mt) REVERT: G 104 SER cc_start: 0.9394 (m) cc_final: 0.8879 (p) REVERT: H 45 GLU cc_start: 0.7480 (tt0) cc_final: 0.7243 (tm-30) REVERT: H 104 SER cc_start: 0.8729 (m) cc_final: 0.8223 (p) REVERT: H 106 GLU cc_start: 0.8621 (tt0) cc_final: 0.8169 (tp30) REVERT: I 32 GLU cc_start: 0.8442 (tp30) cc_final: 0.7892 (mm-30) REVERT: I 36 ASP cc_start: 0.8250 (t70) cc_final: 0.7166 (t0) REVERT: I 38 ILE cc_start: 0.8603 (mm) cc_final: 0.8340 (mm) REVERT: I 72 ILE cc_start: 0.7721 (OUTLIER) cc_final: 0.7519 (mm) REVERT: I 95 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8720 (mm-30) REVERT: J 32 GLU cc_start: 0.8835 (tp30) cc_final: 0.8359 (tm-30) REVERT: J 36 ASP cc_start: 0.7957 (t70) cc_final: 0.7610 (t0) REVERT: J 137 TRP cc_start: 0.9036 (t60) cc_final: 0.8660 (t-100) REVERT: J 146 MET cc_start: 0.9576 (mmm) cc_final: 0.9346 (mmm) REVERT: K 1 MET cc_start: 0.7146 (tmm) cc_final: 0.6423 (ttt) REVERT: K 29 ARG cc_start: 0.8587 (mmp80) cc_final: 0.8151 (mmm160) REVERT: K 38 ILE cc_start: 0.9329 (mt) cc_final: 0.8986 (tp) REVERT: K 44 ARG cc_start: 0.7773 (ptm-80) cc_final: 0.7526 (ptm-80) REVERT: K 104 SER cc_start: 0.9115 (m) cc_final: 0.8749 (p) REVERT: K 106 GLU cc_start: 0.8622 (tt0) cc_final: 0.8147 (tp30) REVERT: K 146 MET cc_start: 0.9111 (mmm) cc_final: 0.8861 (tpp) REVERT: K 148 ASN cc_start: 0.8692 (t0) cc_final: 0.8337 (m-40) REVERT: L 15 PHE cc_start: 0.9045 (m-80) cc_final: 0.8744 (m-80) REVERT: L 37 CYS cc_start: 0.9328 (t) cc_final: 0.8746 (t) REVERT: L 98 LYS cc_start: 0.8455 (ttpt) cc_final: 0.7948 (mttp) REVERT: L 104 SER cc_start: 0.9118 (m) cc_final: 0.8352 (p) REVERT: L 135 LYS cc_start: 0.9212 (tttt) cc_final: 0.8866 (mmtt) REVERT: L 138 GLU cc_start: 0.9046 (tp30) cc_final: 0.8687 (mm-30) REVERT: L 148 ASN cc_start: 0.9406 (OUTLIER) cc_final: 0.8767 (m110) REVERT: L 150 PHE cc_start: 0.8292 (OUTLIER) cc_final: 0.7893 (m-80) REVERT: M 58 GLU cc_start: 0.8442 (mp0) cc_final: 0.8155 (mt-10) REVERT: M 104 SER cc_start: 0.9166 (m) cc_final: 0.8701 (p) REVERT: N 32 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8540 (mm-30) REVERT: O 1 MET cc_start: 0.6711 (tpp) cc_final: 0.6229 (ttt) REVERT: O 32 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8545 (mm-30) REVERT: O 126 GLU cc_start: 0.8352 (mt-10) cc_final: 0.8149 (mt-10) REVERT: P 14 ARG cc_start: 0.8573 (mtm-85) cc_final: 0.8326 (mtm-85) REVERT: P 32 GLU cc_start: 0.8494 (tp30) cc_final: 0.7992 (mm-30) REVERT: P 81 LEU cc_start: 0.8996 (tp) cc_final: 0.8742 (tp) REVERT: Q 46 GLU cc_start: 0.8274 (mp0) cc_final: 0.8012 (mp0) REVERT: Q 104 SER cc_start: 0.8655 (m) cc_final: 0.8167 (p) REVERT: Q 106 GLU cc_start: 0.8627 (tt0) cc_final: 0.8178 (tp30) REVERT: R 29 ARG cc_start: 0.8601 (mmp80) cc_final: 0.8169 (mmm160) REVERT: R 37 CYS cc_start: 0.9199 (t) cc_final: 0.8854 (t) REVERT: R 38 ILE cc_start: 0.9380 (OUTLIER) cc_final: 0.9110 (tp) REVERT: R 104 SER cc_start: 0.9118 (m) cc_final: 0.8768 (p) REVERT: R 106 GLU cc_start: 0.8621 (tt0) cc_final: 0.8133 (tp30) REVERT: R 146 MET cc_start: 0.9106 (mmm) cc_final: 0.8834 (tpp) REVERT: R 148 ASN cc_start: 0.8742 (t0) cc_final: 0.8322 (m-40) REVERT: S 23 ASN cc_start: 0.9193 (m-40) cc_final: 0.8840 (m110) REVERT: S 24 HIS cc_start: 0.9234 (t-90) cc_final: 0.8955 (t70) REVERT: S 51 VAL cc_start: 0.9326 (t) cc_final: 0.9073 (m) REVERT: S 80 VAL cc_start: 0.9442 (t) cc_final: 0.9240 (t) REVERT: S 81 LEU cc_start: 0.8959 (mp) cc_final: 0.8606 (mt) REVERT: S 126 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8281 (mt-10) REVERT: T 32 GLU cc_start: 0.8824 (tp30) cc_final: 0.8347 (mm-30) REVERT: T 46 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.8237 (pp20) REVERT: T 57 TRP cc_start: 0.9044 (OUTLIER) cc_final: 0.7690 (t-100) REVERT: T 98 LYS cc_start: 0.9435 (ttmm) cc_final: 0.9185 (ttmm) REVERT: T 137 TRP cc_start: 0.8449 (t60) cc_final: 0.8099 (t-100) REVERT: U 1 MET cc_start: 0.9015 (ttp) cc_final: 0.8744 (ttp) REVERT: U 98 LYS cc_start: 0.9017 (tppp) cc_final: 0.8748 (tppp) REVERT: U 113 PHE cc_start: 0.8900 (t80) cc_final: 0.8692 (t80) REVERT: V 15 PHE cc_start: 0.8964 (m-80) cc_final: 0.8668 (m-80) REVERT: V 37 CYS cc_start: 0.9268 (t) cc_final: 0.8750 (t) REVERT: V 59 ILE cc_start: 0.9192 (mm) cc_final: 0.8847 (mt) REVERT: V 104 SER cc_start: 0.8957 (m) cc_final: 0.8228 (p) REVERT: V 135 LYS cc_start: 0.9246 (tttt) cc_final: 0.8865 (mmtt) REVERT: V 148 ASN cc_start: 0.9447 (OUTLIER) cc_final: 0.9170 (m-40) REVERT: W 32 GLU cc_start: 0.8843 (tp30) cc_final: 0.8298 (tp30) REVERT: W 46 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.8244 (pp20) REVERT: W 70 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.7887 (mt-10) REVERT: W 71 ASP cc_start: 0.8113 (p0) cc_final: 0.7895 (p0) REVERT: W 98 LYS cc_start: 0.9362 (ttmm) cc_final: 0.8933 (tppp) REVERT: W 102 ASN cc_start: 0.8949 (t0) cc_final: 0.8721 (t0) REVERT: W 137 TRP cc_start: 0.8470 (t60) cc_final: 0.8150 (t-100) REVERT: X 45 GLU cc_start: 0.8599 (tp30) cc_final: 0.8124 (tp30) REVERT: X 104 SER cc_start: 0.8928 (m) cc_final: 0.8403 (p) REVERT: X 106 GLU cc_start: 0.8898 (tp30) cc_final: 0.8552 (tt0) REVERT: X 126 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7728 (mt-10) REVERT: Y 104 SER cc_start: 0.8674 (m) cc_final: 0.8150 (p) REVERT: Y 106 GLU cc_start: 0.8624 (tt0) cc_final: 0.8159 (tp30) REVERT: Z 23 ASN cc_start: 0.9186 (m-40) cc_final: 0.8826 (m110) REVERT: Z 24 HIS cc_start: 0.9257 (t-90) cc_final: 0.8965 (t70) REVERT: Z 51 VAL cc_start: 0.9331 (t) cc_final: 0.9077 (m) REVERT: Z 80 VAL cc_start: 0.9440 (t) cc_final: 0.9236 (t) REVERT: Z 81 LEU cc_start: 0.8953 (mp) cc_final: 0.8607 (mt) REVERT: Z 126 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8292 (mt-10) REVERT: 0 2 GLU cc_start: 0.8681 (mp0) cc_final: 0.8340 (mp0) REVERT: 0 32 GLU cc_start: 0.8944 (tp30) cc_final: 0.8266 (tm-30) REVERT: 0 66 LEU cc_start: 0.9281 (tp) cc_final: 0.8881 (tp) REVERT: 0 95 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8039 (mm-30) REVERT: 0 104 SER cc_start: 0.8841 (m) cc_final: 0.8102 (p) REVERT: 0 107 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8826 (mt) REVERT: 0 117 THR cc_start: 0.9293 (p) cc_final: 0.8995 (p) REVERT: 0 145 GLU cc_start: 0.9026 (tm-30) cc_final: 0.8770 (tm-30) REVERT: 1 2 GLU cc_start: 0.8448 (mp0) cc_final: 0.8197 (mp0) REVERT: 1 5 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8243 (mt-10) REVERT: 1 32 GLU cc_start: 0.8688 (tp30) cc_final: 0.8242 (tm-30) REVERT: 1 98 LYS cc_start: 0.9487 (tppp) cc_final: 0.9058 (tppt) REVERT: 1 104 SER cc_start: 0.9077 (p) cc_final: 0.8807 (p) REVERT: 1 126 GLU cc_start: 0.8798 (tp30) cc_final: 0.8444 (mt-10) REVERT: 1 138 GLU cc_start: 0.8200 (tt0) cc_final: 0.7988 (tt0) REVERT: 2 36 ASP cc_start: 0.7990 (t70) cc_final: 0.7384 (t0) REVERT: 2 146 MET cc_start: 0.8978 (tpp) cc_final: 0.8439 (mmm) REVERT: 3 32 GLU cc_start: 0.8727 (tp30) cc_final: 0.8099 (tp30) REVERT: 3 58 GLU cc_start: 0.8357 (mt-10) cc_final: 0.8046 (mt-10) REVERT: 3 104 SER cc_start: 0.9068 (p) cc_final: 0.8826 (p) REVERT: 4 106 GLU cc_start: 0.8529 (tt0) cc_final: 0.8152 (tp30) REVERT: 5 32 GLU cc_start: 0.8966 (tp30) cc_final: 0.8716 (tp30) REVERT: 5 73 ASP cc_start: 0.8431 (OUTLIER) cc_final: 0.8191 (m-30) REVERT: 5 95 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8460 (mm-30) REVERT: 5 134 ASN cc_start: 0.9137 (m-40) cc_final: 0.8913 (m110) REVERT: 5 138 GLU cc_start: 0.9150 (mm-30) cc_final: 0.8933 (mm-30) REVERT: 5 145 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7874 (tp30) REVERT: 6 21 ARG cc_start: 0.8928 (OUTLIER) cc_final: 0.8490 (mtt-85) REVERT: 6 23 ASN cc_start: 0.9279 (m-40) cc_final: 0.8897 (m-40) REVERT: 6 36 ASP cc_start: 0.8840 (t0) cc_final: 0.8604 (t0) REVERT: 6 37 CYS cc_start: 0.9396 (t) cc_final: 0.8743 (t) REVERT: 6 38 ILE cc_start: 0.9455 (OUTLIER) cc_final: 0.9169 (tt) REVERT: 6 95 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7751 (mt-10) REVERT: 6 106 GLU cc_start: 0.8469 (tt0) cc_final: 0.7804 (tp30) REVERT: 6 146 MET cc_start: 0.9000 (mtp) cc_final: 0.8672 (mtp) REVERT: 7 29 ARG cc_start: 0.8622 (mmp80) cc_final: 0.8171 (mmm160) REVERT: 7 37 CYS cc_start: 0.9208 (t) cc_final: 0.8864 (t) REVERT: 7 38 ILE cc_start: 0.9368 (OUTLIER) cc_final: 0.9091 (tp) REVERT: 7 106 GLU cc_start: 0.8621 (tt0) cc_final: 0.8131 (tp30) REVERT: 7 146 MET cc_start: 0.9162 (mmm) cc_final: 0.8902 (tpp) REVERT: 7 148 ASN cc_start: 0.8677 (t0) cc_final: 0.8342 (m-40) REVERT: 8 23 ASN cc_start: 0.9336 (m110) cc_final: 0.9100 (m110) REVERT: 8 80 VAL cc_start: 0.9238 (OUTLIER) cc_final: 0.8960 (p) REVERT: 8 104 SER cc_start: 0.9190 (m) cc_final: 0.8685 (p) REVERT: 9 45 GLU cc_start: 0.8596 (tp30) cc_final: 0.7943 (tp30) REVERT: 9 104 SER cc_start: 0.8953 (m) cc_final: 0.8365 (p) REVERT: 9 106 GLU cc_start: 0.8915 (tp30) cc_final: 0.8550 (tt0) REVERT: 9 126 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7684 (mt-10) REVERT: a 2 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8106 (mt-10) REVERT: a 32 GLU cc_start: 0.8402 (tp30) cc_final: 0.8088 (tp30) REVERT: a 36 ASP cc_start: 0.8233 (t70) cc_final: 0.7198 (t0) REVERT: a 38 ILE cc_start: 0.8544 (mm) cc_final: 0.8288 (mm) REVERT: a 72 ILE cc_start: 0.7729 (OUTLIER) cc_final: 0.7527 (mm) REVERT: a 95 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8726 (mm-30) REVERT: a 122 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.8139 (tm-30) REVERT: a 145 GLU cc_start: 0.7983 (tp30) cc_final: 0.7416 (tp30) REVERT: b 82 ILE cc_start: 0.8753 (mp) cc_final: 0.8286 (mt) REVERT: b 134 ASN cc_start: 0.8008 (p0) cc_final: 0.7792 (p0) REVERT: b 137 TRP cc_start: 0.9027 (t60) cc_final: 0.8724 (t60) REVERT: c 15 PHE cc_start: 0.8656 (m-80) cc_final: 0.8187 (m-80) REVERT: c 122 GLU cc_start: 0.8747 (tp30) cc_final: 0.8218 (tp30) REVERT: c 126 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8292 (mt-10) REVERT: c 135 LYS cc_start: 0.9285 (ttmt) cc_final: 0.8837 (tptt) REVERT: c 138 GLU cc_start: 0.8775 (tp30) cc_final: 0.8295 (tt0) REVERT: c 145 GLU cc_start: 0.9178 (tm-30) cc_final: 0.8345 (tm-30) REVERT: d 32 GLU cc_start: 0.8748 (tp30) cc_final: 0.8242 (mm-30) REVERT: d 95 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8017 (mm-30) REVERT: d 104 SER cc_start: 0.8698 (m) cc_final: 0.7915 (p) REVERT: d 107 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8783 (mm) REVERT: d 145 GLU cc_start: 0.8950 (tm-30) cc_final: 0.8476 (tm-30) REVERT: d 150 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.7590 (t80) REVERT: e 36 ASP cc_start: 0.7938 (t70) cc_final: 0.7465 (t0) REVERT: e 69 LYS cc_start: 0.8570 (ptpp) cc_final: 0.8335 (ptpt) REVERT: e 146 MET cc_start: 0.8948 (tpp) cc_final: 0.8445 (mmm) REVERT: f 23 ASN cc_start: 0.9251 (m-40) cc_final: 0.8878 (m-40) REVERT: f 36 ASP cc_start: 0.8801 (t0) cc_final: 0.8598 (t0) REVERT: f 37 CYS cc_start: 0.9400 (t) cc_final: 0.8782 (t) REVERT: f 106 GLU cc_start: 0.8450 (tt0) cc_final: 0.7839 (tp30) REVERT: g 15 PHE cc_start: 0.8653 (m-80) cc_final: 0.8266 (m-80) REVERT: g 73 ASP cc_start: 0.8464 (m-30) cc_final: 0.8049 (m-30) REVERT: g 91 TYR cc_start: 0.8875 (m-80) cc_final: 0.8402 (m-80) REVERT: g 111 ILE cc_start: 0.9499 (mt) cc_final: 0.9294 (mt) REVERT: g 122 GLU cc_start: 0.8782 (tp30) cc_final: 0.8285 (tp30) REVERT: g 126 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8258 (mt-10) REVERT: g 135 LYS cc_start: 0.9231 (ttmt) cc_final: 0.8735 (tptt) REVERT: g 138 GLU cc_start: 0.8773 (tp30) cc_final: 0.8420 (mm-30) REVERT: h 32 GLU cc_start: 0.8534 (tp30) cc_final: 0.8188 (mm-30) REVERT: h 58 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7231 (mt-10) REVERT: h 106 GLU cc_start: 0.9094 (tp30) cc_final: 0.8795 (tt0) REVERT: h 126 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8166 (mt-10) REVERT: h 138 GLU cc_start: 0.8707 (tp30) cc_final: 0.8417 (tt0) REVERT: i 32 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8470 (mm-30) REVERT: i 45 GLU cc_start: 0.8184 (tm-30) cc_final: 0.7325 (tm-30) REVERT: i 146 MET cc_start: 0.8681 (OUTLIER) cc_final: 0.8100 (mmm) REVERT: i 149 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7555 (tt) REVERT: j 14 ARG cc_start: 0.8340 (mtm-85) cc_final: 0.8115 (mtm-85) REVERT: j 32 GLU cc_start: 0.8520 (tp30) cc_final: 0.7896 (mm-30) REVERT: j 76 ILE cc_start: 0.8849 (tt) cc_final: 0.8594 (mt) REVERT: j 78 ILE cc_start: 0.9105 (mt) cc_final: 0.8818 (mt) REVERT: j 81 LEU cc_start: 0.8961 (tp) cc_final: 0.8668 (tp) REVERT: j 146 MET cc_start: 0.8529 (mmm) cc_final: 0.8218 (mmm) REVERT: k 32 GLU cc_start: 0.8550 (tp30) cc_final: 0.8130 (mm-30) REVERT: k 58 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7218 (mt-10) REVERT: k 106 GLU cc_start: 0.9103 (tp30) cc_final: 0.8768 (tt0) REVERT: k 126 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8224 (mt-10) REVERT: k 138 GLU cc_start: 0.8638 (tp30) cc_final: 0.8324 (tt0) REVERT: k 145 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8424 (tm-30) REVERT: l 73 ASP cc_start: 0.8715 (t0) cc_final: 0.8456 (t0) REVERT: l 95 GLU cc_start: 0.9256 (mm-30) cc_final: 0.8984 (mm-30) REVERT: l 106 GLU cc_start: 0.8547 (tt0) cc_final: 0.8121 (tp30) REVERT: m 32 GLU cc_start: 0.8958 (tp30) cc_final: 0.8725 (tp30) REVERT: m 73 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8167 (m-30) REVERT: m 95 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8459 (mm-30) REVERT: m 106 GLU cc_start: 0.8745 (tt0) cc_final: 0.7904 (tp30) REVERT: m 126 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8489 (mm-30) REVERT: m 145 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7887 (tp30) REVERT: n 2 GLU cc_start: 0.8462 (mp0) cc_final: 0.8215 (mp0) REVERT: n 5 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8245 (mt-10) REVERT: n 32 GLU cc_start: 0.8682 (tp30) cc_final: 0.8234 (tm-30) REVERT: n 95 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8620 (mm-30) REVERT: n 98 LYS cc_start: 0.9493 (tppp) cc_final: 0.9087 (tppt) REVERT: n 104 SER cc_start: 0.9079 (p) cc_final: 0.8799 (p) REVERT: n 126 GLU cc_start: 0.8798 (tp30) cc_final: 0.8439 (mt-10) REVERT: n 138 GLU cc_start: 0.8221 (tt0) cc_final: 0.8000 (tt0) REVERT: o 32 GLU cc_start: 0.8822 (tp30) cc_final: 0.8359 (tm-30) REVERT: o 36 ASP cc_start: 0.7901 (t70) cc_final: 0.7565 (t0) REVERT: o 123 GLN cc_start: 0.8862 (mt0) cc_final: 0.8545 (mt0) REVERT: o 137 TRP cc_start: 0.9044 (t60) cc_final: 0.8673 (t-100) REVERT: p 1 MET cc_start: 0.9017 (ttp) cc_final: 0.8780 (ttp) REVERT: p 71 ASP cc_start: 0.8601 (p0) cc_final: 0.8007 (p0) REVERT: p 95 GLU cc_start: 0.8386 (mm-30) cc_final: 0.8123 (mm-30) REVERT: p 97 SER cc_start: 0.9319 (t) cc_final: 0.8828 (p) REVERT: q 32 GLU cc_start: 0.8885 (tp30) cc_final: 0.8256 (mm-30) REVERT: q 72 ILE cc_start: 0.8799 (OUTLIER) cc_final: 0.8425 (mp) REVERT: q 95 GLU cc_start: 0.8562 (mm-30) cc_final: 0.7974 (mm-30) REVERT: q 104 SER cc_start: 0.8871 (m) cc_final: 0.8338 (p) REVERT: q 107 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8764 (mm) REVERT: q 145 GLU cc_start: 0.9075 (tm-30) cc_final: 0.8598 (tm-30) REVERT: r 5 GLU cc_start: 0.8197 (pt0) cc_final: 0.7947 (mt-10) REVERT: r 36 ASP cc_start: 0.8033 (t70) cc_final: 0.7327 (t0) REVERT: r 138 GLU cc_start: 0.8697 (tp30) cc_final: 0.8401 (mm-30) REVERT: r 146 MET cc_start: 0.8992 (tpp) cc_final: 0.8557 (mmm) REVERT: s 32 GLU cc_start: 0.8825 (tp30) cc_final: 0.8369 (tm-30) REVERT: s 36 ASP cc_start: 0.7942 (t70) cc_final: 0.7599 (t0) REVERT: s 123 GLN cc_start: 0.8861 (mt0) cc_final: 0.8559 (mt0) REVERT: s 137 TRP cc_start: 0.9028 (t60) cc_final: 0.8671 (t-100) REVERT: t 23 ASN cc_start: 0.9188 (m-40) cc_final: 0.8824 (m110) REVERT: t 24 HIS cc_start: 0.9294 (t-90) cc_final: 0.8952 (t70) REVERT: t 40 ARG cc_start: 0.8863 (ttp80) cc_final: 0.8352 (mtm110) REVERT: t 81 LEU cc_start: 0.8953 (mp) cc_final: 0.8613 (mt) REVERT: t 126 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8263 (mt-10) REVERT: t 137 TRP cc_start: 0.8850 (OUTLIER) cc_final: 0.8517 (t-100) REVERT: u 15 PHE cc_start: 0.8982 (m-80) cc_final: 0.8697 (m-80) REVERT: u 59 ILE cc_start: 0.9306 (OUTLIER) cc_final: 0.8953 (mt) REVERT: u 95 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8075 (mm-30) REVERT: u 104 SER cc_start: 0.9052 (m) cc_final: 0.8374 (p) REVERT: u 135 LYS cc_start: 0.9204 (tttt) cc_final: 0.8851 (mmtt) REVERT: u 138 GLU cc_start: 0.9041 (tp30) cc_final: 0.8682 (mm-30) REVERT: u 148 ASN cc_start: 0.9362 (OUTLIER) cc_final: 0.9097 (m-40) REVERT: u 150 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.8075 (m-80) REVERT: v 104 SER cc_start: 0.8965 (m) cc_final: 0.8412 (p) REVERT: v 106 GLU cc_start: 0.8910 (tp30) cc_final: 0.8548 (tt0) REVERT: w 32 GLU cc_start: 0.8398 (tp30) cc_final: 0.8067 (tp30) REVERT: w 36 ASP cc_start: 0.8247 (t70) cc_final: 0.7194 (t0) REVERT: w 38 ILE cc_start: 0.8592 (mm) cc_final: 0.8334 (mm) REVERT: w 95 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8714 (mm-30) REVERT: x 32 GLU cc_start: 0.8800 (tp30) cc_final: 0.8393 (mm-30) REVERT: x 46 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.8254 (pp20) REVERT: x 98 LYS cc_start: 0.9410 (ttmm) cc_final: 0.9076 (ttmm) REVERT: x 102 ASN cc_start: 0.8877 (t0) cc_final: 0.8640 (t0) REVERT: x 135 LYS cc_start: 0.9416 (ttmm) cc_final: 0.9111 (mmtt) REVERT: x 137 TRP cc_start: 0.8627 (t60) cc_final: 0.8069 (t60) REVERT: x 146 MET cc_start: 0.8539 (tpp) cc_final: 0.8023 (tpt) outliers start: 329 outliers final: 166 residues processed: 2305 average time/residue: 0.6446 time to fit residues: 2554.8493 Evaluate side-chains 2099 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1896 time to evaluate : 5.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain B residue 2 GLU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 20 SER Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 72 ILE Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 41 HIS Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain N residue 8 LEU Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain O residue 8 LEU Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 144 ILE Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 61 VAL Chi-restraints excluded: chain W residue 70 GLU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 66 LEU Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 24 HIS Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 0 residue 130 THR Chi-restraints excluded: chain 1 residue 5 GLU Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 111 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 21 ARG Chi-restraints excluded: chain 6 residue 38 ILE Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 6 residue 148 ASN Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 38 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 81 LEU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 59 ILE Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain a residue 72 ILE Chi-restraints excluded: chain a residue 122 GLU Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain d residue 24 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 148 ASN Chi-restraints excluded: chain g residue 27 VAL Chi-restraints excluded: chain g residue 56 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 8 LEU Chi-restraints excluded: chain i residue 109 LYS Chi-restraints excluded: chain i residue 111 ILE Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain i residue 149 LEU Chi-restraints excluded: chain j residue 65 GLU Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 95 GLU Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 53 VAL Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 5 GLU Chi-restraints excluded: chain n residue 11 GLU Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 144 ILE Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 123 GLN Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 113 PHE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 137 TRP Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 10.0000 chunk 98 optimal weight: 2.9990 chunk 496 optimal weight: 10.0000 chunk 635 optimal weight: 0.3980 chunk 492 optimal weight: 7.9990 chunk 733 optimal weight: 6.9990 chunk 486 optimal weight: 7.9990 chunk 867 optimal weight: 6.9990 chunk 542 optimal weight: 6.9990 chunk 528 optimal weight: 2.9990 chunk 400 optimal weight: 4.9990 overall best weight: 3.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 41 HIS ** E 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 102 ASN K 23 ASN ** K 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 41 HIS L 41 HIS L 148 ASN Q 102 ASN Q 132 HIS R 23 ASN ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 102 ASN Y 102 ASN ** Z 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 41 HIS 4 134 ASN 5 24 HIS 6 148 ASN 7 23 ASN ** 8 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 123 GLN f 148 ASN ** t 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8541 moved from start: 1.5126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 71640 Z= 0.329 Angle : 0.666 10.137 96780 Z= 0.347 Chirality : 0.050 0.243 11220 Planarity : 0.005 0.050 12480 Dihedral : 4.729 26.715 9960 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 12.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 5.25 % Allowed : 28.26 % Favored : 66.49 % 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: -0.09 (0.09), residues: 9120 helix: 0.52 (0.08), residues: 4500 sheet: -0.60 (0.12), residues: 1980 loop : -0.33 (0.12), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP d 137 HIS 0.011 0.001 HIS 1 24 PHE 0.036 0.002 PHE u 113 TYR 0.012 0.001 TYR m 91 ARG 0.011 0.001 ARG R 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2449 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 2071 time to evaluate : 5.968 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: A 23 ASN cc_start: 0.9290 (m-40) cc_final: 0.8947 (m-40) REVERT: A 37 CYS cc_start: 0.9263 (t) cc_final: 0.8643 (t) REVERT: A 44 ARG cc_start: 0.8254 (mtm-85) cc_final: 0.7727 (mtp85) REVERT: A 45 GLU cc_start: 0.7987 (pp20) cc_final: 0.7275 (tm-30) REVERT: A 46 GLU cc_start: 0.8191 (mp0) cc_final: 0.7759 (mt-10) REVERT: A 95 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.7705 (mt-10) REVERT: A 106 GLU cc_start: 0.8497 (tt0) cc_final: 0.7972 (tp30) REVERT: A 126 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7806 (mt-10) REVERT: A 146 MET cc_start: 0.9209 (mmm) cc_final: 0.8898 (mmm) REVERT: B 78 ILE cc_start: 0.9137 (mt) cc_final: 0.8810 (mt) REVERT: B 81 LEU cc_start: 0.9095 (tp) cc_final: 0.8864 (tp) REVERT: C 15 PHE cc_start: 0.8665 (m-80) cc_final: 0.8364 (m-80) REVERT: C 37 CYS cc_start: 0.8837 (t) cc_final: 0.8214 (t) REVERT: C 102 ASN cc_start: 0.8980 (t0) cc_final: 0.8746 (t0) REVERT: C 122 GLU cc_start: 0.8706 (tp30) cc_final: 0.8089 (tp30) REVERT: C 126 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8302 (mt-10) REVERT: C 135 LYS cc_start: 0.9210 (ttmt) cc_final: 0.8782 (tptt) REVERT: C 138 GLU cc_start: 0.8836 (tp30) cc_final: 0.8554 (mm-30) REVERT: D 7 LYS cc_start: 0.9150 (mmmt) cc_final: 0.8928 (mmmt) REVERT: D 32 GLU cc_start: 0.8584 (tp30) cc_final: 0.8293 (mm-30) REVERT: D 106 GLU cc_start: 0.9080 (tp30) cc_final: 0.8817 (tt0) REVERT: D 126 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8414 (mt-10) REVERT: D 138 GLU cc_start: 0.8795 (tp30) cc_final: 0.8480 (tt0) REVERT: D 145 GLU cc_start: 0.9128 (tm-30) cc_final: 0.8695 (tp30) REVERT: E 4 TYR cc_start: 0.8979 (m-80) cc_final: 0.8665 (m-10) REVERT: E 32 GLU cc_start: 0.8565 (tp30) cc_final: 0.8002 (mm-30) REVERT: E 106 GLU cc_start: 0.8733 (tt0) cc_final: 0.8238 (tp30) REVERT: E 126 GLU cc_start: 0.7562 (mt-10) cc_final: 0.7344 (mt-10) REVERT: F 32 GLU cc_start: 0.8966 (tp30) cc_final: 0.8679 (tp30) REVERT: F 73 ASP cc_start: 0.8564 (OUTLIER) cc_final: 0.8289 (m-30) REVERT: F 106 GLU cc_start: 0.8824 (tt0) cc_final: 0.8113 (tp30) REVERT: F 126 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8063 (tt0) REVERT: F 138 GLU cc_start: 0.9198 (mm-30) cc_final: 0.8968 (mm-30) REVERT: F 145 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8078 (mm-30) REVERT: G 37 CYS cc_start: 0.8878 (t) cc_final: 0.8547 (t) REVERT: G 44 ARG cc_start: 0.8382 (ttp-110) cc_final: 0.8062 (ttp-110) REVERT: G 46 GLU cc_start: 0.8214 (mp0) cc_final: 0.7728 (pm20) REVERT: G 49 THR cc_start: 0.9201 (OUTLIER) cc_final: 0.8918 (p) REVERT: G 76 ILE cc_start: 0.9009 (tt) cc_final: 0.8763 (mt) REVERT: G 104 SER cc_start: 0.9366 (m) cc_final: 0.8833 (p) REVERT: H 1 MET cc_start: 0.7028 (tmm) cc_final: 0.5974 (ttp) REVERT: I 32 GLU cc_start: 0.8607 (tp30) cc_final: 0.8209 (tm-30) REVERT: I 36 ASP cc_start: 0.8245 (t70) cc_final: 0.7240 (t0) REVERT: I 95 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8671 (mm-30) REVERT: I 122 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7734 (tm-30) REVERT: I 123 GLN cc_start: 0.9102 (mm-40) cc_final: 0.8731 (mp10) REVERT: I 126 GLU cc_start: 0.8107 (tt0) cc_final: 0.7434 (mt-10) REVERT: J 126 GLU cc_start: 0.8533 (mt-10) cc_final: 0.8320 (mt-10) REVERT: J 146 MET cc_start: 0.9551 (mmm) cc_final: 0.9254 (mmm) REVERT: K 29 ARG cc_start: 0.8713 (mmp80) cc_final: 0.8370 (mmm160) REVERT: K 38 ILE cc_start: 0.9360 (OUTLIER) cc_final: 0.9057 (tp) REVERT: K 44 ARG cc_start: 0.7857 (ptm-80) cc_final: 0.7279 (ptm-80) REVERT: K 106 GLU cc_start: 0.8766 (tt0) cc_final: 0.8266 (tp30) REVERT: K 146 MET cc_start: 0.9217 (mmm) cc_final: 0.8874 (tpp) REVERT: K 148 ASN cc_start: 0.8925 (t0) cc_final: 0.8577 (m-40) REVERT: L 15 PHE cc_start: 0.9124 (m-80) cc_final: 0.8877 (m-80) REVERT: L 37 CYS cc_start: 0.9412 (t) cc_final: 0.8759 (t) REVERT: L 98 LYS cc_start: 0.8593 (ttpt) cc_final: 0.8152 (mttp) REVERT: L 104 SER cc_start: 0.9378 (m) cc_final: 0.8738 (p) REVERT: L 138 GLU cc_start: 0.9026 (tp30) cc_final: 0.8343 (tt0) REVERT: M 37 CYS cc_start: 0.8901 (t) cc_final: 0.8575 (t) REVERT: M 46 GLU cc_start: 0.8305 (mp0) cc_final: 0.8046 (pm20) REVERT: M 104 SER cc_start: 0.9131 (m) cc_final: 0.8763 (p) REVERT: N 11 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.8091 (mp0) REVERT: N 49 THR cc_start: 0.9362 (OUTLIER) cc_final: 0.9087 (p) REVERT: N 58 GLU cc_start: 0.8939 (mp0) cc_final: 0.8578 (mp0) REVERT: O 11 GLU cc_start: 0.8319 (OUTLIER) cc_final: 0.8097 (mp0) REVERT: O 49 THR cc_start: 0.9363 (OUTLIER) cc_final: 0.9091 (p) REVERT: O 148 ASN cc_start: 0.8565 (OUTLIER) cc_final: 0.8295 (m-40) REVERT: P 14 ARG cc_start: 0.8443 (mtm-85) cc_final: 0.8156 (mtm-85) REVERT: P 32 GLU cc_start: 0.8776 (tp30) cc_final: 0.8568 (mm-30) REVERT: P 81 LEU cc_start: 0.9150 (tp) cc_final: 0.8916 (tp) REVERT: Q 46 GLU cc_start: 0.8308 (mp0) cc_final: 0.8090 (mp0) REVERT: R 29 ARG cc_start: 0.8723 (mmp80) cc_final: 0.8374 (mmm160) REVERT: R 37 CYS cc_start: 0.9248 (t) cc_final: 0.9013 (t) REVERT: R 38 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9087 (tp) REVERT: R 106 GLU cc_start: 0.8759 (tt0) cc_final: 0.8281 (tp30) REVERT: R 146 MET cc_start: 0.9269 (mmm) cc_final: 0.8903 (tpp) REVERT: S 23 ASN cc_start: 0.9328 (m-40) cc_final: 0.9008 (m110) REVERT: S 24 HIS cc_start: 0.9284 (t-90) cc_final: 0.9081 (t70) REVERT: S 51 VAL cc_start: 0.9355 (t) cc_final: 0.9085 (m) REVERT: S 81 LEU cc_start: 0.9055 (mp) cc_final: 0.8339 (mt) REVERT: S 126 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8383 (mt-10) REVERT: S 145 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.8569 (tp30) REVERT: T 32 GLU cc_start: 0.8904 (tp30) cc_final: 0.8279 (mm-30) REVERT: T 46 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.8287 (pp20) REVERT: T 98 LYS cc_start: 0.9330 (ttmm) cc_final: 0.8596 (tppp) REVERT: T 146 MET cc_start: 0.8433 (tpp) cc_final: 0.8190 (tpp) REVERT: U 82 ILE cc_start: 0.8982 (mp) cc_final: 0.8491 (mt) REVERT: U 95 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8262 (mm-30) REVERT: V 15 PHE cc_start: 0.8971 (m-80) cc_final: 0.8736 (m-80) REVERT: V 37 CYS cc_start: 0.9364 (t) cc_final: 0.8761 (t) REVERT: V 98 LYS cc_start: 0.8796 (tptt) cc_final: 0.8563 (tppt) REVERT: V 104 SER cc_start: 0.9183 (m) cc_final: 0.8346 (p) REVERT: V 138 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8270 (tt0) REVERT: V 148 ASN cc_start: 0.9414 (OUTLIER) cc_final: 0.9098 (m-40) REVERT: W 14 ARG cc_start: 0.7914 (OUTLIER) cc_final: 0.7559 (ptp90) REVERT: W 32 GLU cc_start: 0.8910 (tp30) cc_final: 0.8288 (tp30) REVERT: W 46 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8351 (pp20) REVERT: W 98 LYS cc_start: 0.9355 (ttmm) cc_final: 0.8784 (tppp) REVERT: W 102 ASN cc_start: 0.8946 (t0) cc_final: 0.8702 (t0) REVERT: W 146 MET cc_start: 0.8482 (tpp) cc_final: 0.8279 (tpp) REVERT: X 32 GLU cc_start: 0.8742 (tp30) cc_final: 0.8136 (mm-30) REVERT: X 104 SER cc_start: 0.9156 (m) cc_final: 0.8550 (p) REVERT: X 138 GLU cc_start: 0.8268 (tt0) cc_final: 0.8029 (tt0) REVERT: X 146 MET cc_start: 0.9422 (mmm) cc_final: 0.9209 (mmm) REVERT: Y 4 TYR cc_start: 0.7435 (m-10) cc_final: 0.6329 (m-10) REVERT: Z 23 ASN cc_start: 0.9318 (m-40) cc_final: 0.9000 (m110) REVERT: Z 24 HIS cc_start: 0.9292 (t-90) cc_final: 0.9086 (t70) REVERT: Z 51 VAL cc_start: 0.9361 (t) cc_final: 0.9117 (m) REVERT: Z 81 LEU cc_start: 0.9044 (mp) cc_final: 0.8347 (mt) REVERT: Z 126 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8381 (mt-10) REVERT: Z 145 GLU cc_start: 0.8876 (OUTLIER) cc_final: 0.8566 (tp30) REVERT: 0 32 GLU cc_start: 0.8979 (tp30) cc_final: 0.8253 (tm-30) REVERT: 0 95 GLU cc_start: 0.8574 (mm-30) cc_final: 0.7861 (mm-30) REVERT: 0 98 LYS cc_start: 0.9209 (tppp) cc_final: 0.8860 (tppp) REVERT: 0 104 SER cc_start: 0.8987 (m) cc_final: 0.8503 (p) REVERT: 0 107 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8822 (mt) REVERT: 0 117 THR cc_start: 0.9306 (p) cc_final: 0.9044 (p) REVERT: 0 145 GLU cc_start: 0.9087 (tm-30) cc_final: 0.8698 (tm-30) REVERT: 0 150 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7900 (t80) REVERT: 1 2 GLU cc_start: 0.8335 (mp0) cc_final: 0.8116 (mp0) REVERT: 1 5 GLU cc_start: 0.8605 (OUTLIER) cc_final: 0.8359 (mt-10) REVERT: 1 32 GLU cc_start: 0.8765 (tp30) cc_final: 0.7943 (tp30) REVERT: 1 58 GLU cc_start: 0.8511 (mp0) cc_final: 0.8283 (mt-10) REVERT: 1 95 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8603 (mm-30) REVERT: 1 98 LYS cc_start: 0.9485 (tppp) cc_final: 0.9085 (tppt) REVERT: 1 104 SER cc_start: 0.9051 (p) cc_final: 0.8762 (p) REVERT: 1 126 GLU cc_start: 0.8968 (tp30) cc_final: 0.8450 (mt-10) REVERT: 1 138 GLU cc_start: 0.8258 (tt0) cc_final: 0.7994 (tt0) REVERT: 2 36 ASP cc_start: 0.8016 (t70) cc_final: 0.7505 (t0) REVERT: 2 98 LYS cc_start: 0.9207 (tppp) cc_final: 0.8851 (tppp) REVERT: 2 146 MET cc_start: 0.9099 (tpp) cc_final: 0.8673 (mmm) REVERT: 3 32 GLU cc_start: 0.8890 (tp30) cc_final: 0.8129 (tp30) REVERT: 3 104 SER cc_start: 0.9066 (p) cc_final: 0.8842 (p) REVERT: 3 138 GLU cc_start: 0.8314 (tt0) cc_final: 0.7961 (tt0) REVERT: 4 32 GLU cc_start: 0.8513 (tp30) cc_final: 0.7923 (mm-30) REVERT: 4 49 THR cc_start: 0.8933 (OUTLIER) cc_final: 0.8579 (p) REVERT: 4 72 ILE cc_start: 0.8532 (OUTLIER) cc_final: 0.8044 (mt) REVERT: 4 106 GLU cc_start: 0.8722 (tt0) cc_final: 0.8217 (tp30) REVERT: 5 32 GLU cc_start: 0.8954 (tp30) cc_final: 0.8679 (tp30) REVERT: 5 73 ASP cc_start: 0.8555 (OUTLIER) cc_final: 0.8275 (m-30) REVERT: 5 106 GLU cc_start: 0.8830 (tt0) cc_final: 0.8123 (tp30) REVERT: 5 122 GLU cc_start: 0.8824 (tp30) cc_final: 0.8595 (tp30) REVERT: 5 126 GLU cc_start: 0.8809 (mm-30) cc_final: 0.8403 (mm-30) REVERT: 5 138 GLU cc_start: 0.9198 (mm-30) cc_final: 0.8968 (mm-30) REVERT: 5 145 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7946 (tp30) REVERT: 6 23 ASN cc_start: 0.9294 (m-40) cc_final: 0.8947 (m-40) REVERT: 6 36 ASP cc_start: 0.8948 (t0) cc_final: 0.8610 (t0) REVERT: 6 37 CYS cc_start: 0.9412 (t) cc_final: 0.8877 (t) REVERT: 6 38 ILE cc_start: 0.9524 (OUTLIER) cc_final: 0.9191 (tp) REVERT: 6 45 GLU cc_start: 0.8047 (pp20) cc_final: 0.7732 (tm-30) REVERT: 6 95 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7852 (mt-10) REVERT: 6 106 GLU cc_start: 0.8501 (tt0) cc_final: 0.7969 (tp30) REVERT: 6 126 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7877 (mt-10) REVERT: 6 146 MET cc_start: 0.9088 (mtp) cc_final: 0.8623 (mtp) REVERT: 7 29 ARG cc_start: 0.8725 (mmp80) cc_final: 0.8330 (mmm160) REVERT: 7 37 CYS cc_start: 0.9254 (t) cc_final: 0.9017 (t) REVERT: 7 38 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9074 (tp) REVERT: 7 106 GLU cc_start: 0.8760 (tt0) cc_final: 0.8296 (tp30) REVERT: 7 146 MET cc_start: 0.9331 (mmm) cc_final: 0.9037 (mmm) REVERT: 8 37 CYS cc_start: 0.8855 (t) cc_final: 0.8556 (t) REVERT: 8 49 THR cc_start: 0.9230 (OUTLIER) cc_final: 0.8998 (p) REVERT: 8 104 SER cc_start: 0.9152 (m) cc_final: 0.8772 (p) REVERT: 9 32 GLU cc_start: 0.8776 (tp30) cc_final: 0.8144 (mm-30) REVERT: 9 104 SER cc_start: 0.9165 (m) cc_final: 0.8570 (p) REVERT: 9 146 MET cc_start: 0.9410 (mmm) cc_final: 0.9198 (mmm) REVERT: a 32 GLU cc_start: 0.8535 (tp30) cc_final: 0.8301 (tp30) REVERT: a 36 ASP cc_start: 0.8225 (t70) cc_final: 0.7289 (t0) REVERT: a 38 ILE cc_start: 0.8733 (mm) cc_final: 0.8507 (mm) REVERT: a 95 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8594 (mm-30) REVERT: a 145 GLU cc_start: 0.8237 (tp30) cc_final: 0.7721 (tp30) REVERT: b 82 ILE cc_start: 0.9001 (mp) cc_final: 0.8571 (mt) REVERT: b 134 ASN cc_start: 0.7998 (p0) cc_final: 0.7700 (p0) REVERT: b 137 TRP cc_start: 0.9034 (t60) cc_final: 0.8764 (t60) REVERT: c 15 PHE cc_start: 0.8705 (m-80) cc_final: 0.8430 (m-80) REVERT: c 104 SER cc_start: 0.9400 (m) cc_final: 0.8574 (p) REVERT: c 122 GLU cc_start: 0.8770 (tp30) cc_final: 0.8142 (tp30) REVERT: c 126 GLU cc_start: 0.8764 (mt-10) cc_final: 0.8307 (mt-10) REVERT: c 135 LYS cc_start: 0.9237 (ttmt) cc_final: 0.8781 (tptt) REVERT: c 138 GLU cc_start: 0.8817 (OUTLIER) cc_final: 0.8519 (mm-30) REVERT: c 145 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8342 (tm-30) REVERT: d 32 GLU cc_start: 0.8837 (tp30) cc_final: 0.8240 (tm-30) REVERT: d 72 ILE cc_start: 0.8872 (OUTLIER) cc_final: 0.8590 (mm) REVERT: d 95 GLU cc_start: 0.8537 (mm-30) cc_final: 0.7829 (mm-30) REVERT: d 104 SER cc_start: 0.8892 (m) cc_final: 0.8403 (p) REVERT: d 107 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8901 (mt) REVERT: d 135 LYS cc_start: 0.8793 (tptt) cc_final: 0.8580 (tptt) REVERT: d 150 PHE cc_start: 0.8396 (OUTLIER) cc_final: 0.7936 (t80) REVERT: e 36 ASP cc_start: 0.7842 (t70) cc_final: 0.7434 (t0) REVERT: e 98 LYS cc_start: 0.9198 (tppp) cc_final: 0.8824 (tppp) REVERT: e 146 MET cc_start: 0.9092 (tpp) cc_final: 0.8656 (mmm) REVERT: f 23 ASN cc_start: 0.9288 (m-40) cc_final: 0.8937 (m-40) REVERT: f 36 ASP cc_start: 0.8979 (t0) cc_final: 0.8549 (t0) REVERT: f 37 CYS cc_start: 0.9370 (t) cc_final: 0.8692 (t) REVERT: f 44 ARG cc_start: 0.8271 (mtm-85) cc_final: 0.7933 (mtp85) REVERT: f 106 GLU cc_start: 0.8499 (tt0) cc_final: 0.7987 (tp30) REVERT: f 126 GLU cc_start: 0.8128 (mt-10) cc_final: 0.7795 (mt-10) REVERT: f 146 MET cc_start: 0.8893 (mtp) cc_final: 0.8581 (ttm) REVERT: g 15 PHE cc_start: 0.8805 (m-80) cc_final: 0.8282 (m-80) REVERT: g 37 CYS cc_start: 0.8877 (t) cc_final: 0.8184 (t) REVERT: g 111 ILE cc_start: 0.9537 (mt) cc_final: 0.9315 (mt) REVERT: g 122 GLU cc_start: 0.8796 (tp30) cc_final: 0.8175 (tp30) REVERT: g 126 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8324 (mt-10) REVERT: g 135 LYS cc_start: 0.9227 (ttmt) cc_final: 0.8729 (tptt) REVERT: g 138 GLU cc_start: 0.8827 (tp30) cc_final: 0.8540 (mm-30) REVERT: h 32 GLU cc_start: 0.8639 (tp30) cc_final: 0.8337 (mm-30) REVERT: h 45 GLU cc_start: 0.8145 (tm-30) cc_final: 0.7921 (tm-30) REVERT: h 47 ASP cc_start: 0.7208 (m-30) cc_final: 0.6947 (m-30) REVERT: h 106 GLU cc_start: 0.9107 (tp30) cc_final: 0.8840 (tt0) REVERT: h 126 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8318 (mt-10) REVERT: h 138 GLU cc_start: 0.8818 (tp30) cc_final: 0.8508 (tt0) REVERT: j 76 ILE cc_start: 0.9030 (tt) cc_final: 0.8813 (mt) REVERT: j 78 ILE cc_start: 0.9317 (mt) cc_final: 0.9010 (mt) REVERT: k 32 GLU cc_start: 0.8647 (tp30) cc_final: 0.8319 (mm-30) REVERT: k 44 ARG cc_start: 0.8824 (ptt-90) cc_final: 0.8477 (ptt-90) REVERT: k 47 ASP cc_start: 0.8429 (m-30) cc_final: 0.7817 (m-30) REVERT: k 106 GLU cc_start: 0.9102 (tp30) cc_final: 0.8839 (tt0) REVERT: k 126 GLU cc_start: 0.8657 (mt-10) cc_final: 0.8441 (mt-10) REVERT: k 138 GLU cc_start: 0.8804 (tp30) cc_final: 0.8502 (tt0) REVERT: k 145 GLU cc_start: 0.8883 (tm-30) cc_final: 0.8631 (tm-30) REVERT: l 4 TYR cc_start: 0.8983 (m-80) cc_final: 0.8673 (m-10) REVERT: l 32 GLU cc_start: 0.8531 (tp30) cc_final: 0.7943 (mm-30) REVERT: l 106 GLU cc_start: 0.8738 (tt0) cc_final: 0.8241 (tp30) REVERT: l 126 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7383 (mt-10) REVERT: m 32 GLU cc_start: 0.8986 (tp30) cc_final: 0.8763 (tp30) REVERT: m 73 ASP cc_start: 0.8549 (OUTLIER) cc_final: 0.8245 (m-30) REVERT: m 106 GLU cc_start: 0.8827 (tt0) cc_final: 0.8074 (tp30) REVERT: m 126 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8409 (mm-30) REVERT: n 2 GLU cc_start: 0.8339 (mp0) cc_final: 0.8115 (mp0) REVERT: n 5 GLU cc_start: 0.8623 (OUTLIER) cc_final: 0.8319 (mt-10) REVERT: n 32 GLU cc_start: 0.8763 (tp30) cc_final: 0.7927 (tp30) REVERT: n 95 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8543 (mm-30) REVERT: n 98 LYS cc_start: 0.9483 (tppp) cc_final: 0.9093 (tppt) REVERT: n 126 GLU cc_start: 0.8942 (tp30) cc_final: 0.8456 (mt-10) REVERT: n 138 GLU cc_start: 0.8267 (tt0) cc_final: 0.7989 (tt0) REVERT: o 32 GLU cc_start: 0.8969 (tp30) cc_final: 0.8428 (tm-30) REVERT: o 36 ASP cc_start: 0.7999 (t70) cc_final: 0.7745 (t0) REVERT: o 126 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8175 (mt-10) REVERT: o 137 TRP cc_start: 0.9053 (t60) cc_final: 0.8769 (t-100) REVERT: p 1 MET cc_start: 0.9071 (ttp) cc_final: 0.8685 (ttp) REVERT: p 97 SER cc_start: 0.9212 (t) cc_final: 0.8615 (p) REVERT: q 32 GLU cc_start: 0.8920 (tp30) cc_final: 0.8206 (tm-30) REVERT: q 72 ILE cc_start: 0.8863 (OUTLIER) cc_final: 0.8462 (mp) REVERT: q 95 GLU cc_start: 0.8613 (mm-30) cc_final: 0.7926 (mm-30) REVERT: q 104 SER cc_start: 0.8908 (m) cc_final: 0.8486 (p) REVERT: q 107 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8773 (mm) REVERT: q 145 GLU cc_start: 0.9130 (tm-30) cc_final: 0.8760 (tm-30) REVERT: r 138 GLU cc_start: 0.8715 (tp30) cc_final: 0.8473 (mm-30) REVERT: r 146 MET cc_start: 0.9162 (tpp) cc_final: 0.8747 (mmm) REVERT: s 32 GLU cc_start: 0.8983 (tp30) cc_final: 0.8432 (tm-30) REVERT: s 36 ASP cc_start: 0.8058 (t70) cc_final: 0.7797 (t0) REVERT: s 126 GLU cc_start: 0.8412 (mt-10) cc_final: 0.8133 (mt-10) REVERT: s 137 TRP cc_start: 0.9038 (t60) cc_final: 0.8763 (t-100) REVERT: t 23 ASN cc_start: 0.9380 (m-40) cc_final: 0.9081 (m110) REVERT: t 81 LEU cc_start: 0.9034 (mp) cc_final: 0.8642 (mt) REVERT: t 126 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8326 (mt-10) REVERT: t 145 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8558 (tp30) REVERT: u 37 CYS cc_start: 0.9186 (t) cc_final: 0.8816 (t) REVERT: u 45 GLU cc_start: 0.8265 (pp20) cc_final: 0.7876 (tm-30) REVERT: u 95 GLU cc_start: 0.8410 (mm-30) cc_final: 0.8133 (mm-30) REVERT: u 104 SER cc_start: 0.9251 (m) cc_final: 0.8535 (p) REVERT: u 138 GLU cc_start: 0.8977 (tp30) cc_final: 0.8287 (tt0) REVERT: u 148 ASN cc_start: 0.9342 (t0) cc_final: 0.9073 (m-40) REVERT: u 150 PHE cc_start: 0.8444 (OUTLIER) cc_final: 0.7251 (t80) REVERT: v 32 GLU cc_start: 0.8766 (tp30) cc_final: 0.8125 (mm-30) REVERT: v 104 SER cc_start: 0.9152 (m) cc_final: 0.8560 (p) REVERT: v 106 GLU cc_start: 0.9041 (tp30) cc_final: 0.8768 (tt0) REVERT: v 145 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8674 (tp30) REVERT: v 146 MET cc_start: 0.9418 (mmm) cc_final: 0.9184 (mmm) REVERT: w 24 HIS cc_start: 0.8885 (t-90) cc_final: 0.8644 (t-90) REVERT: w 36 ASP cc_start: 0.8241 (t70) cc_final: 0.7289 (t0) REVERT: w 95 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8583 (mm-30) REVERT: w 122 GLU cc_start: 0.8222 (tm-30) cc_final: 0.7549 (tm-30) REVERT: w 123 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8726 (mp10) REVERT: w 126 GLU cc_start: 0.8112 (tt0) cc_final: 0.7237 (mt-10) REVERT: x 32 GLU cc_start: 0.8833 (tp30) cc_final: 0.8356 (mm-30) REVERT: x 46 GLU cc_start: 0.8571 (OUTLIER) cc_final: 0.8257 (pp20) REVERT: x 98 LYS cc_start: 0.9333 (ttmm) cc_final: 0.8509 (tppp) REVERT: x 137 TRP cc_start: 0.8696 (t60) cc_final: 0.8482 (t-100) REVERT: x 146 MET cc_start: 0.8633 (tpp) cc_final: 0.8177 (tpt) outliers start: 378 outliers final: 249 residues processed: 2293 average time/residue: 0.6487 time to fit residues: 2549.3448 Evaluate side-chains 2237 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1951 time to evaluate : 5.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain A residue 115 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 2 GLU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 20 SER Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 48 ILE Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 83 ARG Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 53 VAL Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 41 HIS Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain N residue 11 GLU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain O residue 11 GLU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 148 ASN Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 82 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 117 THR Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain U residue 35 ILE Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 102 ASN Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 144 ILE Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 95 GLU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 59 ILE Chi-restraints excluded: chain Y residue 66 LEU Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 115 VAL Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 24 HIS Chi-restraints excluded: chain 0 residue 31 VAL Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 0 residue 130 THR Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 1 residue 5 GLU Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 26 LEU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 115 VAL Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 83 ARG Chi-restraints excluded: chain 5 residue 115 VAL Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 38 ILE Chi-restraints excluded: chain 6 residue 48 ILE Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 6 residue 115 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 27 VAL Chi-restraints excluded: chain 7 residue 38 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 116 ILE Chi-restraints excluded: chain 7 residue 149 LEU Chi-restraints excluded: chain 7 residue 152 SER Chi-restraints excluded: chain 8 residue 24 HIS Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 105 LEU Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 115 VAL Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 138 GLU Chi-restraints excluded: chain d residue 24 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 82 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 123 GLN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 59 ILE Chi-restraints excluded: chain f residue 115 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 115 VAL Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 109 LYS Chi-restraints excluded: chain i residue 149 LEU Chi-restraints excluded: chain j residue 65 GLU Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 115 VAL Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 53 VAL Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 5 GLU Chi-restraints excluded: chain n residue 11 GLU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 31 VAL Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain t residue 80 VAL Chi-restraints excluded: chain t residue 111 ILE Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 98 LYS Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 105 LEU Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 51 VAL Chi-restraints excluded: chain w residue 115 VAL Chi-restraints excluded: chain w residue 125 ILE Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 5.9990 chunk 346 optimal weight: 8.9990 chunk 518 optimal weight: 8.9990 chunk 261 optimal weight: 0.9980 chunk 170 optimal weight: 4.9990 chunk 168 optimal weight: 3.9990 chunk 551 optimal weight: 5.9990 chunk 590 optimal weight: 6.9990 chunk 428 optimal weight: 0.0070 chunk 80 optimal weight: 5.9990 chunk 681 optimal weight: 4.9990 overall best weight: 3.0004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN ** E 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 102 ASN J 23 ASN K 23 ASN K 24 HIS ** L 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 41 HIS L 102 ASN L 148 ASN M 41 HIS Q 102 ASN R 23 ASN R 24 HIS U 123 GLN V 102 ASN Y 102 ASN 8 23 ASN 8 41 HIS j 132 HIS l 41 HIS o 23 ASN s 23 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8545 moved from start: 1.5401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 71640 Z= 0.279 Angle : 0.642 10.505 96780 Z= 0.332 Chirality : 0.048 0.239 11220 Planarity : 0.005 0.046 12480 Dihedral : 4.558 22.989 9960 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 4.74 % Allowed : 29.78 % Favored : 65.49 % 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: 0.06 (0.09), residues: 9120 helix: 0.77 (0.08), residues: 4440 sheet: -0.62 (0.11), residues: 2220 loop : -0.35 (0.13), residues: 2460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP p 137 HIS 0.030 0.001 HIS L 41 PHE 0.029 0.002 PHE o 113 TYR 0.016 0.001 TYR 4 4 ARG 0.011 0.001 ARG r 29 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2403 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 2062 time to evaluate : 5.922 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: A 23 ASN cc_start: 0.9324 (m-40) cc_final: 0.8945 (m-40) REVERT: A 37 CYS cc_start: 0.9250 (t) cc_final: 0.8594 (t) REVERT: A 44 ARG cc_start: 0.8292 (mtm-85) cc_final: 0.7209 (mtp85) REVERT: A 45 GLU cc_start: 0.8067 (pp20) cc_final: 0.7465 (tm-30) REVERT: A 46 GLU cc_start: 0.8307 (mp0) cc_final: 0.7879 (mp0) REVERT: A 95 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7763 (mt-10) REVERT: A 106 GLU cc_start: 0.8548 (tt0) cc_final: 0.7984 (tp30) REVERT: A 126 GLU cc_start: 0.8380 (mt-10) cc_final: 0.8046 (mt-10) REVERT: A 146 MET cc_start: 0.9268 (mmm) cc_final: 0.9046 (mmm) REVERT: B 46 GLU cc_start: 0.8337 (mp0) cc_final: 0.8114 (tt0) REVERT: B 78 ILE cc_start: 0.9149 (mt) cc_final: 0.8874 (mt) REVERT: B 81 LEU cc_start: 0.9119 (tp) cc_final: 0.8879 (tp) REVERT: C 15 PHE cc_start: 0.8682 (m-80) cc_final: 0.8184 (m-80) REVERT: C 37 CYS cc_start: 0.8835 (t) cc_final: 0.8151 (t) REVERT: C 98 LYS cc_start: 0.8476 (ttpp) cc_final: 0.8222 (ttmm) REVERT: C 102 ASN cc_start: 0.8924 (t0) cc_final: 0.8614 (t0) REVERT: C 122 GLU cc_start: 0.8660 (tp30) cc_final: 0.8061 (tp30) REVERT: C 126 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8222 (mt-10) REVERT: C 135 LYS cc_start: 0.9208 (ttmt) cc_final: 0.8781 (tptt) REVERT: C 138 GLU cc_start: 0.8842 (OUTLIER) cc_final: 0.8573 (mm-30) REVERT: D 32 GLU cc_start: 0.8593 (tp30) cc_final: 0.8290 (mm-30) REVERT: D 47 ASP cc_start: 0.7635 (m-30) cc_final: 0.7095 (m-30) REVERT: D 98 LYS cc_start: 0.9295 (ttmm) cc_final: 0.8792 (ttmm) REVERT: D 106 GLU cc_start: 0.9049 (tp30) cc_final: 0.8823 (tt0) REVERT: D 126 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8411 (mt-10) REVERT: D 138 GLU cc_start: 0.8807 (tp30) cc_final: 0.8504 (tt0) REVERT: D 145 GLU cc_start: 0.9116 (tm-30) cc_final: 0.8729 (tp30) REVERT: E 4 TYR cc_start: 0.9011 (m-80) cc_final: 0.8646 (m-10) REVERT: E 32 GLU cc_start: 0.8616 (tp30) cc_final: 0.8015 (mm-30) REVERT: E 106 GLU cc_start: 0.8774 (tt0) cc_final: 0.8406 (tp30) REVERT: F 1 MET cc_start: 0.8173 (ptm) cc_final: 0.7601 (ptm) REVERT: F 32 GLU cc_start: 0.9077 (tp30) cc_final: 0.8522 (tp30) REVERT: F 39 VAL cc_start: 0.9361 (p) cc_final: 0.9154 (t) REVERT: F 73 ASP cc_start: 0.8563 (OUTLIER) cc_final: 0.8271 (m-30) REVERT: F 106 GLU cc_start: 0.8836 (tt0) cc_final: 0.8106 (tp30) REVERT: F 126 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8356 (mm-30) REVERT: F 138 GLU cc_start: 0.9117 (mm-30) cc_final: 0.8896 (mm-30) REVERT: F 145 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8075 (mm-30) REVERT: G 37 CYS cc_start: 0.8942 (t) cc_final: 0.8591 (t) REVERT: G 44 ARG cc_start: 0.8569 (ttp-110) cc_final: 0.8298 (ttp-110) REVERT: G 46 GLU cc_start: 0.8287 (mp0) cc_final: 0.7759 (pm20) REVERT: G 49 THR cc_start: 0.9168 (OUTLIER) cc_final: 0.8956 (p) REVERT: G 76 ILE cc_start: 0.8942 (tt) cc_final: 0.8702 (mt) REVERT: G 104 SER cc_start: 0.9366 (m) cc_final: 0.8766 (p) REVERT: H 1 MET cc_start: 0.7248 (tmm) cc_final: 0.6770 (ttp) REVERT: H 73 ASP cc_start: 0.8829 (m-30) cc_final: 0.8629 (m-30) REVERT: H 104 SER cc_start: 0.8822 (m) cc_final: 0.8280 (p) REVERT: H 126 GLU cc_start: 0.8770 (mm-30) cc_final: 0.8325 (mp0) REVERT: I 32 GLU cc_start: 0.8649 (tp30) cc_final: 0.8151 (mm-30) REVERT: I 36 ASP cc_start: 0.8222 (t70) cc_final: 0.7400 (t0) REVERT: I 95 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8570 (mm-30) REVERT: I 122 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7307 (tm-30) REVERT: I 123 GLN cc_start: 0.9052 (mm-40) cc_final: 0.8694 (mp10) REVERT: I 126 GLU cc_start: 0.8174 (tt0) cc_final: 0.7268 (mt-10) REVERT: J 126 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8290 (mt-10) REVERT: J 146 MET cc_start: 0.9533 (mmm) cc_final: 0.9243 (mmm) REVERT: K 29 ARG cc_start: 0.8653 (mmp80) cc_final: 0.8376 (mmm160) REVERT: K 38 ILE cc_start: 0.9357 (OUTLIER) cc_final: 0.9064 (tp) REVERT: K 44 ARG cc_start: 0.7675 (ptm-80) cc_final: 0.7350 (ptm-80) REVERT: K 106 GLU cc_start: 0.8796 (tt0) cc_final: 0.8315 (tp30) REVERT: K 146 MET cc_start: 0.9208 (mmm) cc_final: 0.8779 (tpp) REVERT: K 148 ASN cc_start: 0.8931 (t0) cc_final: 0.8572 (m-40) REVERT: L 37 CYS cc_start: 0.9382 (t) cc_final: 0.8658 (t) REVERT: L 98 LYS cc_start: 0.8691 (ttpt) cc_final: 0.8313 (mttp) REVERT: L 104 SER cc_start: 0.9277 (m) cc_final: 0.8565 (p) REVERT: L 122 GLU cc_start: 0.8811 (tp30) cc_final: 0.7912 (tp30) REVERT: L 126 GLU cc_start: 0.8447 (mt-10) cc_final: 0.7866 (mp0) REVERT: L 138 GLU cc_start: 0.9002 (tp30) cc_final: 0.8661 (mm-30) REVERT: L 150 PHE cc_start: 0.8435 (OUTLIER) cc_final: 0.7224 (t80) REVERT: M 37 CYS cc_start: 0.8926 (t) cc_final: 0.8569 (t) REVERT: M 44 ARG cc_start: 0.8317 (ttp-110) cc_final: 0.8034 (ttm110) REVERT: M 104 SER cc_start: 0.9085 (m) cc_final: 0.8565 (p) REVERT: N 11 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.8001 (mp0) REVERT: N 58 GLU cc_start: 0.8894 (mp0) cc_final: 0.8533 (mp0) REVERT: N 145 GLU cc_start: 0.8753 (tm-30) cc_final: 0.8321 (tp30) REVERT: O 32 GLU cc_start: 0.8817 (mm-30) cc_final: 0.8470 (mm-30) REVERT: O 145 GLU cc_start: 0.8735 (tm-30) cc_final: 0.8333 (tp30) REVERT: O 148 ASN cc_start: 0.8696 (OUTLIER) cc_final: 0.8456 (m-40) REVERT: P 32 GLU cc_start: 0.8776 (tp30) cc_final: 0.8458 (mm-30) REVERT: P 81 LEU cc_start: 0.9158 (tp) cc_final: 0.8907 (tp) REVERT: Q 45 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6937 (tm-30) REVERT: Q 73 ASP cc_start: 0.8744 (m-30) cc_final: 0.8535 (m-30) REVERT: Q 104 SER cc_start: 0.8839 (m) cc_final: 0.8334 (p) REVERT: R 4 TYR cc_start: 0.8452 (m-10) cc_final: 0.7809 (m-10) REVERT: R 29 ARG cc_start: 0.8663 (mmp80) cc_final: 0.8382 (mmm160) REVERT: R 37 CYS cc_start: 0.9210 (t) cc_final: 0.8973 (t) REVERT: R 38 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9088 (tp) REVERT: R 106 GLU cc_start: 0.8808 (tt0) cc_final: 0.8327 (tp30) REVERT: R 146 MET cc_start: 0.9301 (mmm) cc_final: 0.8893 (tpp) REVERT: R 148 ASN cc_start: 0.8904 (t0) cc_final: 0.8111 (m-40) REVERT: S 23 ASN cc_start: 0.9355 (m-40) cc_final: 0.9088 (m110) REVERT: S 36 ASP cc_start: 0.9008 (t0) cc_final: 0.8413 (t0) REVERT: S 51 VAL cc_start: 0.9433 (t) cc_final: 0.9186 (m) REVERT: S 81 LEU cc_start: 0.9046 (mp) cc_final: 0.8294 (mt) REVERT: S 126 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8283 (mt-10) REVERT: S 145 GLU cc_start: 0.8850 (OUTLIER) cc_final: 0.8576 (tp30) REVERT: T 32 GLU cc_start: 0.8785 (tp30) cc_final: 0.8382 (tp30) REVERT: T 46 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8303 (pp20) REVERT: T 146 MET cc_start: 0.8409 (tpp) cc_final: 0.8187 (tpp) REVERT: U 82 ILE cc_start: 0.9043 (mp) cc_final: 0.8572 (mt) REVERT: U 95 GLU cc_start: 0.8388 (mm-30) cc_final: 0.8181 (mm-30) REVERT: V 15 PHE cc_start: 0.9005 (m-80) cc_final: 0.8705 (m-80) REVERT: V 37 CYS cc_start: 0.9390 (t) cc_final: 0.8804 (t) REVERT: V 104 SER cc_start: 0.9168 (m) cc_final: 0.8607 (p) REVERT: V 122 GLU cc_start: 0.8819 (tp30) cc_final: 0.7923 (tp30) REVERT: V 126 GLU cc_start: 0.8491 (mt-10) cc_final: 0.7889 (mp0) REVERT: V 138 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8267 (tt0) REVERT: V 148 ASN cc_start: 0.9421 (OUTLIER) cc_final: 0.9165 (m-40) REVERT: W 14 ARG cc_start: 0.7723 (OUTLIER) cc_final: 0.7483 (ptp90) REVERT: W 32 GLU cc_start: 0.8872 (tp30) cc_final: 0.8356 (mm-30) REVERT: W 70 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7832 (mt-10) REVERT: W 98 LYS cc_start: 0.9328 (ttmm) cc_final: 0.8786 (tppp) REVERT: W 102 ASN cc_start: 0.8992 (t0) cc_final: 0.8738 (t0) REVERT: X 32 GLU cc_start: 0.8774 (tp30) cc_final: 0.8151 (mm-30) REVERT: X 45 GLU cc_start: 0.8301 (tp30) cc_final: 0.7930 (tp30) REVERT: X 104 SER cc_start: 0.9121 (m) cc_final: 0.8521 (p) REVERT: X 122 GLU cc_start: 0.8385 (tp30) cc_final: 0.8043 (tp30) REVERT: X 126 GLU cc_start: 0.8263 (mt-10) cc_final: 0.8058 (mt-10) REVERT: X 146 MET cc_start: 0.9395 (mmm) cc_final: 0.9194 (mmm) REVERT: Y 4 TYR cc_start: 0.7432 (m-10) cc_final: 0.6367 (m-10) REVERT: Y 73 ASP cc_start: 0.8838 (m-30) cc_final: 0.8632 (m-30) REVERT: Y 104 SER cc_start: 0.8878 (m) cc_final: 0.8315 (p) REVERT: Y 122 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8141 (tp30) REVERT: Y 126 GLU cc_start: 0.8727 (mm-30) cc_final: 0.8315 (mp0) REVERT: Z 23 ASN cc_start: 0.9343 (m-40) cc_final: 0.9092 (m110) REVERT: Z 36 ASP cc_start: 0.9047 (t0) cc_final: 0.8382 (t0) REVERT: Z 51 VAL cc_start: 0.9428 (t) cc_final: 0.9195 (m) REVERT: Z 81 LEU cc_start: 0.9037 (mp) cc_final: 0.8297 (mt) REVERT: Z 126 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8278 (mt-10) REVERT: Z 145 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8554 (tp30) REVERT: Z 146 MET cc_start: 0.9332 (mmm) cc_final: 0.8584 (mmm) REVERT: 0 32 GLU cc_start: 0.8944 (tp30) cc_final: 0.8211 (tm-30) REVERT: 0 72 ILE cc_start: 0.8905 (OUTLIER) cc_final: 0.8650 (mm) REVERT: 0 95 GLU cc_start: 0.8457 (mm-30) cc_final: 0.7852 (mm-30) REVERT: 0 104 SER cc_start: 0.9026 (m) cc_final: 0.8477 (p) REVERT: 0 107 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8843 (mt) REVERT: 0 117 THR cc_start: 0.9342 (p) cc_final: 0.9073 (p) REVERT: 0 145 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8654 (tm-30) REVERT: 0 150 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7572 (t80) REVERT: 1 2 GLU cc_start: 0.8317 (mp0) cc_final: 0.8081 (mp0) REVERT: 1 5 GLU cc_start: 0.8581 (OUTLIER) cc_final: 0.8321 (mt-10) REVERT: 1 32 GLU cc_start: 0.8870 (tp30) cc_final: 0.8046 (tp30) REVERT: 1 58 GLU cc_start: 0.8564 (mp0) cc_final: 0.8260 (mt-10) REVERT: 1 95 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8416 (mm-30) REVERT: 1 98 LYS cc_start: 0.9451 (tppp) cc_final: 0.9034 (tppt) REVERT: 1 104 SER cc_start: 0.9104 (p) cc_final: 0.8867 (p) REVERT: 1 126 GLU cc_start: 0.8958 (tp30) cc_final: 0.8493 (mt-10) REVERT: 1 138 GLU cc_start: 0.8335 (tt0) cc_final: 0.7764 (tt0) REVERT: 2 36 ASP cc_start: 0.7982 (t70) cc_final: 0.7658 (t0) REVERT: 2 104 SER cc_start: 0.9052 (p) cc_final: 0.8747 (p) REVERT: 2 107 LEU cc_start: 0.8280 (mp) cc_final: 0.7938 (mp) REVERT: 2 138 GLU cc_start: 0.8628 (tp30) cc_final: 0.8409 (tp30) REVERT: 2 146 MET cc_start: 0.9008 (tpp) cc_final: 0.8799 (mmm) REVERT: 3 32 GLU cc_start: 0.8809 (tp30) cc_final: 0.8139 (tp30) REVERT: 3 95 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8578 (mm-30) REVERT: 3 104 SER cc_start: 0.9055 (p) cc_final: 0.8785 (p) REVERT: 3 126 GLU cc_start: 0.8359 (mt-10) cc_final: 0.7589 (mp0) REVERT: 3 138 GLU cc_start: 0.8471 (tt0) cc_final: 0.8045 (tt0) REVERT: 3 145 GLU cc_start: 0.8973 (tm-30) cc_final: 0.8561 (tm-30) REVERT: 4 32 GLU cc_start: 0.8618 (tp30) cc_final: 0.8010 (mm-30) REVERT: 4 49 THR cc_start: 0.8989 (OUTLIER) cc_final: 0.8670 (p) REVERT: 4 72 ILE cc_start: 0.8488 (OUTLIER) cc_final: 0.8060 (mt) REVERT: 4 106 GLU cc_start: 0.8766 (tt0) cc_final: 0.8418 (tp30) REVERT: 4 126 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7657 (mt-10) REVERT: 5 32 GLU cc_start: 0.9046 (tp30) cc_final: 0.8521 (tp30) REVERT: 5 39 VAL cc_start: 0.9405 (p) cc_final: 0.9200 (t) REVERT: 5 73 ASP cc_start: 0.8561 (OUTLIER) cc_final: 0.8274 (m-30) REVERT: 5 106 GLU cc_start: 0.8844 (tt0) cc_final: 0.8108 (tp30) REVERT: 5 122 GLU cc_start: 0.8712 (tp30) cc_final: 0.8489 (tp30) REVERT: 5 126 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8414 (mm-30) REVERT: 5 138 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8888 (mm-30) REVERT: 5 145 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7815 (tp30) REVERT: 6 36 ASP cc_start: 0.8981 (t0) cc_final: 0.8504 (t0) REVERT: 6 37 CYS cc_start: 0.9447 (t) cc_final: 0.8949 (t) REVERT: 6 38 ILE cc_start: 0.9504 (OUTLIER) cc_final: 0.9189 (tp) REVERT: 6 45 GLU cc_start: 0.8072 (pp20) cc_final: 0.7722 (tm-30) REVERT: 6 95 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7744 (mt-10) REVERT: 6 106 GLU cc_start: 0.8528 (tt0) cc_final: 0.7973 (tp30) REVERT: 6 122 GLU cc_start: 0.8789 (tp30) cc_final: 0.8374 (tp30) REVERT: 6 126 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7785 (mt-10) REVERT: 6 146 MET cc_start: 0.8999 (mtp) cc_final: 0.8739 (mtp) REVERT: 7 4 TYR cc_start: 0.8455 (m-10) cc_final: 0.7807 (m-10) REVERT: 7 29 ARG cc_start: 0.8651 (mmp80) cc_final: 0.8322 (mmm160) REVERT: 7 37 CYS cc_start: 0.9203 (t) cc_final: 0.8988 (t) REVERT: 7 38 ILE cc_start: 0.9387 (OUTLIER) cc_final: 0.9094 (tp) REVERT: 7 106 GLU cc_start: 0.8801 (tt0) cc_final: 0.8318 (tp30) REVERT: 7 146 MET cc_start: 0.9340 (mmm) cc_final: 0.9063 (mmm) REVERT: 7 148 ASN cc_start: 0.8889 (t0) cc_final: 0.8199 (m-40) REVERT: 8 23 ASN cc_start: 0.9390 (OUTLIER) cc_final: 0.9185 (m-40) REVERT: 8 37 CYS cc_start: 0.8832 (t) cc_final: 0.8564 (t) REVERT: 8 49 THR cc_start: 0.9262 (OUTLIER) cc_final: 0.9054 (p) REVERT: 8 80 VAL cc_start: 0.9245 (OUTLIER) cc_final: 0.8973 (p) REVERT: 8 104 SER cc_start: 0.9127 (m) cc_final: 0.8601 (p) REVERT: 9 1 MET cc_start: 0.7638 (ttt) cc_final: 0.7388 (ttp) REVERT: 9 32 GLU cc_start: 0.8828 (tp30) cc_final: 0.8128 (mm-30) REVERT: 9 45 GLU cc_start: 0.8192 (tp30) cc_final: 0.7741 (tp30) REVERT: 9 104 SER cc_start: 0.9160 (m) cc_final: 0.8533 (p) REVERT: 9 106 GLU cc_start: 0.9081 (tp30) cc_final: 0.8810 (tt0) REVERT: 9 138 GLU cc_start: 0.8356 (tt0) cc_final: 0.8133 (tt0) REVERT: 9 146 MET cc_start: 0.9399 (mmm) cc_final: 0.9188 (mmm) REVERT: a 32 GLU cc_start: 0.8682 (tp30) cc_final: 0.8186 (tm-30) REVERT: a 36 ASP cc_start: 0.8225 (t70) cc_final: 0.7361 (t0) REVERT: a 95 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8517 (mm-30) REVERT: a 122 GLU cc_start: 0.8179 (tm-30) cc_final: 0.7401 (tm-30) REVERT: a 126 GLU cc_start: 0.8339 (tt0) cc_final: 0.7229 (mt-10) REVERT: a 145 GLU cc_start: 0.8340 (tp30) cc_final: 0.7867 (tp30) REVERT: b 82 ILE cc_start: 0.9061 (mp) cc_final: 0.8629 (mt) REVERT: b 134 ASN cc_start: 0.7722 (p0) cc_final: 0.7364 (p0) REVERT: b 138 GLU cc_start: 0.8934 (tp30) cc_final: 0.8480 (mm-30) REVERT: c 15 PHE cc_start: 0.8724 (m-80) cc_final: 0.8415 (m-80) REVERT: c 98 LYS cc_start: 0.8638 (ttpp) cc_final: 0.8270 (ttmm) REVERT: c 104 SER cc_start: 0.9374 (m) cc_final: 0.8620 (p) REVERT: c 122 GLU cc_start: 0.8730 (tp30) cc_final: 0.7895 (tp30) REVERT: c 126 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8246 (mt-10) REVERT: c 135 LYS cc_start: 0.9234 (ttmt) cc_final: 0.8789 (tptt) REVERT: c 138 GLU cc_start: 0.8851 (tp30) cc_final: 0.8576 (mm-30) REVERT: c 145 GLU cc_start: 0.9200 (tm-30) cc_final: 0.8467 (tm-30) REVERT: d 32 GLU cc_start: 0.8864 (tp30) cc_final: 0.8275 (tm-30) REVERT: d 72 ILE cc_start: 0.8838 (OUTLIER) cc_final: 0.8578 (mm) REVERT: d 95 GLU cc_start: 0.8510 (mm-30) cc_final: 0.7788 (mm-30) REVERT: d 104 SER cc_start: 0.8883 (m) cc_final: 0.8396 (p) REVERT: d 107 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8903 (mt) REVERT: e 36 ASP cc_start: 0.7836 (t70) cc_final: 0.7531 (t0) REVERT: e 107 LEU cc_start: 0.8328 (mp) cc_final: 0.7930 (mp) REVERT: e 138 GLU cc_start: 0.8621 (tp30) cc_final: 0.8399 (tp30) REVERT: e 146 MET cc_start: 0.9001 (tpp) cc_final: 0.8787 (mmm) REVERT: f 23 ASN cc_start: 0.9306 (m-40) cc_final: 0.8923 (m-40) REVERT: f 36 ASP cc_start: 0.8941 (t0) cc_final: 0.8500 (t0) REVERT: f 37 CYS cc_start: 0.9379 (t) cc_final: 0.8660 (t) REVERT: f 44 ARG cc_start: 0.8279 (mtm-85) cc_final: 0.7948 (mtp85) REVERT: f 106 GLU cc_start: 0.8503 (tt0) cc_final: 0.7996 (tp30) REVERT: f 122 GLU cc_start: 0.8793 (tp30) cc_final: 0.8288 (tp30) REVERT: f 126 GLU cc_start: 0.8388 (mt-10) cc_final: 0.7914 (mt-10) REVERT: g 15 PHE cc_start: 0.8665 (m-80) cc_final: 0.8239 (m-80) REVERT: g 37 CYS cc_start: 0.8836 (t) cc_final: 0.8163 (t) REVERT: g 71 ASP cc_start: 0.9020 (p0) cc_final: 0.8800 (p0) REVERT: g 111 ILE cc_start: 0.9548 (mt) cc_final: 0.9329 (mt) REVERT: g 122 GLU cc_start: 0.8752 (tp30) cc_final: 0.7923 (tp30) REVERT: g 126 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8369 (mt-10) REVERT: g 135 LYS cc_start: 0.9184 (ttmt) cc_final: 0.8750 (tptt) REVERT: g 138 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8508 (mm-30) REVERT: g 145 GLU cc_start: 0.9203 (tm-30) cc_final: 0.8484 (tm-30) REVERT: h 32 GLU cc_start: 0.8589 (tp30) cc_final: 0.8315 (mm-30) REVERT: h 47 ASP cc_start: 0.7110 (m-30) cc_final: 0.6802 (m-30) REVERT: h 104 SER cc_start: 0.9156 (m) cc_final: 0.8640 (p) REVERT: h 106 GLU cc_start: 0.9112 (tp30) cc_final: 0.8824 (tt0) REVERT: h 126 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8347 (mt-10) REVERT: h 138 GLU cc_start: 0.8874 (tp30) cc_final: 0.8553 (tt0) REVERT: h 145 GLU cc_start: 0.8924 (tm-30) cc_final: 0.8698 (tm-30) REVERT: i 58 GLU cc_start: 0.8888 (mp0) cc_final: 0.8528 (mp0) REVERT: i 145 GLU cc_start: 0.8751 (tm-30) cc_final: 0.8293 (tp30) REVERT: j 78 ILE cc_start: 0.9331 (mt) cc_final: 0.9019 (mt) REVERT: k 32 GLU cc_start: 0.8657 (tp30) cc_final: 0.8330 (mm-30) REVERT: k 44 ARG cc_start: 0.8750 (ptt-90) cc_final: 0.7934 (ptm160) REVERT: k 98 LYS cc_start: 0.9227 (ttmm) cc_final: 0.8696 (ttmm) REVERT: k 106 GLU cc_start: 0.9062 (tp30) cc_final: 0.8838 (tt0) REVERT: k 126 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8521 (mt-10) REVERT: k 138 GLU cc_start: 0.8833 (tp30) cc_final: 0.8509 (tt0) REVERT: k 145 GLU cc_start: 0.8877 (tm-30) cc_final: 0.8158 (tm-30) REVERT: l 4 TYR cc_start: 0.9008 (m-80) cc_final: 0.8661 (m-10) REVERT: l 32 GLU cc_start: 0.8621 (tp30) cc_final: 0.8010 (mm-30) REVERT: l 106 GLU cc_start: 0.8780 (tt0) cc_final: 0.8406 (tp30) REVERT: m 32 GLU cc_start: 0.9080 (tp30) cc_final: 0.8539 (tp30) REVERT: m 73 ASP cc_start: 0.8541 (OUTLIER) cc_final: 0.8278 (m-30) REVERT: m 106 GLU cc_start: 0.8835 (tt0) cc_final: 0.8107 (tp30) REVERT: m 126 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8414 (mm-30) REVERT: m 138 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8933 (mm-30) REVERT: n 2 GLU cc_start: 0.8329 (mp0) cc_final: 0.8095 (mp0) REVERT: n 5 GLU cc_start: 0.8580 (OUTLIER) cc_final: 0.8338 (mt-10) REVERT: n 32 GLU cc_start: 0.8865 (tp30) cc_final: 0.8027 (tp30) REVERT: n 95 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8416 (mm-30) REVERT: n 98 LYS cc_start: 0.9422 (tppp) cc_final: 0.9044 (tppt) REVERT: n 126 GLU cc_start: 0.8954 (tp30) cc_final: 0.8498 (mt-10) REVERT: n 138 GLU cc_start: 0.8335 (tt0) cc_final: 0.7757 (tt0) REVERT: o 32 GLU cc_start: 0.8900 (tp30) cc_final: 0.8355 (tm-30) REVERT: o 36 ASP cc_start: 0.7974 (t70) cc_final: 0.7738 (t0) REVERT: o 58 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7889 (mt-10) REVERT: o 126 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8186 (mt-10) REVERT: p 1 MET cc_start: 0.9078 (ttp) cc_final: 0.8847 (ttp) REVERT: p 32 GLU cc_start: 0.8969 (tp30) cc_final: 0.8669 (tp30) REVERT: p 65 GLU cc_start: 0.8906 (tp30) cc_final: 0.8558 (mm-30) REVERT: p 97 SER cc_start: 0.9322 (t) cc_final: 0.8842 (p) REVERT: q 32 GLU cc_start: 0.8873 (tp30) cc_final: 0.8294 (tm-30) REVERT: q 72 ILE cc_start: 0.8857 (OUTLIER) cc_final: 0.8457 (mp) REVERT: q 95 GLU cc_start: 0.8610 (mm-30) cc_final: 0.7957 (mm-30) REVERT: q 104 SER cc_start: 0.8913 (m) cc_final: 0.8325 (p) REVERT: q 107 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8808 (mm) REVERT: q 145 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8695 (tm-30) REVERT: r 36 ASP cc_start: 0.7820 (t70) cc_final: 0.7434 (t0) REVERT: r 138 GLU cc_start: 0.8727 (tp30) cc_final: 0.8371 (mm-30) REVERT: s 32 GLU cc_start: 0.8913 (tp30) cc_final: 0.8362 (tm-30) REVERT: s 36 ASP cc_start: 0.8029 (t70) cc_final: 0.7791 (t0) REVERT: s 58 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7905 (mt-10) REVERT: t 23 ASN cc_start: 0.9273 (m-40) cc_final: 0.9004 (m110) REVERT: t 81 LEU cc_start: 0.9051 (mp) cc_final: 0.8709 (mt) REVERT: t 126 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8507 (tp30) REVERT: t 145 GLU cc_start: 0.8850 (OUTLIER) cc_final: 0.8547 (tp30) REVERT: t 146 MET cc_start: 0.9323 (mmm) cc_final: 0.8571 (mmm) REVERT: u 37 CYS cc_start: 0.9325 (t) cc_final: 0.8798 (t) REVERT: u 95 GLU cc_start: 0.8312 (mm-30) cc_final: 0.8000 (mm-30) REVERT: u 104 SER cc_start: 0.9186 (m) cc_final: 0.8494 (p) REVERT: u 122 GLU cc_start: 0.8806 (tp30) cc_final: 0.7885 (tp30) REVERT: u 126 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7843 (mp0) REVERT: u 138 GLU cc_start: 0.9049 (tp30) cc_final: 0.8726 (mm-30) REVERT: u 148 ASN cc_start: 0.9303 (OUTLIER) cc_final: 0.9071 (m-40) REVERT: u 150 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7290 (t80) REVERT: v 32 GLU cc_start: 0.8804 (tp30) cc_final: 0.8131 (mm-30) REVERT: v 45 GLU cc_start: 0.8369 (tp30) cc_final: 0.7971 (tp30) REVERT: v 104 SER cc_start: 0.9161 (m) cc_final: 0.8521 (p) REVERT: v 106 GLU cc_start: 0.9096 (tp30) cc_final: 0.8726 (tt0) REVERT: v 138 GLU cc_start: 0.8365 (tt0) cc_final: 0.8151 (tt0) REVERT: w 36 ASP cc_start: 0.8291 (t70) cc_final: 0.7530 (t0) REVERT: w 95 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8515 (mm-30) REVERT: w 122 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7277 (tm-30) REVERT: w 123 GLN cc_start: 0.9048 (mm-40) cc_final: 0.8699 (mp10) REVERT: w 126 GLU cc_start: 0.8175 (tt0) cc_final: 0.7253 (mt-10) REVERT: x 14 ARG cc_start: 0.7841 (OUTLIER) cc_final: 0.7589 (ptp90) REVERT: x 32 GLU cc_start: 0.8792 (tp30) cc_final: 0.8328 (mm-30) REVERT: x 46 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8247 (pp20) REVERT: x 98 LYS cc_start: 0.9340 (ttmm) cc_final: 0.8541 (tppp) REVERT: x 137 TRP cc_start: 0.8681 (t60) cc_final: 0.8377 (t-100) outliers start: 341 outliers final: 223 residues processed: 2251 average time/residue: 0.6572 time to fit residues: 2535.4072 Evaluate side-chains 2180 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1916 time to evaluate : 5.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain A residue 148 ASN Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 2 GLU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 117 THR Chi-restraints excluded: chain B residue 119 ASP Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 150 PHE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 11 GLU Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 8 LEU Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 148 ASN Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 65 GLU Chi-restraints excluded: chain P residue 115 VAL Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain Q residue 45 GLU Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain U residue 35 ILE Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 103 LEU Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 70 GLU Chi-restraints excluded: chain W residue 95 GLU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 66 LEU Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 24 HIS Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 1 residue 5 GLU Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 56 SER Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 115 VAL Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 3 ILE Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 38 ILE Chi-restraints excluded: chain 6 residue 48 ILE Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 38 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 116 ILE Chi-restraints excluded: chain 7 residue 149 LEU Chi-restraints excluded: chain 8 residue 23 ASN Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 105 LEU Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain c residue 56 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain d residue 24 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 82 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 116 ILE Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 109 LYS Chi-restraints excluded: chain j residue 65 GLU Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 20 SER Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 48 ILE Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 115 VAL Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 53 VAL Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain m residue 83 ARG Chi-restraints excluded: chain m residue 115 VAL Chi-restraints excluded: chain n residue 5 GLU Chi-restraints excluded: chain n residue 11 GLU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 138 GLU Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 56 SER Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 113 PHE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 135 LYS Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 5.9990 chunk 831 optimal weight: 7.9990 chunk 758 optimal weight: 2.9990 chunk 808 optimal weight: 8.9990 chunk 830 optimal weight: 0.7980 chunk 486 optimal weight: 0.0870 chunk 352 optimal weight: 4.9990 chunk 634 optimal weight: 9.9990 chunk 248 optimal weight: 8.9990 chunk 730 optimal weight: 0.0970 chunk 764 optimal weight: 0.9990 overall best weight: 0.9960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN B 132 HIS ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 102 ASN ** L 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 41 HIS L 102 ASN L 148 ASN P 132 HIS U 41 HIS X 134 ASN 7 23 ASN 9 134 ASN p 123 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8492 moved from start: 1.5509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 71640 Z= 0.196 Angle : 0.610 12.242 96780 Z= 0.315 Chirality : 0.047 0.238 11220 Planarity : 0.004 0.063 12480 Dihedral : 4.321 25.924 9960 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 11.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 3.62 % Allowed : 30.83 % Favored : 65.54 % 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: 0.28 (0.09), residues: 9120 helix: 0.97 (0.09), residues: 4440 sheet: -0.57 (0.11), residues: 2220 loop : -0.24 (0.13), residues: 2460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP g 57 HIS 0.012 0.001 HIS 1 24 PHE 0.029 0.002 PHE u 113 TYR 0.011 0.001 TYR n 4 ARG 0.011 0.001 ARG j 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2380 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 2119 time to evaluate : 5.951 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: A 37 CYS cc_start: 0.9245 (t) cc_final: 0.8608 (t) REVERT: A 45 GLU cc_start: 0.8002 (pp20) cc_final: 0.7656 (tm-30) REVERT: A 46 GLU cc_start: 0.8339 (mp0) cc_final: 0.8111 (mp0) REVERT: A 95 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7678 (mt-10) REVERT: A 106 GLU cc_start: 0.8497 (tt0) cc_final: 0.7934 (tp30) REVERT: A 126 GLU cc_start: 0.8358 (mt-10) cc_final: 0.7987 (mt-10) REVERT: A 146 MET cc_start: 0.9288 (mmm) cc_final: 0.9049 (mmm) REVERT: B 49 THR cc_start: 0.8951 (OUTLIER) cc_final: 0.8655 (t) REVERT: B 76 ILE cc_start: 0.8966 (tt) cc_final: 0.8762 (mt) REVERT: B 78 ILE cc_start: 0.9271 (mt) cc_final: 0.8960 (mt) REVERT: C 15 PHE cc_start: 0.8626 (m-80) cc_final: 0.8372 (m-80) REVERT: C 37 CYS cc_start: 0.8775 (t) cc_final: 0.8080 (t) REVERT: C 102 ASN cc_start: 0.8846 (t0) cc_final: 0.8519 (t0) REVERT: C 122 GLU cc_start: 0.8595 (tp30) cc_final: 0.7704 (tp30) REVERT: C 126 GLU cc_start: 0.8829 (mt-10) cc_final: 0.8338 (mt-10) REVERT: C 135 LYS cc_start: 0.9156 (ttmt) cc_final: 0.8749 (tptt) REVERT: C 138 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8571 (mm-30) REVERT: D 32 GLU cc_start: 0.8498 (tp30) cc_final: 0.8235 (mm-30) REVERT: D 56 SER cc_start: 0.8648 (OUTLIER) cc_final: 0.8281 (t) REVERT: D 98 LYS cc_start: 0.9248 (ttmm) cc_final: 0.8797 (ttmm) REVERT: D 104 SER cc_start: 0.9153 (m) cc_final: 0.8571 (p) REVERT: D 106 GLU cc_start: 0.9043 (tp30) cc_final: 0.8809 (tt0) REVERT: D 126 GLU cc_start: 0.8563 (mt-10) cc_final: 0.8299 (mt-10) REVERT: D 138 GLU cc_start: 0.8796 (tp30) cc_final: 0.8533 (tt0) REVERT: D 145 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8778 (tp30) REVERT: E 4 TYR cc_start: 0.8980 (m-80) cc_final: 0.8642 (m-10) REVERT: E 32 GLU cc_start: 0.8612 (tp30) cc_final: 0.7996 (mm-30) REVERT: E 45 GLU cc_start: 0.8488 (mm-30) cc_final: 0.8265 (mm-30) REVERT: E 106 GLU cc_start: 0.8771 (tt0) cc_final: 0.8391 (tp30) REVERT: F 1 MET cc_start: 0.8363 (ptm) cc_final: 0.7872 (ptm) REVERT: F 32 GLU cc_start: 0.9020 (tp30) cc_final: 0.8589 (tp30) REVERT: F 36 ASP cc_start: 0.8516 (OUTLIER) cc_final: 0.8060 (t0) REVERT: F 73 ASP cc_start: 0.8489 (OUTLIER) cc_final: 0.8183 (m-30) REVERT: F 106 GLU cc_start: 0.8777 (tt0) cc_final: 0.8034 (tp30) REVERT: F 126 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8408 (mm-30) REVERT: F 137 TRP cc_start: 0.8599 (OUTLIER) cc_final: 0.8344 (t-100) REVERT: F 138 GLU cc_start: 0.9112 (mm-30) cc_final: 0.8823 (mm-30) REVERT: F 145 GLU cc_start: 0.8307 (mm-30) cc_final: 0.7963 (tp30) REVERT: G 32 GLU cc_start: 0.9113 (mm-30) cc_final: 0.8871 (mm-30) REVERT: G 37 CYS cc_start: 0.8959 (t) cc_final: 0.8621 (t) REVERT: G 44 ARG cc_start: 0.8546 (ttp-110) cc_final: 0.8286 (ttp-110) REVERT: G 46 GLU cc_start: 0.8254 (mp0) cc_final: 0.7713 (pm20) REVERT: G 98 LYS cc_start: 0.9019 (ttmm) cc_final: 0.8616 (ttmm) REVERT: G 104 SER cc_start: 0.9298 (m) cc_final: 0.8723 (p) REVERT: H 1 MET cc_start: 0.7170 (tmm) cc_final: 0.6793 (ttp) REVERT: H 2 GLU cc_start: 0.8215 (tt0) cc_final: 0.7890 (tt0) REVERT: H 76 ILE cc_start: 0.9188 (tt) cc_final: 0.8902 (pt) REVERT: H 104 SER cc_start: 0.8782 (m) cc_final: 0.8245 (p) REVERT: I 32 GLU cc_start: 0.8650 (tp30) cc_final: 0.8073 (mm-30) REVERT: I 36 ASP cc_start: 0.8141 (t70) cc_final: 0.7376 (t0) REVERT: I 95 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8427 (mm-30) REVERT: I 122 GLU cc_start: 0.8243 (tm-30) cc_final: 0.7688 (tm-30) REVERT: I 126 GLU cc_start: 0.8208 (tt0) cc_final: 0.7495 (mt-10) REVERT: J 38 ILE cc_start: 0.9418 (mm) cc_final: 0.9182 (tp) REVERT: J 82 ILE cc_start: 0.8799 (mp) cc_final: 0.8234 (mt) REVERT: J 126 GLU cc_start: 0.8505 (mt-10) cc_final: 0.8251 (mt-10) REVERT: J 146 MET cc_start: 0.9526 (mmm) cc_final: 0.9180 (mmm) REVERT: K 21 ARG cc_start: 0.8752 (ttt180) cc_final: 0.8361 (mtt180) REVERT: K 29 ARG cc_start: 0.8595 (mmp80) cc_final: 0.8359 (mmm160) REVERT: K 38 ILE cc_start: 0.9330 (mt) cc_final: 0.9068 (tp) REVERT: K 44 ARG cc_start: 0.7746 (ptm-80) cc_final: 0.7389 (ptm-80) REVERT: K 106 GLU cc_start: 0.8815 (tt0) cc_final: 0.8326 (tp30) REVERT: K 146 MET cc_start: 0.9133 (mmm) cc_final: 0.8883 (tpp) REVERT: K 148 ASN cc_start: 0.8781 (t0) cc_final: 0.8456 (m-40) REVERT: L 15 PHE cc_start: 0.8964 (m-80) cc_final: 0.8662 (m-80) REVERT: L 37 CYS cc_start: 0.9370 (t) cc_final: 0.8744 (t) REVERT: L 49 THR cc_start: 0.9348 (m) cc_final: 0.8811 (p) REVERT: L 98 LYS cc_start: 0.8785 (ttpt) cc_final: 0.8264 (mttp) REVERT: L 104 SER cc_start: 0.9264 (m) cc_final: 0.8503 (p) REVERT: L 122 GLU cc_start: 0.8739 (tp30) cc_final: 0.7796 (tp30) REVERT: L 126 GLU cc_start: 0.8457 (mt-10) cc_final: 0.7934 (mp0) REVERT: L 138 GLU cc_start: 0.9023 (tp30) cc_final: 0.8286 (tt0) REVERT: M 37 CYS cc_start: 0.8972 (t) cc_final: 0.8694 (t) REVERT: M 44 ARG cc_start: 0.8312 (ttp-110) cc_final: 0.8031 (ttm110) REVERT: M 98 LYS cc_start: 0.8889 (ttmm) cc_final: 0.8544 (ttmm) REVERT: M 104 SER cc_start: 0.9063 (m) cc_final: 0.8573 (p) REVERT: N 32 GLU cc_start: 0.8731 (mm-30) cc_final: 0.8402 (mm-30) REVERT: N 95 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7634 (mm-30) REVERT: N 145 GLU cc_start: 0.8794 (tm-30) cc_final: 0.8368 (tp30) REVERT: O 32 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8510 (mm-30) REVERT: O 95 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7555 (mm-30) REVERT: O 145 GLU cc_start: 0.8784 (tm-30) cc_final: 0.8396 (tp30) REVERT: P 32 GLU cc_start: 0.8737 (tp30) cc_final: 0.8263 (mm-30) REVERT: Q 73 ASP cc_start: 0.8722 (m-30) cc_final: 0.8499 (m-30) REVERT: Q 104 SER cc_start: 0.8806 (m) cc_final: 0.8320 (p) REVERT: R 4 TYR cc_start: 0.8428 (m-10) cc_final: 0.7807 (m-10) REVERT: R 21 ARG cc_start: 0.8788 (ttt180) cc_final: 0.8398 (mtt180) REVERT: R 29 ARG cc_start: 0.8632 (mmp80) cc_final: 0.8415 (mmm160) REVERT: R 38 ILE cc_start: 0.9343 (mt) cc_final: 0.9097 (tp) REVERT: R 106 GLU cc_start: 0.8868 (tt0) cc_final: 0.8421 (tp30) REVERT: R 146 MET cc_start: 0.9259 (mmm) cc_final: 0.8992 (tpp) REVERT: R 148 ASN cc_start: 0.8798 (t0) cc_final: 0.8088 (m-40) REVERT: S 23 ASN cc_start: 0.9304 (m-40) cc_final: 0.9041 (m110) REVERT: S 36 ASP cc_start: 0.8990 (t0) cc_final: 0.8449 (t0) REVERT: S 51 VAL cc_start: 0.9450 (t) cc_final: 0.9185 (m) REVERT: S 81 LEU cc_start: 0.8962 (mp) cc_final: 0.8091 (mt) REVERT: S 126 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8299 (mt-10) REVERT: S 145 GLU cc_start: 0.8747 (OUTLIER) cc_final: 0.8477 (tp30) REVERT: T 14 ARG cc_start: 0.7651 (OUTLIER) cc_final: 0.7368 (ptp90) REVERT: T 32 GLU cc_start: 0.8779 (tp30) cc_final: 0.8411 (tp30) REVERT: T 98 LYS cc_start: 0.9295 (ttmm) cc_final: 0.8798 (tppp) REVERT: U 82 ILE cc_start: 0.9009 (mp) cc_final: 0.8521 (mt) REVERT: U 126 GLU cc_start: 0.8673 (mt-10) cc_final: 0.8212 (mp0) REVERT: V 15 PHE cc_start: 0.8817 (m-80) cc_final: 0.8566 (m-80) REVERT: V 37 CYS cc_start: 0.9384 (t) cc_final: 0.8763 (t) REVERT: V 104 SER cc_start: 0.9053 (m) cc_final: 0.8281 (p) REVERT: V 106 GLU cc_start: 0.8715 (tt0) cc_final: 0.8419 (tp30) REVERT: V 122 GLU cc_start: 0.8746 (tp30) cc_final: 0.7800 (tp30) REVERT: V 126 GLU cc_start: 0.8475 (mt-10) cc_final: 0.7928 (mp0) REVERT: W 14 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7347 (ptp90) REVERT: W 32 GLU cc_start: 0.8804 (tp30) cc_final: 0.8391 (tp30) REVERT: W 70 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7823 (mt-10) REVERT: W 98 LYS cc_start: 0.9270 (ttmm) cc_final: 0.8720 (tppp) REVERT: W 102 ASN cc_start: 0.8945 (t0) cc_final: 0.8709 (t0) REVERT: X 32 GLU cc_start: 0.8698 (tp30) cc_final: 0.8120 (mm-30) REVERT: X 45 GLU cc_start: 0.8391 (tp30) cc_final: 0.7818 (tp30) REVERT: X 104 SER cc_start: 0.9070 (m) cc_final: 0.8470 (p) REVERT: X 106 GLU cc_start: 0.9098 (tp30) cc_final: 0.8821 (tt0) REVERT: X 122 GLU cc_start: 0.8388 (tp30) cc_final: 0.8021 (tp30) REVERT: X 123 GLN cc_start: 0.8747 (mt0) cc_final: 0.8525 (mt0) REVERT: X 135 LYS cc_start: 0.8966 (mmtp) cc_final: 0.8736 (mmtt) REVERT: X 146 MET cc_start: 0.9408 (mmm) cc_final: 0.9201 (mmm) REVERT: Y 4 TYR cc_start: 0.7457 (m-10) cc_final: 0.6337 (m-10) REVERT: Y 5 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.5977 (tt0) REVERT: Y 104 SER cc_start: 0.8811 (m) cc_final: 0.8298 (p) REVERT: Z 23 ASN cc_start: 0.9293 (m-40) cc_final: 0.9035 (m110) REVERT: Z 36 ASP cc_start: 0.8973 (t0) cc_final: 0.8377 (t0) REVERT: Z 51 VAL cc_start: 0.9453 (t) cc_final: 0.9194 (m) REVERT: Z 81 LEU cc_start: 0.8940 (mp) cc_final: 0.8069 (mt) REVERT: Z 126 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8321 (mt-10) REVERT: Z 146 MET cc_start: 0.9292 (mmm) cc_final: 0.8615 (mmm) REVERT: 0 32 GLU cc_start: 0.8947 (tp30) cc_final: 0.8305 (tm-30) REVERT: 0 72 ILE cc_start: 0.8872 (OUTLIER) cc_final: 0.8617 (mm) REVERT: 0 95 GLU cc_start: 0.8390 (mm-30) cc_final: 0.7760 (mm-30) REVERT: 0 98 LYS cc_start: 0.9296 (tppp) cc_final: 0.8754 (tppp) REVERT: 0 104 SER cc_start: 0.8955 (m) cc_final: 0.8420 (p) REVERT: 0 117 THR cc_start: 0.9287 (p) cc_final: 0.9067 (p) REVERT: 0 145 GLU cc_start: 0.8959 (tm-30) cc_final: 0.8626 (tm-30) REVERT: 0 150 PHE cc_start: 0.8218 (OUTLIER) cc_final: 0.7397 (t80) REVERT: 0 154 ARG cc_start: 0.7602 (ttt90) cc_final: 0.7068 (ttp-170) REVERT: 1 2 GLU cc_start: 0.8232 (mp0) cc_final: 0.7976 (mp0) REVERT: 1 32 GLU cc_start: 0.8847 (tp30) cc_final: 0.8209 (tp30) REVERT: 1 58 GLU cc_start: 0.8555 (mp0) cc_final: 0.8212 (mt-10) REVERT: 1 95 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8362 (mm-30) REVERT: 1 98 LYS cc_start: 0.9429 (tppp) cc_final: 0.9012 (tppt) REVERT: 2 121 LEU cc_start: 0.8982 (tp) cc_final: 0.8519 (tp) REVERT: 3 32 GLU cc_start: 0.8822 (tp30) cc_final: 0.8042 (tp30) REVERT: 3 95 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8323 (mm-30) REVERT: 3 104 SER cc_start: 0.9027 (p) cc_final: 0.8724 (p) REVERT: 3 126 GLU cc_start: 0.8300 (mt-10) cc_final: 0.7503 (mp0) REVERT: 3 138 GLU cc_start: 0.8335 (tt0) cc_final: 0.7684 (tt0) REVERT: 3 145 GLU cc_start: 0.8825 (tm-30) cc_final: 0.8407 (tm-30) REVERT: 4 32 GLU cc_start: 0.8593 (tp30) cc_final: 0.7976 (mm-30) REVERT: 4 49 THR cc_start: 0.8885 (OUTLIER) cc_final: 0.8629 (p) REVERT: 4 72 ILE cc_start: 0.8409 (OUTLIER) cc_final: 0.8007 (mt) REVERT: 4 106 GLU cc_start: 0.8754 (tt0) cc_final: 0.8411 (tp30) REVERT: 4 126 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7764 (mt-10) REVERT: 4 145 GLU cc_start: 0.7897 (pp20) cc_final: 0.7425 (pp20) REVERT: 5 32 GLU cc_start: 0.9035 (tp30) cc_final: 0.8620 (tp30) REVERT: 5 36 ASP cc_start: 0.8485 (OUTLIER) cc_final: 0.8020 (t0) REVERT: 5 73 ASP cc_start: 0.8479 (OUTLIER) cc_final: 0.8185 (m-30) REVERT: 5 106 GLU cc_start: 0.8782 (tt0) cc_final: 0.8032 (tp30) REVERT: 5 126 GLU cc_start: 0.8735 (mm-30) cc_final: 0.8359 (mm-30) REVERT: 5 138 GLU cc_start: 0.9116 (mm-30) cc_final: 0.8816 (mm-30) REVERT: 5 145 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7540 (tp30) REVERT: 6 36 ASP cc_start: 0.8964 (t0) cc_final: 0.8450 (t0) REVERT: 6 37 CYS cc_start: 0.9464 (t) cc_final: 0.8924 (t) REVERT: 6 38 ILE cc_start: 0.9392 (mt) cc_final: 0.9166 (tp) REVERT: 6 45 GLU cc_start: 0.8060 (pp20) cc_final: 0.7831 (tm-30) REVERT: 6 95 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7710 (mt-10) REVERT: 6 106 GLU cc_start: 0.8488 (tt0) cc_final: 0.7885 (tp30) REVERT: 6 122 GLU cc_start: 0.8773 (tp30) cc_final: 0.8261 (tp30) REVERT: 6 126 GLU cc_start: 0.8309 (mt-10) cc_final: 0.7908 (mt-10) REVERT: 6 127 ARG cc_start: 0.8657 (mtm-85) cc_final: 0.8300 (mtm-85) REVERT: 6 146 MET cc_start: 0.9022 (mtp) cc_final: 0.8753 (mtp) REVERT: 7 4 TYR cc_start: 0.8417 (m-10) cc_final: 0.7810 (m-10) REVERT: 7 9 THR cc_start: 0.8988 (m) cc_final: 0.8589 (t) REVERT: 7 21 ARG cc_start: 0.8791 (ttt180) cc_final: 0.8407 (mtt180) REVERT: 7 29 ARG cc_start: 0.8636 (mmp80) cc_final: 0.8398 (mmm160) REVERT: 7 106 GLU cc_start: 0.8835 (tt0) cc_final: 0.8366 (tp30) REVERT: 7 146 MET cc_start: 0.9309 (mmm) cc_final: 0.9002 (mmm) REVERT: 7 148 ASN cc_start: 0.8769 (t0) cc_final: 0.8210 (m-40) REVERT: 8 37 CYS cc_start: 0.8747 (t) cc_final: 0.8448 (t) REVERT: 8 44 ARG cc_start: 0.8216 (ttp-110) cc_final: 0.7601 (ttm-80) REVERT: 8 80 VAL cc_start: 0.9021 (OUTLIER) cc_final: 0.8771 (p) REVERT: 8 98 LYS cc_start: 0.9045 (ttmm) cc_final: 0.8638 (ttmm) REVERT: 8 104 SER cc_start: 0.9103 (m) cc_final: 0.8582 (p) REVERT: 9 32 GLU cc_start: 0.8747 (tp30) cc_final: 0.8117 (mm-30) REVERT: 9 104 SER cc_start: 0.9074 (m) cc_final: 0.8470 (p) REVERT: 9 106 GLU cc_start: 0.9031 (tp30) cc_final: 0.8779 (tt0) REVERT: 9 135 LYS cc_start: 0.8973 (mmtp) cc_final: 0.8723 (mmtt) REVERT: a 32 GLU cc_start: 0.8624 (tp30) cc_final: 0.8163 (tm-30) REVERT: a 36 ASP cc_start: 0.8140 (t70) cc_final: 0.7339 (t0) REVERT: a 95 GLU cc_start: 0.8611 (mm-30) cc_final: 0.8381 (mm-30) REVERT: a 122 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7503 (tm-30) REVERT: a 123 GLN cc_start: 0.9099 (mm-40) cc_final: 0.8825 (mp10) REVERT: a 126 GLU cc_start: 0.8347 (tt0) cc_final: 0.7241 (mt-10) REVERT: a 145 GLU cc_start: 0.8326 (tp30) cc_final: 0.7968 (tp30) REVERT: b 82 ILE cc_start: 0.9052 (mp) cc_final: 0.8608 (mt) REVERT: b 134 ASN cc_start: 0.7436 (OUTLIER) cc_final: 0.7004 (p0) REVERT: b 138 GLU cc_start: 0.8862 (tp30) cc_final: 0.8476 (mm-30) REVERT: c 15 PHE cc_start: 0.8622 (m-80) cc_final: 0.8348 (m-80) REVERT: c 98 LYS cc_start: 0.8724 (ttpp) cc_final: 0.8458 (ttmm) REVERT: c 104 SER cc_start: 0.9334 (m) cc_final: 0.8564 (p) REVERT: c 122 GLU cc_start: 0.8711 (tp30) cc_final: 0.7758 (tp30) REVERT: c 126 GLU cc_start: 0.8827 (mt-10) cc_final: 0.8349 (mt-10) REVERT: c 135 LYS cc_start: 0.9163 (ttmt) cc_final: 0.8753 (tptt) REVERT: c 138 GLU cc_start: 0.8797 (tp30) cc_final: 0.8524 (mm-30) REVERT: c 145 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8376 (tm-30) REVERT: d 32 GLU cc_start: 0.8838 (tp30) cc_final: 0.8250 (tm-30) REVERT: d 98 LYS cc_start: 0.9066 (tppp) cc_final: 0.8462 (tppp) REVERT: d 104 SER cc_start: 0.8791 (m) cc_final: 0.8361 (p) REVERT: d 107 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8807 (mt) REVERT: e 104 SER cc_start: 0.8997 (p) cc_final: 0.8716 (p) REVERT: e 107 LEU cc_start: 0.8255 (mp) cc_final: 0.7843 (mp) REVERT: e 121 LEU cc_start: 0.9074 (tp) cc_final: 0.8711 (tp) REVERT: f 36 ASP cc_start: 0.8538 (t0) cc_final: 0.8266 (t0) REVERT: f 37 CYS cc_start: 0.9383 (t) cc_final: 0.8597 (t) REVERT: f 106 GLU cc_start: 0.8452 (tt0) cc_final: 0.7872 (tp30) REVERT: f 122 GLU cc_start: 0.8733 (tp30) cc_final: 0.8116 (tp30) REVERT: f 126 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8006 (mt-10) REVERT: g 15 PHE cc_start: 0.8675 (m-80) cc_final: 0.8283 (m-80) REVERT: g 37 CYS cc_start: 0.8777 (t) cc_final: 0.8079 (t) REVERT: g 122 GLU cc_start: 0.8711 (tp30) cc_final: 0.7765 (tp30) REVERT: g 126 GLU cc_start: 0.8827 (mt-10) cc_final: 0.8359 (mt-10) REVERT: g 135 LYS cc_start: 0.9133 (ttmt) cc_final: 0.8694 (tptt) REVERT: g 138 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.8529 (mm-30) REVERT: g 145 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8445 (tm-30) REVERT: h 32 GLU cc_start: 0.8511 (tp30) cc_final: 0.8249 (mm-30) REVERT: h 98 LYS cc_start: 0.9263 (ttmm) cc_final: 0.8797 (ttmm) REVERT: h 104 SER cc_start: 0.9178 (m) cc_final: 0.8743 (p) REVERT: h 106 GLU cc_start: 0.9108 (tp30) cc_final: 0.8820 (tt0) REVERT: h 126 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8244 (mt-10) REVERT: h 138 GLU cc_start: 0.8793 (tp30) cc_final: 0.8526 (tt0) REVERT: h 151 LYS cc_start: 0.8499 (mmtp) cc_final: 0.8181 (mmtp) REVERT: i 145 GLU cc_start: 0.8818 (tm-30) cc_final: 0.8350 (tp30) REVERT: j 46 GLU cc_start: 0.8385 (mp0) cc_final: 0.7995 (mp0) REVERT: j 49 THR cc_start: 0.9219 (t) cc_final: 0.8945 (p) REVERT: j 78 ILE cc_start: 0.9146 (mt) cc_final: 0.8906 (mt) REVERT: j 98 LYS cc_start: 0.9012 (mmmm) cc_final: 0.8799 (tppt) REVERT: k 32 GLU cc_start: 0.8599 (tp30) cc_final: 0.8277 (mm-30) REVERT: k 98 LYS cc_start: 0.9198 (ttmm) cc_final: 0.8729 (ttmm) REVERT: k 104 SER cc_start: 0.9136 (m) cc_final: 0.8579 (p) REVERT: k 106 GLU cc_start: 0.9062 (tp30) cc_final: 0.8824 (tt0) REVERT: k 126 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8375 (mt-10) REVERT: k 138 GLU cc_start: 0.8806 (tp30) cc_final: 0.8521 (tt0) REVERT: k 145 GLU cc_start: 0.8795 (tm-30) cc_final: 0.8553 (tm-30) REVERT: l 4 TYR cc_start: 0.8990 (m-80) cc_final: 0.8646 (m-10) REVERT: l 32 GLU cc_start: 0.8614 (tp30) cc_final: 0.7966 (mm-30) REVERT: l 58 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7626 (mt-10) REVERT: l 106 GLU cc_start: 0.8779 (tt0) cc_final: 0.8389 (tp30) REVERT: m 32 GLU cc_start: 0.9068 (tp30) cc_final: 0.8656 (tp30) REVERT: m 36 ASP cc_start: 0.8526 (OUTLIER) cc_final: 0.7937 (t0) REVERT: m 73 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.8187 (m-30) REVERT: m 106 GLU cc_start: 0.8824 (tt0) cc_final: 0.8112 (tp30) REVERT: m 126 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8354 (mm-30) REVERT: m 138 GLU cc_start: 0.9131 (mm-30) cc_final: 0.8818 (mm-30) REVERT: n 2 GLU cc_start: 0.8227 (mp0) cc_final: 0.7984 (mp0) REVERT: n 32 GLU cc_start: 0.8839 (tp30) cc_final: 0.8190 (tp30) REVERT: n 95 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8291 (mm-30) REVERT: n 98 LYS cc_start: 0.9382 (tppp) cc_final: 0.8846 (tppt) REVERT: n 138 GLU cc_start: 0.8306 (tt0) cc_final: 0.7737 (tt0) REVERT: o 36 ASP cc_start: 0.8004 (t70) cc_final: 0.7712 (t0) REVERT: o 126 GLU cc_start: 0.8470 (mt-10) cc_final: 0.8167 (mt-10) REVERT: p 1 MET cc_start: 0.9049 (ttp) cc_final: 0.8828 (ttp) REVERT: p 97 SER cc_start: 0.9306 (t) cc_final: 0.8871 (p) REVERT: q 32 GLU cc_start: 0.8908 (tp30) cc_final: 0.8222 (mm-30) REVERT: q 72 ILE cc_start: 0.8868 (OUTLIER) cc_final: 0.8455 (mp) REVERT: q 95 GLU cc_start: 0.8559 (mm-30) cc_final: 0.7943 (mm-30) REVERT: q 104 SER cc_start: 0.8615 (m) cc_final: 0.8041 (p) REVERT: q 145 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8562 (tm-30) REVERT: r 104 SER cc_start: 0.8875 (p) cc_final: 0.8647 (p) REVERT: r 121 LEU cc_start: 0.9090 (tp) cc_final: 0.8712 (tp) REVERT: r 138 GLU cc_start: 0.8617 (tp30) cc_final: 0.8245 (mm-30) REVERT: r 146 MET cc_start: 0.8651 (mpp) cc_final: 0.8059 (mtp) REVERT: s 36 ASP cc_start: 0.7990 (t70) cc_final: 0.7784 (t0) REVERT: s 126 GLU cc_start: 0.8502 (mt-10) cc_final: 0.7956 (mp0) REVERT: t 15 PHE cc_start: 0.8864 (m-80) cc_final: 0.8652 (m-10) REVERT: t 23 ASN cc_start: 0.9292 (m-40) cc_final: 0.9068 (m110) REVERT: t 36 ASP cc_start: 0.8982 (t0) cc_final: 0.8019 (t0) REVERT: t 51 VAL cc_start: 0.9358 (t) cc_final: 0.9119 (m) REVERT: t 81 LEU cc_start: 0.8982 (mp) cc_final: 0.8566 (mt) REVERT: t 126 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8550 (tp30) REVERT: t 146 MET cc_start: 0.9280 (mmm) cc_final: 0.8574 (mmm) REVERT: u 15 PHE cc_start: 0.8836 (m-80) cc_final: 0.8580 (m-80) REVERT: u 37 CYS cc_start: 0.9302 (t) cc_final: 0.8771 (t) REVERT: u 59 ILE cc_start: 0.9272 (mm) cc_final: 0.8927 (mt) REVERT: u 95 GLU cc_start: 0.8163 (mm-30) cc_final: 0.7795 (mm-30) REVERT: u 104 SER cc_start: 0.9168 (m) cc_final: 0.8407 (p) REVERT: u 122 GLU cc_start: 0.8746 (tp30) cc_final: 0.7763 (tp30) REVERT: u 126 GLU cc_start: 0.8443 (mt-10) cc_final: 0.7907 (mp0) REVERT: u 138 GLU cc_start: 0.9038 (tp30) cc_final: 0.8323 (tt0) REVERT: u 148 ASN cc_start: 0.9236 (OUTLIER) cc_final: 0.9032 (m-40) REVERT: v 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8148 (mm-30) REVERT: v 104 SER cc_start: 0.9060 (m) cc_final: 0.8485 (p) REVERT: v 106 GLU cc_start: 0.9088 (tp30) cc_final: 0.8754 (tt0) REVERT: v 123 GLN cc_start: 0.8587 (mt0) cc_final: 0.8268 (mt0) REVERT: v 126 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8164 (mp0) REVERT: v 135 LYS cc_start: 0.8990 (mmtp) cc_final: 0.8765 (mmtt) REVERT: w 1 MET cc_start: 0.9106 (ttp) cc_final: 0.8878 (ttm) REVERT: w 32 GLU cc_start: 0.8723 (tm-30) cc_final: 0.8510 (tm-30) REVERT: w 36 ASP cc_start: 0.8128 (t70) cc_final: 0.7384 (t0) REVERT: w 95 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8360 (mm-30) REVERT: w 126 GLU cc_start: 0.8213 (tt0) cc_final: 0.7809 (mt-10) REVERT: x 14 ARG cc_start: 0.7663 (OUTLIER) cc_final: 0.7401 (ptp90) REVERT: x 15 PHE cc_start: 0.8726 (m-80) cc_final: 0.8300 (m-80) REVERT: x 32 GLU cc_start: 0.8778 (tp30) cc_final: 0.8327 (mm-30) REVERT: x 46 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.8216 (pp20) REVERT: x 98 LYS cc_start: 0.9292 (ttmm) cc_final: 0.8712 (tppp) REVERT: x 146 MET cc_start: 0.8485 (tpp) cc_final: 0.8237 (tpp) outliers start: 261 outliers final: 160 residues processed: 2250 average time/residue: 0.6677 time to fit residues: 2583.0475 Evaluate side-chains 2151 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1962 time to evaluate : 5.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 117 THR Chi-restraints excluded: chain B residue 119 ASP Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 138 GLU Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 137 TRP Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 107 LEU Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 92 ILE Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 8 LEU Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain O residue 8 LEU Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain S residue 56 SER Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 102 ASN Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 70 GLU Chi-restraints excluded: chain W residue 95 GLU Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Z residue 56 SER Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 150 PHE Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 111 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 3 ILE Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 48 ILE Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 81 LEU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 61 VAL Chi-restraints excluded: chain 9 residue 105 LEU Chi-restraints excluded: chain 9 residue 117 THR Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain d residue 24 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 116 ILE Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 111 ILE Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 20 SER Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 48 ILE Chi-restraints excluded: chain l residue 53 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 150 PHE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 56 SER Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 113 PHE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain t residue 111 ILE Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 61 VAL Chi-restraints excluded: chain v residue 117 THR Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 107 LEU Chi-restraints excluded: chain w residue 135 LYS Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 805 optimal weight: 0.0980 chunk 530 optimal weight: 6.9990 chunk 854 optimal weight: 9.9990 chunk 521 optimal weight: 5.9990 chunk 405 optimal weight: 9.9990 chunk 594 optimal weight: 10.0000 chunk 896 optimal weight: 3.9990 chunk 825 optimal weight: 20.0000 chunk 713 optimal weight: 6.9990 chunk 74 optimal weight: 0.9980 chunk 551 optimal weight: 0.9990 overall best weight: 2.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 ASN ** L 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 ASN R 23 ASN V 148 ASN W 123 GLN X 134 ASN 5 24 HIS 7 24 HIS 7 148 ASN 9 134 ASN b 123 GLN m 24 HIS m 148 ASN p 123 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8538 moved from start: 1.5682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 71640 Z= 0.253 Angle : 0.633 12.113 96780 Z= 0.328 Chirality : 0.048 0.253 11220 Planarity : 0.005 0.054 12480 Dihedral : 4.329 26.586 9960 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 12.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 3.15 % Allowed : 31.89 % Favored : 64.96 % 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: 0.27 (0.09), residues: 9120 helix: 0.96 (0.08), residues: 4500 sheet: -0.53 (0.11), residues: 2220 loop : -0.31 (0.13), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP o 137 HIS 0.010 0.001 HIS 1 24 PHE 0.028 0.002 PHE s 113 TYR 0.014 0.001 TYR K 91 ARG 0.012 0.001 ARG k 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2231 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 2004 time to evaluate : 6.160 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: A 37 CYS cc_start: 0.9281 (t) cc_final: 0.8683 (t) REVERT: A 45 GLU cc_start: 0.8077 (pp20) cc_final: 0.7694 (tm-30) REVERT: A 95 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7698 (mt-10) REVERT: A 106 GLU cc_start: 0.8668 (tt0) cc_final: 0.8178 (tp30) REVERT: A 122 GLU cc_start: 0.8768 (tp30) cc_final: 0.8250 (tp30) REVERT: A 126 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7999 (mt-10) REVERT: A 146 MET cc_start: 0.9337 (mmm) cc_final: 0.9112 (mmm) REVERT: B 78 ILE cc_start: 0.9232 (mt) cc_final: 0.8897 (mt) REVERT: C 15 PHE cc_start: 0.8687 (m-80) cc_final: 0.8247 (m-80) REVERT: C 37 CYS cc_start: 0.8838 (t) cc_final: 0.8117 (t) REVERT: C 102 ASN cc_start: 0.8790 (t0) cc_final: 0.8580 (t0) REVERT: C 122 GLU cc_start: 0.8639 (tp30) cc_final: 0.7734 (tp30) REVERT: C 126 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8283 (mt-10) REVERT: C 135 LYS cc_start: 0.9264 (ttmt) cc_final: 0.8795 (tptt) REVERT: C 138 GLU cc_start: 0.8913 (OUTLIER) cc_final: 0.8617 (mm-30) REVERT: D 32 GLU cc_start: 0.8571 (tp30) cc_final: 0.8279 (mm-30) REVERT: D 56 SER cc_start: 0.8652 (p) cc_final: 0.8254 (t) REVERT: D 98 LYS cc_start: 0.9223 (ttmm) cc_final: 0.8664 (ttmm) REVERT: D 104 SER cc_start: 0.9125 (m) cc_final: 0.8579 (p) REVERT: D 106 GLU cc_start: 0.9062 (tp30) cc_final: 0.8815 (tt0) REVERT: D 126 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8393 (mt-10) REVERT: D 138 GLU cc_start: 0.8873 (tp30) cc_final: 0.8582 (tt0) REVERT: D 145 GLU cc_start: 0.9082 (tm-30) cc_final: 0.8696 (tp30) REVERT: E 32 GLU cc_start: 0.8703 (tp30) cc_final: 0.8045 (mm-30) REVERT: E 72 ILE cc_start: 0.8510 (tt) cc_final: 0.7904 (mm) REVERT: E 106 GLU cc_start: 0.8841 (tt0) cc_final: 0.8434 (tp30) REVERT: F 32 GLU cc_start: 0.8959 (tp30) cc_final: 0.8471 (tp30) REVERT: F 36 ASP cc_start: 0.8544 (OUTLIER) cc_final: 0.8141 (t0) REVERT: F 73 ASP cc_start: 0.8534 (OUTLIER) cc_final: 0.8248 (m-30) REVERT: F 106 GLU cc_start: 0.8838 (tt0) cc_final: 0.8158 (tp30) REVERT: F 126 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8429 (mm-30) REVERT: F 138 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8912 (mm-30) REVERT: F 145 GLU cc_start: 0.8377 (mm-30) cc_final: 0.7916 (tp30) REVERT: G 32 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8815 (mm-30) REVERT: G 37 CYS cc_start: 0.9000 (t) cc_final: 0.8638 (t) REVERT: G 46 GLU cc_start: 0.8321 (mp0) cc_final: 0.7944 (pm20) REVERT: G 104 SER cc_start: 0.9267 (m) cc_final: 0.8652 (p) REVERT: H 1 MET cc_start: 0.7435 (tmm) cc_final: 0.7125 (ttp) REVERT: H 76 ILE cc_start: 0.9198 (tt) cc_final: 0.8922 (pt) REVERT: H 86 THR cc_start: 0.9376 (p) cc_final: 0.9142 (m) REVERT: H 104 SER cc_start: 0.8842 (m) cc_final: 0.8404 (p) REVERT: I 32 GLU cc_start: 0.8696 (tp30) cc_final: 0.8352 (mm-30) REVERT: I 36 ASP cc_start: 0.8190 (t70) cc_final: 0.7439 (t0) REVERT: I 95 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8404 (mm-30) REVERT: I 107 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8472 (mt) REVERT: I 122 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7143 (tm-30) REVERT: I 126 GLU cc_start: 0.8318 (tt0) cc_final: 0.7551 (mt-10) REVERT: J 24 HIS cc_start: 0.8962 (OUTLIER) cc_final: 0.8726 (t-90) REVERT: J 82 ILE cc_start: 0.8912 (mp) cc_final: 0.8407 (mt) REVERT: J 126 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8295 (mt-10) REVERT: J 146 MET cc_start: 0.9499 (mmm) cc_final: 0.9146 (mmm) REVERT: K 29 ARG cc_start: 0.8742 (mmp80) cc_final: 0.8476 (mmm160) REVERT: K 38 ILE cc_start: 0.9353 (mt) cc_final: 0.9064 (tp) REVERT: K 44 ARG cc_start: 0.7790 (ptm-80) cc_final: 0.7419 (ptm-80) REVERT: K 106 GLU cc_start: 0.8831 (tt0) cc_final: 0.8363 (tp30) REVERT: K 146 MET cc_start: 0.9194 (mmm) cc_final: 0.8866 (tpp) REVERT: K 148 ASN cc_start: 0.8954 (t0) cc_final: 0.8585 (m-40) REVERT: L 15 PHE cc_start: 0.8976 (m-80) cc_final: 0.8695 (m-80) REVERT: L 37 CYS cc_start: 0.9369 (t) cc_final: 0.8721 (t) REVERT: L 49 THR cc_start: 0.9359 (m) cc_final: 0.8789 (p) REVERT: L 98 LYS cc_start: 0.8840 (ttpt) cc_final: 0.8300 (mttp) REVERT: L 104 SER cc_start: 0.9277 (m) cc_final: 0.8502 (p) REVERT: L 122 GLU cc_start: 0.8764 (tp30) cc_final: 0.7818 (tp30) REVERT: L 126 GLU cc_start: 0.8455 (mt-10) cc_final: 0.7925 (mp0) REVERT: L 138 GLU cc_start: 0.9067 (tp30) cc_final: 0.8681 (mm-30) REVERT: L 148 ASN cc_start: 0.9351 (OUTLIER) cc_final: 0.8595 (m110) REVERT: M 37 CYS cc_start: 0.9060 (t) cc_final: 0.8749 (t) REVERT: M 44 ARG cc_start: 0.8328 (ttp-110) cc_final: 0.8031 (ttm110) REVERT: M 46 GLU cc_start: 0.8421 (mp0) cc_final: 0.7823 (pm20) REVERT: M 104 SER cc_start: 0.9050 (m) cc_final: 0.8516 (p) REVERT: N 32 GLU cc_start: 0.8781 (mm-30) cc_final: 0.8382 (mm-30) REVERT: N 95 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7847 (mm-30) REVERT: N 145 GLU cc_start: 0.8834 (tm-30) cc_final: 0.8419 (tp30) REVERT: O 32 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8393 (mm-30) REVERT: O 45 GLU cc_start: 0.8045 (tp30) cc_final: 0.7800 (tp30) REVERT: O 145 GLU cc_start: 0.8829 (tm-30) cc_final: 0.8405 (tp30) REVERT: P 32 GLU cc_start: 0.8814 (tp30) cc_final: 0.8578 (mm-30) REVERT: Q 73 ASP cc_start: 0.8760 (m-30) cc_final: 0.8544 (m-30) REVERT: Q 86 THR cc_start: 0.9356 (p) cc_final: 0.9128 (m) REVERT: Q 104 SER cc_start: 0.8896 (m) cc_final: 0.8436 (p) REVERT: R 4 TYR cc_start: 0.8527 (m-10) cc_final: 0.7921 (m-10) REVERT: R 29 ARG cc_start: 0.8729 (mmp80) cc_final: 0.8484 (mmm160) REVERT: R 38 ILE cc_start: 0.9348 (mt) cc_final: 0.9087 (tp) REVERT: R 106 GLU cc_start: 0.8858 (tt0) cc_final: 0.8398 (tp30) REVERT: R 146 MET cc_start: 0.9310 (mmm) cc_final: 0.8991 (tpp) REVERT: R 148 ASN cc_start: 0.8920 (t0) cc_final: 0.8260 (m-40) REVERT: S 23 ASN cc_start: 0.9395 (m-40) cc_final: 0.9088 (m110) REVERT: S 29 ARG cc_start: 0.8185 (mmm-85) cc_final: 0.7898 (mmm160) REVERT: S 36 ASP cc_start: 0.8976 (t0) cc_final: 0.8433 (t0) REVERT: S 81 LEU cc_start: 0.9107 (mp) cc_final: 0.8330 (mt) REVERT: S 126 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8267 (mt-10) REVERT: S 145 GLU cc_start: 0.8781 (OUTLIER) cc_final: 0.8501 (tp30) REVERT: S 146 MET cc_start: 0.9312 (mmm) cc_final: 0.8605 (mmm) REVERT: T 14 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.7393 (ptp90) REVERT: T 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8474 (tp30) REVERT: T 98 LYS cc_start: 0.9299 (ttmm) cc_final: 0.8777 (tppp) REVERT: U 82 ILE cc_start: 0.8994 (mp) cc_final: 0.8494 (mt) REVERT: V 37 CYS cc_start: 0.9377 (t) cc_final: 0.8764 (t) REVERT: V 104 SER cc_start: 0.9096 (m) cc_final: 0.8397 (p) REVERT: V 122 GLU cc_start: 0.8753 (tp30) cc_final: 0.7786 (tp30) REVERT: V 126 GLU cc_start: 0.8463 (mt-10) cc_final: 0.7921 (mp0) REVERT: W 14 ARG cc_start: 0.7638 (OUTLIER) cc_final: 0.7418 (ptp90) REVERT: W 32 GLU cc_start: 0.8884 (tp30) cc_final: 0.8547 (tp30) REVERT: W 70 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7783 (mt-10) REVERT: W 98 LYS cc_start: 0.9302 (ttmm) cc_final: 0.8691 (tppp) REVERT: W 102 ASN cc_start: 0.8943 (t0) cc_final: 0.8693 (t0) REVERT: W 123 GLN cc_start: 0.8604 (OUTLIER) cc_final: 0.8104 (mt0) REVERT: X 15 PHE cc_start: 0.8652 (m-80) cc_final: 0.8351 (m-80) REVERT: X 32 GLU cc_start: 0.8777 (tp30) cc_final: 0.8132 (mm-30) REVERT: X 104 SER cc_start: 0.9105 (m) cc_final: 0.8539 (p) REVERT: X 106 GLU cc_start: 0.9044 (tp30) cc_final: 0.8773 (tt0) REVERT: X 122 GLU cc_start: 0.8506 (tp30) cc_final: 0.7824 (tp30) REVERT: X 123 GLN cc_start: 0.8791 (mt0) cc_final: 0.8527 (mt0) REVERT: X 126 GLU cc_start: 0.8277 (mt-10) cc_final: 0.8003 (mp0) REVERT: X 146 MET cc_start: 0.9479 (mmm) cc_final: 0.9246 (mmm) REVERT: Y 4 TYR cc_start: 0.7619 (m-10) cc_final: 0.6576 (m-10) REVERT: Y 5 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6053 (tt0) REVERT: Y 86 THR cc_start: 0.9360 (p) cc_final: 0.9130 (m) REVERT: Y 104 SER cc_start: 0.8897 (m) cc_final: 0.8462 (p) REVERT: Z 23 ASN cc_start: 0.9390 (m-40) cc_final: 0.9080 (m110) REVERT: Z 36 ASP cc_start: 0.8873 (t0) cc_final: 0.8295 (t0) REVERT: Z 81 LEU cc_start: 0.9094 (mp) cc_final: 0.8297 (mt) REVERT: Z 126 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8299 (mt-10) REVERT: Z 146 MET cc_start: 0.9275 (mmm) cc_final: 0.8774 (mmm) REVERT: 0 32 GLU cc_start: 0.8925 (tp30) cc_final: 0.8246 (tm-30) REVERT: 0 72 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8678 (mm) REVERT: 0 95 GLU cc_start: 0.8514 (mm-30) cc_final: 0.7844 (mm-30) REVERT: 0 98 LYS cc_start: 0.9262 (tppp) cc_final: 0.8619 (tppp) REVERT: 0 104 SER cc_start: 0.8956 (m) cc_final: 0.8431 (p) REVERT: 0 117 THR cc_start: 0.9329 (p) cc_final: 0.9068 (p) REVERT: 0 145 GLU cc_start: 0.9010 (tm-30) cc_final: 0.8619 (tm-30) REVERT: 1 2 GLU cc_start: 0.8205 (mp0) cc_final: 0.7946 (mp0) REVERT: 1 32 GLU cc_start: 0.8852 (tp30) cc_final: 0.8200 (tp30) REVERT: 1 95 GLU cc_start: 0.8713 (mm-30) cc_final: 0.8364 (mm-30) REVERT: 1 98 LYS cc_start: 0.9406 (tppp) cc_final: 0.9019 (tppt) REVERT: 1 125 ILE cc_start: 0.9116 (tp) cc_final: 0.8880 (tp) REVERT: 1 138 GLU cc_start: 0.8472 (tt0) cc_final: 0.7869 (tt0) REVERT: 1 145 GLU cc_start: 0.8720 (tt0) cc_final: 0.8517 (tt0) REVERT: 2 146 MET cc_start: 0.9454 (mmm) cc_final: 0.9043 (mmm) REVERT: 3 2 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.8104 (mt-10) REVERT: 3 32 GLU cc_start: 0.8848 (tp30) cc_final: 0.8173 (tp30) REVERT: 3 95 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8318 (mm-30) REVERT: 3 104 SER cc_start: 0.9085 (p) cc_final: 0.8869 (p) REVERT: 3 126 GLU cc_start: 0.8362 (mt-10) cc_final: 0.7670 (mp0) REVERT: 3 138 GLU cc_start: 0.8478 (tt0) cc_final: 0.7806 (tt0) REVERT: 3 145 GLU cc_start: 0.8945 (tm-30) cc_final: 0.8578 (tm-30) REVERT: 4 32 GLU cc_start: 0.8673 (tp30) cc_final: 0.8012 (mm-30) REVERT: 4 49 THR cc_start: 0.8901 (OUTLIER) cc_final: 0.8700 (p) REVERT: 4 72 ILE cc_start: 0.8504 (OUTLIER) cc_final: 0.8123 (mt) REVERT: 4 98 LYS cc_start: 0.9059 (tppt) cc_final: 0.8816 (tppt) REVERT: 4 106 GLU cc_start: 0.8843 (tt0) cc_final: 0.8462 (tp30) REVERT: 4 126 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7933 (mt-10) REVERT: 5 32 GLU cc_start: 0.9020 (tp30) cc_final: 0.8588 (tp30) REVERT: 5 36 ASP cc_start: 0.8528 (OUTLIER) cc_final: 0.8005 (t0) REVERT: 5 73 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8228 (m-30) REVERT: 5 106 GLU cc_start: 0.8814 (tt0) cc_final: 0.8123 (tp30) REVERT: 5 126 GLU cc_start: 0.8752 (mm-30) cc_final: 0.8400 (mm-30) REVERT: 5 137 TRP cc_start: 0.8701 (OUTLIER) cc_final: 0.7533 (t60) REVERT: 5 138 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8931 (mm-30) REVERT: 5 145 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7688 (tp30) REVERT: 6 36 ASP cc_start: 0.8798 (t0) cc_final: 0.8411 (t0) REVERT: 6 37 CYS cc_start: 0.9439 (t) cc_final: 0.8907 (t) REVERT: 6 38 ILE cc_start: 0.9420 (mt) cc_final: 0.9157 (tp) REVERT: 6 45 GLU cc_start: 0.8119 (pp20) cc_final: 0.7761 (tm-30) REVERT: 6 95 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7786 (mt-10) REVERT: 6 106 GLU cc_start: 0.8635 (tt0) cc_final: 0.8125 (tp30) REVERT: 6 122 GLU cc_start: 0.8780 (tp30) cc_final: 0.8295 (tp30) REVERT: 6 126 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7749 (mt-10) REVERT: 7 4 TYR cc_start: 0.8514 (m-10) cc_final: 0.7913 (m-10) REVERT: 7 9 THR cc_start: 0.8948 (m) cc_final: 0.8525 (t) REVERT: 7 29 ARG cc_start: 0.8722 (mmp80) cc_final: 0.8463 (mmm160) REVERT: 7 106 GLU cc_start: 0.8866 (tt0) cc_final: 0.8402 (tp30) REVERT: 7 146 MET cc_start: 0.9355 (mmm) cc_final: 0.9069 (mmm) REVERT: 7 148 ASN cc_start: 0.8798 (OUTLIER) cc_final: 0.8339 (m-40) REVERT: 8 37 CYS cc_start: 0.8886 (t) cc_final: 0.8612 (t) REVERT: 8 44 ARG cc_start: 0.8177 (ttp-110) cc_final: 0.7596 (ttm-80) REVERT: 8 104 SER cc_start: 0.9078 (m) cc_final: 0.8527 (p) REVERT: 9 15 PHE cc_start: 0.8641 (m-80) cc_final: 0.8345 (m-80) REVERT: 9 32 GLU cc_start: 0.8885 (tp30) cc_final: 0.8154 (mm-30) REVERT: 9 104 SER cc_start: 0.9174 (m) cc_final: 0.8545 (p) REVERT: 9 106 GLU cc_start: 0.9014 (tp30) cc_final: 0.8774 (tt0) REVERT: 9 122 GLU cc_start: 0.8417 (tp30) cc_final: 0.7896 (tp30) REVERT: 9 126 GLU cc_start: 0.8340 (mt-10) cc_final: 0.7976 (mp0) REVERT: 9 135 LYS cc_start: 0.9038 (mmtp) cc_final: 0.8787 (mmtt) REVERT: a 32 GLU cc_start: 0.8668 (tp30) cc_final: 0.8072 (tp30) REVERT: a 36 ASP cc_start: 0.8193 (t70) cc_final: 0.7372 (t0) REVERT: a 95 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8346 (mm-30) REVERT: a 107 LEU cc_start: 0.8914 (mm) cc_final: 0.8557 (mt) REVERT: a 145 GLU cc_start: 0.8401 (tp30) cc_final: 0.8044 (tp30) REVERT: a 146 MET cc_start: 0.9480 (mmm) cc_final: 0.8916 (mmm) REVERT: b 82 ILE cc_start: 0.9064 (mp) cc_final: 0.8617 (mt) REVERT: b 126 GLU cc_start: 0.8685 (mt-10) cc_final: 0.8236 (mp0) REVERT: b 134 ASN cc_start: 0.7480 (OUTLIER) cc_final: 0.7034 (p0) REVERT: b 138 GLU cc_start: 0.8954 (tp30) cc_final: 0.8566 (mm-30) REVERT: c 15 PHE cc_start: 0.8669 (m-80) cc_final: 0.8424 (m-80) REVERT: c 98 LYS cc_start: 0.8833 (ttpp) cc_final: 0.8536 (ttmm) REVERT: c 104 SER cc_start: 0.9208 (m) cc_final: 0.8597 (p) REVERT: c 122 GLU cc_start: 0.8745 (tp30) cc_final: 0.7787 (tp30) REVERT: c 126 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8237 (mt-10) REVERT: c 135 LYS cc_start: 0.9196 (ttmt) cc_final: 0.8752 (tptt) REVERT: c 138 GLU cc_start: 0.8920 (OUTLIER) cc_final: 0.8634 (mm-30) REVERT: c 145 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8384 (tm-30) REVERT: d 1 MET cc_start: 0.9230 (ttm) cc_final: 0.8931 (mtp) REVERT: d 32 GLU cc_start: 0.8841 (tp30) cc_final: 0.8332 (tm-30) REVERT: d 72 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8577 (mm) REVERT: d 98 LYS cc_start: 0.8979 (tppp) cc_final: 0.8449 (tppp) REVERT: d 104 SER cc_start: 0.8698 (m) cc_final: 0.8352 (p) REVERT: d 107 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8810 (mt) REVERT: e 107 LEU cc_start: 0.8321 (mp) cc_final: 0.7918 (mp) REVERT: e 146 MET cc_start: 0.9444 (mmm) cc_final: 0.9034 (mmm) REVERT: f 37 CYS cc_start: 0.9385 (t) cc_final: 0.8597 (t) REVERT: f 106 GLU cc_start: 0.8397 (tt0) cc_final: 0.7829 (tp30) REVERT: f 122 GLU cc_start: 0.8747 (tp30) cc_final: 0.8177 (tp30) REVERT: f 126 GLU cc_start: 0.8358 (mt-10) cc_final: 0.7835 (mt-10) REVERT: g 15 PHE cc_start: 0.8603 (m-80) cc_final: 0.8247 (m-80) REVERT: g 37 CYS cc_start: 0.8822 (t) cc_final: 0.8102 (t) REVERT: g 122 GLU cc_start: 0.8757 (tp30) cc_final: 0.7811 (tp30) REVERT: g 126 GLU cc_start: 0.8818 (mt-10) cc_final: 0.8294 (mt-10) REVERT: g 135 LYS cc_start: 0.9191 (ttmt) cc_final: 0.8745 (tptt) REVERT: g 138 GLU cc_start: 0.8898 (OUTLIER) cc_final: 0.8578 (mm-30) REVERT: g 145 GLU cc_start: 0.9172 (tm-30) cc_final: 0.8523 (tm-30) REVERT: h 32 GLU cc_start: 0.8595 (tp30) cc_final: 0.8336 (mm-30) REVERT: h 98 LYS cc_start: 0.9269 (ttmm) cc_final: 0.8728 (ttmm) REVERT: h 104 SER cc_start: 0.9157 (m) cc_final: 0.8643 (p) REVERT: h 106 GLU cc_start: 0.9107 (tp30) cc_final: 0.8832 (tt0) REVERT: h 126 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8360 (mt-10) REVERT: h 138 GLU cc_start: 0.8877 (tp30) cc_final: 0.8606 (tt0) REVERT: h 145 GLU cc_start: 0.8959 (tm-30) cc_final: 0.8741 (tm-30) REVERT: i 58 GLU cc_start: 0.8879 (mp0) cc_final: 0.8529 (mp0) REVERT: i 145 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8392 (tp30) REVERT: j 46 GLU cc_start: 0.8430 (mp0) cc_final: 0.8110 (mp0) REVERT: j 49 THR cc_start: 0.9235 (t) cc_final: 0.8904 (p) REVERT: j 78 ILE cc_start: 0.9194 (mt) cc_final: 0.8955 (mt) REVERT: k 32 GLU cc_start: 0.8635 (tp30) cc_final: 0.8298 (mm-30) REVERT: k 98 LYS cc_start: 0.9200 (ttmm) cc_final: 0.8620 (ttmm) REVERT: k 104 SER cc_start: 0.9145 (m) cc_final: 0.8598 (p) REVERT: k 106 GLU cc_start: 0.9083 (tp30) cc_final: 0.8847 (tt0) REVERT: k 126 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8374 (mt-10) REVERT: k 138 GLU cc_start: 0.8846 (tp30) cc_final: 0.8548 (tt0) REVERT: l 32 GLU cc_start: 0.8694 (tp30) cc_final: 0.8008 (mm-30) REVERT: l 49 THR cc_start: 0.8912 (t) cc_final: 0.8681 (p) REVERT: l 106 GLU cc_start: 0.8829 (tt0) cc_final: 0.8446 (tp30) REVERT: m 32 GLU cc_start: 0.9064 (tp30) cc_final: 0.8626 (tp30) REVERT: m 36 ASP cc_start: 0.8504 (OUTLIER) cc_final: 0.7899 (t0) REVERT: m 73 ASP cc_start: 0.8522 (OUTLIER) cc_final: 0.8237 (m-30) REVERT: m 106 GLU cc_start: 0.8814 (tt0) cc_final: 0.8091 (tp30) REVERT: m 126 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8386 (mm-30) REVERT: m 138 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8938 (mm-30) REVERT: m 145 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7687 (tp30) REVERT: n 2 GLU cc_start: 0.8221 (mp0) cc_final: 0.7978 (mp0) REVERT: n 32 GLU cc_start: 0.8852 (tp30) cc_final: 0.8026 (tp30) REVERT: n 95 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8297 (mm-30) REVERT: n 98 LYS cc_start: 0.9338 (tppp) cc_final: 0.9001 (tppt) REVERT: n 125 ILE cc_start: 0.9123 (tp) cc_final: 0.8878 (tp) REVERT: n 138 GLU cc_start: 0.8463 (tt0) cc_final: 0.7861 (tt0) REVERT: o 36 ASP cc_start: 0.7934 (t70) cc_final: 0.7638 (t0) REVERT: o 126 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8188 (mt-10) REVERT: p 97 SER cc_start: 0.9368 (t) cc_final: 0.9100 (p) REVERT: p 98 LYS cc_start: 0.9180 (tppp) cc_final: 0.8879 (tppp) REVERT: q 32 GLU cc_start: 0.8866 (tp30) cc_final: 0.8269 (tm-30) REVERT: q 72 ILE cc_start: 0.8880 (OUTLIER) cc_final: 0.8486 (mp) REVERT: q 104 SER cc_start: 0.8833 (m) cc_final: 0.8301 (p) REVERT: q 145 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8677 (tm-30) REVERT: q 150 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.7799 (t80) REVERT: r 138 GLU cc_start: 0.8681 (tp30) cc_final: 0.8296 (mm-30) REVERT: r 146 MET cc_start: 0.8589 (tpp) cc_final: 0.8384 (mtt) REVERT: s 36 ASP cc_start: 0.8037 (t70) cc_final: 0.7798 (t0) REVERT: s 126 GLU cc_start: 0.8493 (mt-10) cc_final: 0.7916 (mp0) REVERT: s 146 MET cc_start: 0.9478 (mmm) cc_final: 0.9271 (mmm) REVERT: t 23 ASN cc_start: 0.9374 (m-40) cc_final: 0.9129 (m110) REVERT: t 36 ASP cc_start: 0.9052 (t0) cc_final: 0.8172 (t0) REVERT: t 81 LEU cc_start: 0.9065 (mp) cc_final: 0.8753 (mt) REVERT: t 126 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8488 (tp30) REVERT: t 146 MET cc_start: 0.9266 (mmm) cc_final: 0.8752 (mmm) REVERT: u 15 PHE cc_start: 0.8857 (m-80) cc_final: 0.8654 (m-80) REVERT: u 59 ILE cc_start: 0.9294 (mm) cc_final: 0.8933 (mt) REVERT: u 95 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7908 (mm-30) REVERT: u 104 SER cc_start: 0.9186 (m) cc_final: 0.8448 (p) REVERT: u 106 GLU cc_start: 0.8725 (tt0) cc_final: 0.8412 (tp30) REVERT: u 122 GLU cc_start: 0.8767 (tp30) cc_final: 0.7805 (tp30) REVERT: u 126 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7896 (mp0) REVERT: u 138 GLU cc_start: 0.9077 (tp30) cc_final: 0.8709 (mm-30) REVERT: u 148 ASN cc_start: 0.9263 (t0) cc_final: 0.9031 (m-40) REVERT: v 15 PHE cc_start: 0.8633 (m-80) cc_final: 0.8347 (m-80) REVERT: v 32 GLU cc_start: 0.8805 (tp30) cc_final: 0.8168 (mm-30) REVERT: v 104 SER cc_start: 0.9125 (m) cc_final: 0.8570 (p) REVERT: v 122 GLU cc_start: 0.8451 (tp30) cc_final: 0.7848 (tp30) REVERT: v 126 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8118 (mp0) REVERT: v 135 LYS cc_start: 0.9049 (mmtp) cc_final: 0.8798 (mmtt) REVERT: w 32 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8532 (tm-30) REVERT: w 36 ASP cc_start: 0.8168 (t70) cc_final: 0.7443 (t0) REVERT: w 95 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8346 (mm-30) REVERT: w 107 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8469 (mt) REVERT: x 14 ARG cc_start: 0.7667 (OUTLIER) cc_final: 0.7399 (ptp90) REVERT: x 15 PHE cc_start: 0.8916 (m-80) cc_final: 0.8562 (m-80) REVERT: x 32 GLU cc_start: 0.8790 (tp30) cc_final: 0.8306 (mm-30) REVERT: x 46 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.8224 (pp20) REVERT: x 98 LYS cc_start: 0.9223 (ttmm) cc_final: 0.8683 (tppp) REVERT: x 137 TRP cc_start: 0.8610 (t60) cc_final: 0.7996 (t60) outliers start: 227 outliers final: 161 residues processed: 2124 average time/residue: 0.6620 time to fit residues: 2428.7194 Evaluate side-chains 2096 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1901 time to evaluate : 5.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain A residue 148 ASN Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 117 THR Chi-restraints excluded: chain B residue 119 ASP Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 102 ASN Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 48 ILE Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 138 GLU Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain I residue 30 LEU Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 107 LEU Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 113 PHE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 92 ILE Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain O residue 8 LEU Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 65 GLU Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain S residue 56 SER Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 70 GLU Chi-restraints excluded: chain W residue 95 GLU Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 95 GLU Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 61 VAL Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 3 ILE Chi-restraints excluded: chain 6 residue 9 THR Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 48 ILE Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 95 GLU Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 116 ILE Chi-restraints excluded: chain 7 residue 148 ASN Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 105 LEU Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 138 GLU Chi-restraints excluded: chain d residue 24 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 116 ILE Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain g residue 27 VAL Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 111 ILE Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 20 SER Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 48 ILE Chi-restraints excluded: chain l residue 138 GLU Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain n residue 120 THR Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 150 PHE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 150 PHE Chi-restraints excluded: chain s residue 56 SER Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 113 PHE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain t residue 111 ILE Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain u residue 150 PHE Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 61 VAL Chi-restraints excluded: chain v residue 117 THR Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 107 LEU Chi-restraints excluded: chain w residue 135 LYS Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 437 optimal weight: 0.8980 chunk 567 optimal weight: 10.0000 chunk 760 optimal weight: 9.9990 chunk 218 optimal weight: 6.9990 chunk 658 optimal weight: 10.0000 chunk 105 optimal weight: 9.9990 chunk 198 optimal weight: 9.9990 chunk 715 optimal weight: 8.9990 chunk 299 optimal weight: 0.7980 chunk 734 optimal weight: 4.9990 chunk 90 optimal weight: 9.9990 overall best weight: 4.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 ASN ** L 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 ASN W 148 ASN ** X 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 132 HIS b 123 GLN ** m 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.115602 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3181 r_free = 0.3181 target = 0.104396 restraints weight = 104654.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.107511 restraints weight = 56423.184| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3259 r_free = 0.3259 target = 0.109608 restraints weight = 34744.783| |-----------------------------------------------------------------------------| r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 1.5679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.204 71640 Z= 0.365 Angle : 0.741 59.190 96780 Z= 0.414 Chirality : 0.051 1.080 11220 Planarity : 0.005 0.174 12480 Dihedral : 4.360 39.673 9960 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 13.48 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.88 % Favored : 96.10 % Rotamer: Outliers : 3.31 % Allowed : 31.90 % Favored : 64.79 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.26 (0.09), residues: 9120 helix: 0.94 (0.08), residues: 4500 sheet: -0.53 (0.11), residues: 2220 loop : -0.32 (0.13), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.079 0.002 TRP g 57 HIS 0.010 0.001 HIS t 24 PHE 0.028 0.002 PHE s 113 TYR 0.011 0.001 TYR K 91 ARG 0.011 0.001 ARG O 44 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31943.50 seconds wall clock time: 547 minutes 51.39 seconds (32871.39 seconds total)