Starting phenix.real_space_refine on Mon Oct 14 06:50:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/10_2024/9ez8_50071.cif" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 360 5.16 5 C 43500 2.51 5 N 12420 2.21 5 O 13200 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5477/modules/chem_data/mon_lib" Total number of atoms: 69480 Number of models: 1 Model: "" Number of chains: 1 Chain: "1" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} 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: 9.90, per 1000 atoms: 0.14 Number of scatterers: 69480 At special positions: 0 Unit cell: (170.438, 170.438, 170.438, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 360 16.00 O 13200 8.00 N 12420 7.00 C 43500 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: 13.23 Conformation dependent library (CDL) restraints added in 7.1 seconds 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 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: 420 helices and 120 sheets defined 52.9% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.09 Creating SS restraints... Processing helix chain 'A' and resid 96 through 114 Proline residue: A 102 - end of helix Processing helix chain 'A' and resid 117 through 119 No H-bonds generated for 'chain 'A' and resid 117 through 119' Processing helix chain 'A' and resid 128 through 130 No H-bonds generated for 'chain 'A' and resid 128 through 130' Processing helix chain 'A' and resid 131 through 141 Processing helix chain 'A' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY A 181 " --> pdb=" O GLY A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA A 197 " --> pdb=" O ASP A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 226 Processing helix chain 'B' and resid 96 through 114 Proline residue: B 102 - end of helix Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 128 through 130 No H-bonds generated for 'chain 'B' and resid 128 through 130' Processing helix chain 'B' and resid 131 through 141 Processing helix chain 'B' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY B 181 " --> pdb=" O GLY B 177 " (cutoff:3.500A) Processing helix chain 'B' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA B 197 " --> pdb=" O ASP B 193 " (cutoff:3.500A) Processing helix chain 'B' and resid 208 through 226 Processing helix chain 'C' and resid 96 through 114 Proline residue: C 102 - end of helix Processing helix chain 'C' and resid 117 through 119 No H-bonds generated for 'chain 'C' and resid 117 through 119' Processing helix chain 'C' and resid 128 through 130 No H-bonds generated for 'chain 'C' and resid 128 through 130' Processing helix chain 'C' and resid 131 through 141 Processing helix chain 'C' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY C 181 " --> pdb=" O GLY C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA C 197 " --> pdb=" O ASP C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 208 through 226 Processing helix chain 'D' and resid 96 through 114 Proline residue: D 102 - end of helix Processing helix chain 'D' and resid 117 through 119 No H-bonds generated for 'chain 'D' and resid 117 through 119' Processing helix chain 'D' and resid 128 through 130 No H-bonds generated for 'chain 'D' and resid 128 through 130' Processing helix chain 'D' and resid 131 through 141 Processing helix chain 'D' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY D 181 " --> pdb=" O GLY D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA D 197 " --> pdb=" O ASP D 193 " (cutoff:3.500A) Processing helix chain 'D' and resid 208 through 226 Processing helix chain 'E' and resid 96 through 114 Proline residue: E 102 - end of helix Processing helix chain 'E' and resid 117 through 119 No H-bonds generated for 'chain 'E' and resid 117 through 119' Processing helix chain 'E' and resid 128 through 130 No H-bonds generated for 'chain 'E' and resid 128 through 130' Processing helix chain 'E' and resid 131 through 141 Processing helix chain 'E' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY E 181 " --> pdb=" O GLY E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA E 197 " --> pdb=" O ASP E 193 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 226 Processing helix chain 'F' and resid 96 through 114 Proline residue: F 102 - end of helix Processing helix chain 'F' and resid 117 through 119 No H-bonds generated for 'chain 'F' and resid 117 through 119' Processing helix chain 'F' and resid 128 through 130 No H-bonds generated for 'chain 'F' and resid 128 through 130' Processing helix chain 'F' and resid 131 through 141 Processing helix chain 'F' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY F 181 " --> pdb=" O GLY F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA F 197 " --> pdb=" O ASP F 193 " (cutoff:3.500A) Processing helix chain 'F' and resid 208 through 226 Processing helix chain 'G' and resid 96 through 114 Proline residue: G 102 - end of helix Processing helix chain 'G' and resid 117 through 119 No H-bonds generated for 'chain 'G' and resid 117 through 119' Processing helix chain 'G' and resid 128 through 130 No H-bonds generated for 'chain 'G' and resid 128 through 130' Processing helix chain 'G' and resid 131 through 141 Processing helix chain 'G' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY G 181 " --> pdb=" O GLY G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA G 197 " --> pdb=" O ASP G 193 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 226 Processing helix chain 'H' and resid 96 through 114 Proline residue: H 102 - end of helix Processing helix chain 'H' and resid 117 through 119 No H-bonds generated for 'chain 'H' and resid 117 through 119' Processing helix chain 'H' and resid 128 through 130 No H-bonds generated for 'chain 'H' and resid 128 through 130' Processing helix chain 'H' and resid 131 through 141 Processing helix chain 'H' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY H 181 " --> pdb=" O GLY H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA H 197 " --> pdb=" O ASP H 193 " (cutoff:3.500A) Processing helix chain 'H' and resid 208 through 226 Processing helix chain 'I' and resid 96 through 114 Proline residue: I 102 - end of helix Processing helix chain 'I' and resid 117 through 119 No H-bonds generated for 'chain 'I' and resid 117 through 119' Processing helix chain 'I' and resid 128 through 130 No H-bonds generated for 'chain 'I' and resid 128 through 130' Processing helix chain 'I' and resid 131 through 141 Processing helix chain 'I' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY I 181 " --> pdb=" O GLY I 177 " (cutoff:3.500A) Processing helix chain 'I' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA I 197 " --> pdb=" O ASP I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 208 through 226 Processing helix chain 'J' and resid 96 through 114 Proline residue: J 102 - end of helix Processing helix chain 'J' and resid 117 through 119 No H-bonds generated for 'chain 'J' and resid 117 through 119' Processing helix chain 'J' and resid 128 through 130 No H-bonds generated for 'chain 'J' and resid 128 through 130' Processing helix chain 'J' and resid 131 through 141 Processing helix chain 'J' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY J 181 " --> pdb=" O GLY J 177 " (cutoff:3.500A) Processing helix chain 'J' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA J 197 " --> pdb=" O ASP J 193 " (cutoff:3.500A) Processing helix chain 'J' and resid 208 through 226 Processing helix chain 'K' and resid 96 through 114 Proline residue: K 102 - end of helix Processing helix chain 'K' and resid 117 through 119 No H-bonds generated for 'chain 'K' and resid 117 through 119' Processing helix chain 'K' and resid 128 through 130 No H-bonds generated for 'chain 'K' and resid 128 through 130' Processing helix chain 'K' and resid 131 through 141 Processing helix chain 'K' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY K 181 " --> pdb=" O GLY K 177 " (cutoff:3.500A) Processing helix chain 'K' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA K 197 " --> pdb=" O ASP K 193 " (cutoff:3.500A) Processing helix chain 'K' and resid 208 through 226 Processing helix chain 'L' and resid 96 through 114 Proline residue: L 102 - end of helix Processing helix chain 'L' and resid 117 through 119 No H-bonds generated for 'chain 'L' and resid 117 through 119' Processing helix chain 'L' and resid 128 through 130 No H-bonds generated for 'chain 'L' and resid 128 through 130' Processing helix chain 'L' and resid 131 through 141 Processing helix chain 'L' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY L 181 " --> pdb=" O GLY L 177 " (cutoff:3.500A) Processing helix chain 'L' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA L 197 " --> pdb=" O ASP L 193 " (cutoff:3.500A) Processing helix chain 'L' and resid 208 through 226 Processing helix chain 'M' and resid 96 through 114 Proline residue: M 102 - end of helix Processing helix chain 'M' and resid 117 through 119 No H-bonds generated for 'chain 'M' and resid 117 through 119' Processing helix chain 'M' and resid 128 through 130 No H-bonds generated for 'chain 'M' and resid 128 through 130' Processing helix chain 'M' and resid 131 through 141 Processing helix chain 'M' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY M 181 " --> pdb=" O GLY M 177 " (cutoff:3.500A) Processing helix chain 'M' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA M 197 " --> pdb=" O ASP M 193 " (cutoff:3.500A) Processing helix chain 'M' and resid 208 through 226 Processing helix chain 'N' and resid 96 through 114 Proline residue: N 102 - end of helix Processing helix chain 'N' and resid 117 through 119 No H-bonds generated for 'chain 'N' and resid 117 through 119' Processing helix chain 'N' and resid 128 through 130 No H-bonds generated for 'chain 'N' and resid 128 through 130' Processing helix chain 'N' and resid 131 through 141 Processing helix chain 'N' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY N 181 " --> pdb=" O GLY N 177 " (cutoff:3.500A) Processing helix chain 'N' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA N 197 " --> pdb=" O ASP N 193 " (cutoff:3.500A) Processing helix chain 'N' and resid 208 through 226 Processing helix chain 'O' and resid 96 through 114 Proline residue: O 102 - end of helix Processing helix chain 'O' and resid 117 through 119 No H-bonds generated for 'chain 'O' and resid 117 through 119' Processing helix chain 'O' and resid 128 through 130 No H-bonds generated for 'chain 'O' and resid 128 through 130' Processing helix chain 'O' and resid 131 through 141 Processing helix chain 'O' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY O 181 " --> pdb=" O GLY O 177 " (cutoff:3.500A) Processing helix chain 'O' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA O 197 " --> pdb=" O ASP O 193 " (cutoff:3.500A) Processing helix chain 'O' and resid 208 through 226 Processing helix chain 'P' and resid 96 through 114 Proline residue: P 102 - end of helix Processing helix chain 'P' and resid 117 through 119 No H-bonds generated for 'chain 'P' and resid 117 through 119' Processing helix chain 'P' and resid 128 through 130 No H-bonds generated for 'chain 'P' and resid 128 through 130' Processing helix chain 'P' and resid 131 through 141 Processing helix chain 'P' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY P 181 " --> pdb=" O GLY P 177 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA P 197 " --> pdb=" O ASP P 193 " (cutoff:3.500A) Processing helix chain 'P' and resid 208 through 226 Processing helix chain 'Q' and resid 96 through 114 Proline residue: Q 102 - end of helix Processing helix chain 'Q' and resid 117 through 119 No H-bonds generated for 'chain 'Q' and resid 117 through 119' Processing helix chain 'Q' and resid 128 through 130 No H-bonds generated for 'chain 'Q' and resid 128 through 130' Processing helix chain 'Q' and resid 131 through 141 Processing helix chain 'Q' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY Q 181 " --> pdb=" O GLY Q 177 " (cutoff:3.500A) Processing helix chain 'Q' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA Q 197 " --> pdb=" O ASP Q 193 " (cutoff:3.500A) Processing helix chain 'Q' and resid 208 through 226 Processing helix chain 'R' and resid 96 through 114 Proline residue: R 102 - end of helix Processing helix chain 'R' and resid 117 through 119 No H-bonds generated for 'chain 'R' and resid 117 through 119' Processing helix chain 'R' and resid 128 through 130 No H-bonds generated for 'chain 'R' and resid 128 through 130' Processing helix chain 'R' and resid 131 through 141 Processing helix chain 'R' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY R 181 " --> pdb=" O GLY R 177 " (cutoff:3.500A) Processing helix chain 'R' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA R 197 " --> pdb=" O ASP R 193 " (cutoff:3.500A) Processing helix chain 'R' and resid 208 through 226 Processing helix chain 'S' and resid 96 through 114 Proline residue: S 102 - end of helix Processing helix chain 'S' and resid 117 through 119 No H-bonds generated for 'chain 'S' and resid 117 through 119' Processing helix chain 'S' and resid 128 through 130 No H-bonds generated for 'chain 'S' and resid 128 through 130' Processing helix chain 'S' and resid 131 through 141 Processing helix chain 'S' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY S 181 " --> pdb=" O GLY S 177 " (cutoff:3.500A) Processing helix chain 'S' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA S 197 " --> pdb=" O ASP S 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 208 through 226 Processing helix chain 'T' and resid 96 through 114 Proline residue: T 102 - end of helix Processing helix chain 'T' and resid 117 through 119 No H-bonds generated for 'chain 'T' and resid 117 through 119' Processing helix chain 'T' and resid 128 through 130 No H-bonds generated for 'chain 'T' and resid 128 through 130' Processing helix chain 'T' and resid 131 through 141 Processing helix chain 'T' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY T 181 " --> pdb=" O GLY T 177 " (cutoff:3.500A) Processing helix chain 'T' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA T 197 " --> pdb=" O ASP T 193 " (cutoff:3.500A) Processing helix chain 'T' and resid 208 through 226 Processing helix chain 'U' and resid 96 through 114 Proline residue: U 102 - end of helix Processing helix chain 'U' and resid 117 through 119 No H-bonds generated for 'chain 'U' and resid 117 through 119' Processing helix chain 'U' and resid 128 through 130 No H-bonds generated for 'chain 'U' and resid 128 through 130' Processing helix chain 'U' and resid 131 through 141 Processing helix chain 'U' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY U 181 " --> pdb=" O GLY U 177 " (cutoff:3.500A) Processing helix chain 'U' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA U 197 " --> pdb=" O ASP U 193 " (cutoff:3.500A) Processing helix chain 'U' and resid 208 through 226 Processing helix chain 'V' and resid 96 through 114 Proline residue: V 102 - end of helix Processing helix chain 'V' and resid 117 through 119 No H-bonds generated for 'chain 'V' and resid 117 through 119' Processing helix chain 'V' and resid 128 through 130 No H-bonds generated for 'chain 'V' and resid 128 through 130' Processing helix chain 'V' and resid 131 through 141 Processing helix chain 'V' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY V 181 " --> pdb=" O GLY V 177 " (cutoff:3.500A) Processing helix chain 'V' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA V 197 " --> pdb=" O ASP V 193 " (cutoff:3.500A) Processing helix chain 'V' and resid 208 through 226 Processing helix chain 'W' and resid 96 through 114 Proline residue: W 102 - end of helix Processing helix chain 'W' and resid 117 through 119 No H-bonds generated for 'chain 'W' and resid 117 through 119' Processing helix chain 'W' and resid 128 through 130 No H-bonds generated for 'chain 'W' and resid 128 through 130' Processing helix chain 'W' and resid 131 through 141 Processing helix chain 'W' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY W 181 " --> pdb=" O GLY W 177 " (cutoff:3.500A) Processing helix chain 'W' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA W 197 " --> pdb=" O ASP W 193 " (cutoff:3.500A) Processing helix chain 'W' and resid 208 through 226 Processing helix chain 'X' and resid 96 through 114 Proline residue: X 102 - end of helix Processing helix chain 'X' and resid 117 through 119 No H-bonds generated for 'chain 'X' and resid 117 through 119' Processing helix chain 'X' and resid 128 through 130 No H-bonds generated for 'chain 'X' and resid 128 through 130' Processing helix chain 'X' and resid 131 through 141 Processing helix chain 'X' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY X 181 " --> pdb=" O GLY X 177 " (cutoff:3.500A) Processing helix chain 'X' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA X 197 " --> pdb=" O ASP X 193 " (cutoff:3.500A) Processing helix chain 'X' and resid 208 through 226 Processing helix chain 'Y' and resid 96 through 114 Proline residue: Y 102 - end of helix Processing helix chain 'Y' and resid 117 through 119 No H-bonds generated for 'chain 'Y' and resid 117 through 119' Processing helix chain 'Y' and resid 128 through 130 No H-bonds generated for 'chain 'Y' and resid 128 through 130' Processing helix chain 'Y' and resid 131 through 141 Processing helix chain 'Y' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY Y 181 " --> pdb=" O GLY Y 177 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA Y 197 " --> pdb=" O ASP Y 193 " (cutoff:3.500A) Processing helix chain 'Y' and resid 208 through 226 Processing helix chain 'Z' and resid 96 through 114 Proline residue: Z 102 - end of helix Processing helix chain 'Z' and resid 117 through 119 No H-bonds generated for 'chain 'Z' and resid 117 through 119' Processing helix chain 'Z' and resid 128 through 130 No H-bonds generated for 'chain 'Z' and resid 128 through 130' Processing helix chain 'Z' and resid 131 through 141 Processing helix chain 'Z' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY Z 181 " --> pdb=" O GLY Z 177 " (cutoff:3.500A) Processing helix chain 'Z' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA Z 197 " --> pdb=" O ASP Z 193 " (cutoff:3.500A) Processing helix chain 'Z' and resid 208 through 226 Processing helix chain '0' and resid 96 through 114 Proline residue: 0 102 - end of helix Processing helix chain '0' and resid 117 through 119 No H-bonds generated for 'chain '0' and resid 117 through 119' Processing helix chain '0' and resid 128 through 130 No H-bonds generated for 'chain '0' and resid 128 through 130' Processing helix chain '0' and resid 131 through 141 Processing helix chain '0' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 0 181 " --> pdb=" O GLY 0 177 " (cutoff:3.500A) Processing helix chain '0' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 0 197 " --> pdb=" O ASP 0 193 " (cutoff:3.500A) Processing helix chain '0' and resid 208 through 226 Processing helix chain '1' and resid 96 through 114 Proline residue: 1 102 - end of helix Processing helix chain '1' and resid 117 through 119 No H-bonds generated for 'chain '1' and resid 117 through 119' Processing helix chain '1' and resid 128 through 130 No H-bonds generated for 'chain '1' and resid 128 through 130' Processing helix chain '1' and resid 131 through 141 Processing helix chain '1' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 1 181 " --> pdb=" O GLY 1 177 " (cutoff:3.500A) Processing helix chain '1' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 1 197 " --> pdb=" O ASP 1 193 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 226 Processing helix chain '2' and resid 96 through 114 Proline residue: 2 102 - end of helix Processing helix chain '2' and resid 117 through 119 No H-bonds generated for 'chain '2' and resid 117 through 119' Processing helix chain '2' and resid 128 through 130 No H-bonds generated for 'chain '2' and resid 128 through 130' Processing helix chain '2' and resid 131 through 141 Processing helix chain '2' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 2 181 " --> pdb=" O GLY 2 177 " (cutoff:3.500A) Processing helix chain '2' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 2 197 " --> pdb=" O ASP 2 193 " (cutoff:3.500A) Processing helix chain '2' and resid 208 through 226 Processing helix chain '3' and resid 96 through 114 Proline residue: 3 102 - end of helix Processing helix chain '3' and resid 117 through 119 No H-bonds generated for 'chain '3' and resid 117 through 119' Processing helix chain '3' and resid 128 through 130 No H-bonds generated for 'chain '3' and resid 128 through 130' Processing helix chain '3' and resid 131 through 141 Processing helix chain '3' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 3 181 " --> pdb=" O GLY 3 177 " (cutoff:3.500A) Processing helix chain '3' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 3 197 " --> pdb=" O ASP 3 193 " (cutoff:3.500A) Processing helix chain '3' and resid 208 through 226 Processing helix chain '4' and resid 96 through 114 Proline residue: 4 102 - end of helix Processing helix chain '4' and resid 117 through 119 No H-bonds generated for 'chain '4' and resid 117 through 119' Processing helix chain '4' and resid 128 through 130 No H-bonds generated for 'chain '4' and resid 128 through 130' Processing helix chain '4' and resid 131 through 141 Processing helix chain '4' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 4 181 " --> pdb=" O GLY 4 177 " (cutoff:3.500A) Processing helix chain '4' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 4 197 " --> pdb=" O ASP 4 193 " (cutoff:3.500A) Processing helix chain '4' and resid 208 through 226 Processing helix chain '5' and resid 96 through 114 Proline residue: 5 102 - end of helix Processing helix chain '5' and resid 117 through 119 No H-bonds generated for 'chain '5' and resid 117 through 119' Processing helix chain '5' and resid 128 through 130 No H-bonds generated for 'chain '5' and resid 128 through 130' Processing helix chain '5' and resid 131 through 141 Processing helix chain '5' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 5 181 " --> pdb=" O GLY 5 177 " (cutoff:3.500A) Processing helix chain '5' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 5 197 " --> pdb=" O ASP 5 193 " (cutoff:3.500A) Processing helix chain '5' and resid 208 through 226 Processing helix chain '6' and resid 96 through 114 Proline residue: 6 102 - end of helix Processing helix chain '6' and resid 117 through 119 No H-bonds generated for 'chain '6' and resid 117 through 119' Processing helix chain '6' and resid 128 through 130 No H-bonds generated for 'chain '6' and resid 128 through 130' Processing helix chain '6' and resid 131 through 141 Processing helix chain '6' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 6 181 " --> pdb=" O GLY 6 177 " (cutoff:3.500A) Processing helix chain '6' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 6 197 " --> pdb=" O ASP 6 193 " (cutoff:3.500A) Processing helix chain '6' and resid 208 through 226 Processing helix chain '7' and resid 96 through 114 Proline residue: 7 102 - end of helix Processing helix chain '7' and resid 117 through 119 No H-bonds generated for 'chain '7' and resid 117 through 119' Processing helix chain '7' and resid 128 through 130 No H-bonds generated for 'chain '7' and resid 128 through 130' Processing helix chain '7' and resid 131 through 141 Processing helix chain '7' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 7 181 " --> pdb=" O GLY 7 177 " (cutoff:3.500A) Processing helix chain '7' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 7 197 " --> pdb=" O ASP 7 193 " (cutoff:3.500A) Processing helix chain '7' and resid 208 through 226 Processing helix chain '8' and resid 96 through 114 Proline residue: 8 102 - end of helix Processing helix chain '8' and resid 117 through 119 No H-bonds generated for 'chain '8' and resid 117 through 119' Processing helix chain '8' and resid 128 through 130 No H-bonds generated for 'chain '8' and resid 128 through 130' Processing helix chain '8' and resid 131 through 141 Processing helix chain '8' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 8 181 " --> pdb=" O GLY 8 177 " (cutoff:3.500A) Processing helix chain '8' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 8 197 " --> pdb=" O ASP 8 193 " (cutoff:3.500A) Processing helix chain '8' and resid 208 through 226 Processing helix chain '9' and resid 96 through 114 Proline residue: 9 102 - end of helix Processing helix chain '9' and resid 117 through 119 No H-bonds generated for 'chain '9' and resid 117 through 119' Processing helix chain '9' and resid 128 through 130 No H-bonds generated for 'chain '9' and resid 128 through 130' Processing helix chain '9' and resid 131 through 141 Processing helix chain '9' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 9 181 " --> pdb=" O GLY 9 177 " (cutoff:3.500A) Processing helix chain '9' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 9 197 " --> pdb=" O ASP 9 193 " (cutoff:3.500A) Processing helix chain '9' and resid 208 through 226 Processing helix chain 'a' and resid 96 through 114 Proline residue: a 102 - end of helix Processing helix chain 'a' and resid 117 through 119 No H-bonds generated for 'chain 'a' and resid 117 through 119' Processing helix chain 'a' and resid 128 through 130 No H-bonds generated for 'chain 'a' and resid 128 through 130' Processing helix chain 'a' and resid 131 through 141 Processing helix chain 'a' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY a 181 " --> pdb=" O GLY a 177 " (cutoff:3.500A) Processing helix chain 'a' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA a 197 " --> pdb=" O ASP a 193 " (cutoff:3.500A) Processing helix chain 'a' and resid 208 through 226 Processing helix chain 'b' and resid 96 through 114 Proline residue: b 102 - end of helix Processing helix chain 'b' and resid 117 through 119 No H-bonds generated for 'chain 'b' and resid 117 through 119' Processing helix chain 'b' and resid 128 through 130 No H-bonds generated for 'chain 'b' and resid 128 through 130' Processing helix chain 'b' and resid 131 through 141 Processing helix chain 'b' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY b 181 " --> pdb=" O GLY b 177 " (cutoff:3.500A) Processing helix chain 'b' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA b 197 " --> pdb=" O ASP b 193 " (cutoff:3.500A) Processing helix chain 'b' and resid 208 through 226 Processing helix chain 'c' and resid 96 through 114 Proline residue: c 102 - end of helix Processing helix chain 'c' and resid 117 through 119 No H-bonds generated for 'chain 'c' and resid 117 through 119' Processing helix chain 'c' and resid 128 through 130 No H-bonds generated for 'chain 'c' and resid 128 through 130' Processing helix chain 'c' and resid 131 through 141 Processing helix chain 'c' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY c 181 " --> pdb=" O GLY c 177 " (cutoff:3.500A) Processing helix chain 'c' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA c 197 " --> pdb=" O ASP c 193 " (cutoff:3.500A) Processing helix chain 'c' and resid 208 through 226 Processing helix chain 'd' and resid 96 through 114 Proline residue: d 102 - end of helix Processing helix chain 'd' and resid 117 through 119 No H-bonds generated for 'chain 'd' and resid 117 through 119' Processing helix chain 'd' and resid 128 through 130 No H-bonds generated for 'chain 'd' and resid 128 through 130' Processing helix chain 'd' and resid 131 through 141 Processing helix chain 'd' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY d 181 " --> pdb=" O GLY d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA d 197 " --> pdb=" O ASP d 193 " (cutoff:3.500A) Processing helix chain 'd' and resid 208 through 226 Processing helix chain 'e' and resid 96 through 114 Proline residue: e 102 - end of helix Processing helix chain 'e' and resid 117 through 119 No H-bonds generated for 'chain 'e' and resid 117 through 119' Processing helix chain 'e' and resid 128 through 130 No H-bonds generated for 'chain 'e' and resid 128 through 130' Processing helix chain 'e' and resid 131 through 141 Processing helix chain 'e' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY e 181 " --> pdb=" O GLY e 177 " (cutoff:3.500A) Processing helix chain 'e' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA e 197 " --> pdb=" O ASP e 193 " (cutoff:3.500A) Processing helix chain 'e' and resid 208 through 226 Processing helix chain 'f' and resid 96 through 114 Proline residue: f 102 - end of helix Processing helix chain 'f' and resid 117 through 119 No H-bonds generated for 'chain 'f' and resid 117 through 119' Processing helix chain 'f' and resid 128 through 130 No H-bonds generated for 'chain 'f' and resid 128 through 130' Processing helix chain 'f' and resid 131 through 141 Processing helix chain 'f' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY f 181 " --> pdb=" O GLY f 177 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA f 197 " --> pdb=" O ASP f 193 " (cutoff:3.500A) Processing helix chain 'f' and resid 208 through 226 Processing helix chain 'g' and resid 96 through 114 Proline residue: g 102 - end of helix Processing helix chain 'g' and resid 117 through 119 No H-bonds generated for 'chain 'g' and resid 117 through 119' Processing helix chain 'g' and resid 128 through 130 No H-bonds generated for 'chain 'g' and resid 128 through 130' Processing helix chain 'g' and resid 131 through 141 Processing helix chain 'g' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY g 181 " --> pdb=" O GLY g 177 " (cutoff:3.500A) Processing helix chain 'g' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA g 197 " --> pdb=" O ASP g 193 " (cutoff:3.500A) Processing helix chain 'g' and resid 208 through 226 Processing helix chain 'h' and resid 96 through 114 Proline residue: h 102 - end of helix Processing helix chain 'h' and resid 117 through 119 No H-bonds generated for 'chain 'h' and resid 117 through 119' Processing helix chain 'h' and resid 128 through 130 No H-bonds generated for 'chain 'h' and resid 128 through 130' Processing helix chain 'h' and resid 131 through 141 Processing helix chain 'h' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY h 181 " --> pdb=" O GLY h 177 " (cutoff:3.500A) Processing helix chain 'h' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA h 197 " --> pdb=" O ASP h 193 " (cutoff:3.500A) Processing helix chain 'h' and resid 208 through 226 Processing helix chain 'i' and resid 96 through 114 Proline residue: i 102 - end of helix Processing helix chain 'i' and resid 117 through 119 No H-bonds generated for 'chain 'i' and resid 117 through 119' Processing helix chain 'i' and resid 128 through 130 No H-bonds generated for 'chain 'i' and resid 128 through 130' Processing helix chain 'i' and resid 131 through 141 Processing helix chain 'i' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY i 181 " --> pdb=" O GLY i 177 " (cutoff:3.500A) Processing helix chain 'i' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA i 197 " --> pdb=" O ASP i 193 " (cutoff:3.500A) Processing helix chain 'i' and resid 208 through 226 Processing helix chain 'j' and resid 96 through 114 Proline residue: j 102 - end of helix Processing helix chain 'j' and resid 117 through 119 No H-bonds generated for 'chain 'j' and resid 117 through 119' Processing helix chain 'j' and resid 128 through 130 No H-bonds generated for 'chain 'j' and resid 128 through 130' Processing helix chain 'j' and resid 131 through 141 Processing helix chain 'j' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY j 181 " --> pdb=" O GLY j 177 " (cutoff:3.500A) Processing helix chain 'j' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA j 197 " --> pdb=" O ASP j 193 " (cutoff:3.500A) Processing helix chain 'j' and resid 208 through 226 Processing helix chain 'k' and resid 96 through 114 Proline residue: k 102 - end of helix Processing helix chain 'k' and resid 117 through 119 No H-bonds generated for 'chain 'k' and resid 117 through 119' Processing helix chain 'k' and resid 128 through 130 No H-bonds generated for 'chain 'k' and resid 128 through 130' Processing helix chain 'k' and resid 131 through 141 Processing helix chain 'k' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY k 181 " --> pdb=" O GLY k 177 " (cutoff:3.500A) Processing helix chain 'k' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA k 197 " --> pdb=" O ASP k 193 " (cutoff:3.500A) Processing helix chain 'k' and resid 208 through 226 Processing helix chain 'l' and resid 96 through 114 Proline residue: l 102 - end of helix Processing helix chain 'l' and resid 117 through 119 No H-bonds generated for 'chain 'l' and resid 117 through 119' Processing helix chain 'l' and resid 128 through 130 No H-bonds generated for 'chain 'l' and resid 128 through 130' Processing helix chain 'l' and resid 131 through 141 Processing helix chain 'l' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY l 181 " --> pdb=" O GLY l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA l 197 " --> pdb=" O ASP l 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 208 through 226 Processing helix chain 'm' and resid 96 through 114 Proline residue: m 102 - end of helix Processing helix chain 'm' and resid 117 through 119 No H-bonds generated for 'chain 'm' and resid 117 through 119' Processing helix chain 'm' and resid 128 through 130 No H-bonds generated for 'chain 'm' and resid 128 through 130' Processing helix chain 'm' and resid 131 through 141 Processing helix chain 'm' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY m 181 " --> pdb=" O GLY m 177 " (cutoff:3.500A) Processing helix chain 'm' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA m 197 " --> pdb=" O ASP m 193 " (cutoff:3.500A) Processing helix chain 'm' and resid 208 through 226 Processing helix chain 'n' and resid 96 through 114 Proline residue: n 102 - end of helix Processing helix chain 'n' and resid 117 through 119 No H-bonds generated for 'chain 'n' and resid 117 through 119' Processing helix chain 'n' and resid 128 through 130 No H-bonds generated for 'chain 'n' and resid 128 through 130' Processing helix chain 'n' and resid 131 through 141 Processing helix chain 'n' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY n 181 " --> pdb=" O GLY n 177 " (cutoff:3.500A) Processing helix chain 'n' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA n 197 " --> pdb=" O ASP n 193 " (cutoff:3.500A) Processing helix chain 'n' and resid 208 through 226 Processing helix chain 'o' and resid 96 through 114 Proline residue: o 102 - end of helix Processing helix chain 'o' and resid 117 through 119 No H-bonds generated for 'chain 'o' and resid 117 through 119' Processing helix chain 'o' and resid 128 through 130 No H-bonds generated for 'chain 'o' and resid 128 through 130' Processing helix chain 'o' and resid 131 through 141 Processing helix chain 'o' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY o 181 " --> pdb=" O GLY o 177 " (cutoff:3.500A) Processing helix chain 'o' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA o 197 " --> pdb=" O ASP o 193 " (cutoff:3.500A) Processing helix chain 'o' and resid 208 through 226 Processing helix chain 'p' and resid 96 through 114 Proline residue: p 102 - end of helix Processing helix chain 'p' and resid 117 through 119 No H-bonds generated for 'chain 'p' and resid 117 through 119' Processing helix chain 'p' and resid 128 through 130 No H-bonds generated for 'chain 'p' and resid 128 through 130' Processing helix chain 'p' and resid 131 through 141 Processing helix chain 'p' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY p 181 " --> pdb=" O GLY p 177 " (cutoff:3.500A) Processing helix chain 'p' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA p 197 " --> pdb=" O ASP p 193 " (cutoff:3.500A) Processing helix chain 'p' and resid 208 through 226 Processing helix chain 'q' and resid 96 through 114 Proline residue: q 102 - end of helix Processing helix chain 'q' and resid 117 through 119 No H-bonds generated for 'chain 'q' and resid 117 through 119' Processing helix chain 'q' and resid 128 through 130 No H-bonds generated for 'chain 'q' and resid 128 through 130' Processing helix chain 'q' and resid 131 through 141 Processing helix chain 'q' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY q 181 " --> pdb=" O GLY q 177 " (cutoff:3.500A) Processing helix chain 'q' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA q 197 " --> pdb=" O ASP q 193 " (cutoff:3.500A) Processing helix chain 'q' and resid 208 through 226 Processing helix chain 'r' and resid 96 through 114 Proline residue: r 102 - end of helix Processing helix chain 'r' and resid 117 through 119 No H-bonds generated for 'chain 'r' and resid 117 through 119' Processing helix chain 'r' and resid 128 through 130 No H-bonds generated for 'chain 'r' and resid 128 through 130' Processing helix chain 'r' and resid 131 through 141 Processing helix chain 'r' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY r 181 " --> pdb=" O GLY r 177 " (cutoff:3.500A) Processing helix chain 'r' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA r 197 " --> pdb=" O ASP r 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 208 through 226 Processing helix chain 's' and resid 96 through 114 Proline residue: s 102 - end of helix Processing helix chain 's' and resid 117 through 119 No H-bonds generated for 'chain 's' and resid 117 through 119' Processing helix chain 's' and resid 128 through 130 No H-bonds generated for 'chain 's' and resid 128 through 130' Processing helix chain 's' and resid 131 through 141 Processing helix chain 's' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY s 181 " --> pdb=" O GLY s 177 " (cutoff:3.500A) Processing helix chain 's' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA s 197 " --> pdb=" O ASP s 193 " (cutoff:3.500A) Processing helix chain 's' and resid 208 through 226 Processing helix chain 't' and resid 96 through 114 Proline residue: t 102 - end of helix Processing helix chain 't' and resid 117 through 119 No H-bonds generated for 'chain 't' and resid 117 through 119' Processing helix chain 't' and resid 128 through 130 No H-bonds generated for 'chain 't' and resid 128 through 130' Processing helix chain 't' and resid 131 through 141 Processing helix chain 't' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY t 181 " --> pdb=" O GLY t 177 " (cutoff:3.500A) Processing helix chain 't' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA t 197 " --> pdb=" O ASP t 193 " (cutoff:3.500A) Processing helix chain 't' and resid 208 through 226 Processing helix chain 'u' and resid 96 through 114 Proline residue: u 102 - end of helix Processing helix chain 'u' and resid 117 through 119 No H-bonds generated for 'chain 'u' and resid 117 through 119' Processing helix chain 'u' and resid 128 through 130 No H-bonds generated for 'chain 'u' and resid 128 through 130' Processing helix chain 'u' and resid 131 through 141 Processing helix chain 'u' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY u 181 " --> pdb=" O GLY u 177 " (cutoff:3.500A) Processing helix chain 'u' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA u 197 " --> pdb=" O ASP u 193 " (cutoff:3.500A) Processing helix chain 'u' and resid 208 through 226 Processing helix chain 'v' and resid 96 through 114 Proline residue: v 102 - end of helix Processing helix chain 'v' and resid 117 through 119 No H-bonds generated for 'chain 'v' and resid 117 through 119' Processing helix chain 'v' and resid 128 through 130 No H-bonds generated for 'chain 'v' and resid 128 through 130' Processing helix chain 'v' and resid 131 through 141 Processing helix chain 'v' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY v 181 " --> pdb=" O GLY v 177 " (cutoff:3.500A) Processing helix chain 'v' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA v 197 " --> pdb=" O ASP v 193 " (cutoff:3.500A) Processing helix chain 'v' and resid 208 through 226 Processing helix chain 'w' and resid 96 through 114 Proline residue: w 102 - end of helix Processing helix chain 'w' and resid 117 through 119 No H-bonds generated for 'chain 'w' and resid 117 through 119' Processing helix chain 'w' and resid 128 through 130 No H-bonds generated for 'chain 'w' and resid 128 through 130' Processing helix chain 'w' and resid 131 through 141 Processing helix chain 'w' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY w 181 " --> pdb=" O GLY w 177 " (cutoff:3.500A) Processing helix chain 'w' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA w 197 " --> pdb=" O ASP w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 208 through 226 Processing helix chain 'x' and resid 96 through 114 Proline residue: x 102 - end of helix Processing helix chain 'x' and resid 117 through 119 No H-bonds generated for 'chain 'x' and resid 117 through 119' Processing helix chain 'x' and resid 128 through 130 No H-bonds generated for 'chain 'x' and resid 128 through 130' Processing helix chain 'x' and resid 131 through 141 Processing helix chain 'x' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY x 181 " --> pdb=" O GLY x 177 " (cutoff:3.500A) Processing helix chain 'x' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA x 197 " --> pdb=" O ASP x 193 " (cutoff:3.500A) Processing helix chain 'x' and resid 208 through 226 Processing sheet with id=1, first strand: chain 'A' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA A 153 " --> pdb=" O ALA A 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE A 148 " --> pdb=" O ILE A 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY A 187 " --> pdb=" O ILE A 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS A 150 " --> pdb=" O GLY A 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU A 189 " --> pdb=" O CYS A 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY A 152 " --> pdb=" O LEU A 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS A 191 " --> pdb=" O GLY A 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL A 154 " --> pdb=" O CYS A 191 " (cutoff:3.500A) Processing sheet with id=2, first strand: chain 'A' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY A 206 " --> pdb=" O GLY A 202 " (cutoff:3.500A) Processing sheet with id=3, first strand: chain 'B' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA B 153 " --> pdb=" O ALA B 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE B 148 " --> pdb=" O ILE B 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY B 187 " --> pdb=" O ILE B 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS B 150 " --> pdb=" O GLY B 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU B 189 " --> pdb=" O CYS B 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY B 152 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS B 191 " --> pdb=" O GLY B 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL B 154 " --> pdb=" O CYS B 191 " (cutoff:3.500A) Processing sheet with id=4, first strand: chain 'B' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY B 206 " --> pdb=" O GLY B 202 " (cutoff:3.500A) Processing sheet with id=5, first strand: chain 'C' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA C 153 " --> pdb=" O ALA C 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE C 148 " --> pdb=" O ILE C 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY C 187 " --> pdb=" O ILE C 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS C 150 " --> pdb=" O GLY C 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU C 189 " --> pdb=" O CYS C 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY C 152 " --> pdb=" O LEU C 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS C 191 " --> pdb=" O GLY C 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL C 154 " --> pdb=" O CYS C 191 " (cutoff:3.500A) Processing sheet with id=6, first strand: chain 'C' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY C 206 " --> pdb=" O GLY C 202 " (cutoff:3.500A) Processing sheet with id=7, first strand: chain 'D' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA D 153 " --> pdb=" O ALA D 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE D 148 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY D 187 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS D 150 " --> pdb=" O GLY D 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU D 189 " --> pdb=" O CYS D 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY D 152 " --> pdb=" O LEU D 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS D 191 " --> pdb=" O GLY D 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL D 154 " --> pdb=" O CYS D 191 " (cutoff:3.500A) Processing sheet with id=8, first strand: chain 'D' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY D 206 " --> pdb=" O GLY D 202 " (cutoff:3.500A) Processing sheet with id=9, first strand: chain 'E' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA E 153 " --> pdb=" O ALA E 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE E 148 " --> pdb=" O ILE E 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY E 187 " --> pdb=" O ILE E 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS E 150 " --> pdb=" O GLY E 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU E 189 " --> pdb=" O CYS E 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY E 152 " --> pdb=" O LEU E 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS E 191 " --> pdb=" O GLY E 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL E 154 " --> pdb=" O CYS E 191 " (cutoff:3.500A) Processing sheet with id=10, first strand: chain 'E' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY E 206 " --> pdb=" O GLY E 202 " (cutoff:3.500A) Processing sheet with id=11, first strand: chain 'F' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA F 153 " --> pdb=" O ALA F 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE F 148 " --> pdb=" O ILE F 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY F 187 " --> pdb=" O ILE F 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS F 150 " --> pdb=" O GLY F 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU F 189 " --> pdb=" O CYS F 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY F 152 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS F 191 " --> pdb=" O GLY F 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL F 154 " --> pdb=" O CYS F 191 " (cutoff:3.500A) Processing sheet with id=12, first strand: chain 'F' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY F 206 " --> pdb=" O GLY F 202 " (cutoff:3.500A) Processing sheet with id=13, first strand: chain 'G' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA G 153 " --> pdb=" O ALA G 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE G 148 " --> pdb=" O ILE G 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY G 187 " --> pdb=" O ILE G 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS G 150 " --> pdb=" O GLY G 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU G 189 " --> pdb=" O CYS G 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY G 152 " --> pdb=" O LEU G 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS G 191 " --> pdb=" O GLY G 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL G 154 " --> pdb=" O CYS G 191 " (cutoff:3.500A) Processing sheet with id=14, first strand: chain 'G' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY G 206 " --> pdb=" O GLY G 202 " (cutoff:3.500A) Processing sheet with id=15, first strand: chain 'H' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA H 153 " --> pdb=" O ALA H 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE H 148 " --> pdb=" O ILE H 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY H 187 " --> pdb=" O ILE H 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS H 150 " --> pdb=" O GLY H 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU H 189 " --> pdb=" O CYS H 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY H 152 " --> pdb=" O LEU H 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS H 191 " --> pdb=" O GLY H 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL H 154 " --> pdb=" O CYS H 191 " (cutoff:3.500A) Processing sheet with id=16, first strand: chain 'H' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY H 206 " --> pdb=" O GLY H 202 " (cutoff:3.500A) Processing sheet with id=17, first strand: chain 'I' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA I 153 " --> pdb=" O ALA I 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE I 148 " --> pdb=" O ILE I 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY I 187 " --> pdb=" O ILE I 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS I 150 " --> pdb=" O GLY I 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU I 189 " --> pdb=" O CYS I 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY I 152 " --> pdb=" O LEU I 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS I 191 " --> pdb=" O GLY I 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL I 154 " --> pdb=" O CYS I 191 " (cutoff:3.500A) Processing sheet with id=18, first strand: chain 'I' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY I 206 " --> pdb=" O GLY I 202 " (cutoff:3.500A) Processing sheet with id=19, first strand: chain 'J' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA J 153 " --> pdb=" O ALA J 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE J 148 " --> pdb=" O ILE J 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY J 187 " --> pdb=" O ILE J 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS J 150 " --> pdb=" O GLY J 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU J 189 " --> pdb=" O CYS J 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY J 152 " --> pdb=" O LEU J 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS J 191 " --> pdb=" O GLY J 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL J 154 " --> pdb=" O CYS J 191 " (cutoff:3.500A) Processing sheet with id=20, first strand: chain 'J' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A) Processing sheet with id=21, first strand: chain 'K' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA K 153 " --> pdb=" O ALA K 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE K 148 " --> pdb=" O ILE K 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY K 187 " --> pdb=" O ILE K 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS K 150 " --> pdb=" O GLY K 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU K 189 " --> pdb=" O CYS K 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY K 152 " --> pdb=" O LEU K 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS K 191 " --> pdb=" O GLY K 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL K 154 " --> pdb=" O CYS K 191 " (cutoff:3.500A) Processing sheet with id=22, first strand: chain 'K' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY K 206 " --> pdb=" O GLY K 202 " (cutoff:3.500A) Processing sheet with id=23, first strand: chain 'L' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA L 153 " --> pdb=" O ALA L 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE L 148 " --> pdb=" O ILE L 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY L 187 " --> pdb=" O ILE L 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS L 150 " --> pdb=" O GLY L 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU L 189 " --> pdb=" O CYS L 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY L 152 " --> pdb=" O LEU L 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS L 191 " --> pdb=" O GLY L 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL L 154 " --> pdb=" O CYS L 191 " (cutoff:3.500A) Processing sheet with id=24, first strand: chain 'L' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY L 206 " --> pdb=" O GLY L 202 " (cutoff:3.500A) Processing sheet with id=25, first strand: chain 'M' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA M 153 " --> pdb=" O ALA M 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE M 148 " --> pdb=" O ILE M 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY M 187 " --> pdb=" O ILE M 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS M 150 " --> pdb=" O GLY M 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU M 189 " --> pdb=" O CYS M 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY M 152 " --> pdb=" O LEU M 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS M 191 " --> pdb=" O GLY M 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL M 154 " --> pdb=" O CYS M 191 " (cutoff:3.500A) Processing sheet with id=26, first strand: chain 'M' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY M 206 " --> pdb=" O GLY M 202 " (cutoff:3.500A) Processing sheet with id=27, first strand: chain 'N' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA N 153 " --> pdb=" O ALA N 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE N 148 " --> pdb=" O ILE N 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY N 187 " --> pdb=" O ILE N 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS N 150 " --> pdb=" O GLY N 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU N 189 " --> pdb=" O CYS N 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY N 152 " --> pdb=" O LEU N 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS N 191 " --> pdb=" O GLY N 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL N 154 " --> pdb=" O CYS N 191 " (cutoff:3.500A) Processing sheet with id=28, first strand: chain 'N' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY N 206 " --> pdb=" O GLY N 202 " (cutoff:3.500A) Processing sheet with id=29, first strand: chain 'O' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA O 153 " --> pdb=" O ALA O 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE O 148 " --> pdb=" O ILE O 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY O 187 " --> pdb=" O ILE O 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS O 150 " --> pdb=" O GLY O 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU O 189 " --> pdb=" O CYS O 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY O 152 " --> pdb=" O LEU O 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS O 191 " --> pdb=" O GLY O 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL O 154 " --> pdb=" O CYS O 191 " (cutoff:3.500A) Processing sheet with id=30, first strand: chain 'O' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY O 206 " --> pdb=" O GLY O 202 " (cutoff:3.500A) Processing sheet with id=31, first strand: chain 'P' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA P 153 " --> pdb=" O ALA P 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE P 148 " --> pdb=" O ILE P 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY P 187 " --> pdb=" O ILE P 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS P 150 " --> pdb=" O GLY P 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU P 189 " --> pdb=" O CYS P 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY P 152 " --> pdb=" O LEU P 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS P 191 " --> pdb=" O GLY P 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL P 154 " --> pdb=" O CYS P 191 " (cutoff:3.500A) Processing sheet with id=32, first strand: chain 'P' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY P 206 " --> pdb=" O GLY P 202 " (cutoff:3.500A) Processing sheet with id=33, first strand: chain 'Q' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Q 153 " --> pdb=" O ALA Q 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE Q 148 " --> pdb=" O ILE Q 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Q 187 " --> pdb=" O ILE Q 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS Q 150 " --> pdb=" O GLY Q 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU Q 189 " --> pdb=" O CYS Q 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Q 152 " --> pdb=" O LEU Q 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS Q 191 " --> pdb=" O GLY Q 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL Q 154 " --> pdb=" O CYS Q 191 " (cutoff:3.500A) Processing sheet with id=34, first strand: chain 'Q' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY Q 206 " --> pdb=" O GLY Q 202 " (cutoff:3.500A) Processing sheet with id=35, first strand: chain 'R' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA R 153 " --> pdb=" O ALA R 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE R 148 " --> pdb=" O ILE R 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY R 187 " --> pdb=" O ILE R 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS R 150 " --> pdb=" O GLY R 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU R 189 " --> pdb=" O CYS R 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY R 152 " --> pdb=" O LEU R 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS R 191 " --> pdb=" O GLY R 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL R 154 " --> pdb=" O CYS R 191 " (cutoff:3.500A) Processing sheet with id=36, first strand: chain 'R' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY R 206 " --> pdb=" O GLY R 202 " (cutoff:3.500A) Processing sheet with id=37, first strand: chain 'S' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA S 153 " --> pdb=" O ALA S 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE S 148 " --> pdb=" O ILE S 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY S 187 " --> pdb=" O ILE S 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS S 150 " --> pdb=" O GLY S 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU S 189 " --> pdb=" O CYS S 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY S 152 " --> pdb=" O LEU S 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS S 191 " --> pdb=" O GLY S 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL S 154 " --> pdb=" O CYS S 191 " (cutoff:3.500A) Processing sheet with id=38, first strand: chain 'S' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY S 206 " --> pdb=" O GLY S 202 " (cutoff:3.500A) Processing sheet with id=39, first strand: chain 'T' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA T 153 " --> pdb=" O ALA T 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE T 148 " --> pdb=" O ILE T 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY T 187 " --> pdb=" O ILE T 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS T 150 " --> pdb=" O GLY T 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU T 189 " --> pdb=" O CYS T 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY T 152 " --> pdb=" O LEU T 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS T 191 " --> pdb=" O GLY T 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL T 154 " --> pdb=" O CYS T 191 " (cutoff:3.500A) Processing sheet with id=40, first strand: chain 'T' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY T 206 " --> pdb=" O GLY T 202 " (cutoff:3.500A) Processing sheet with id=41, first strand: chain 'U' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA U 153 " --> pdb=" O ALA U 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE U 148 " --> pdb=" O ILE U 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY U 187 " --> pdb=" O ILE U 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS U 150 " --> pdb=" O GLY U 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU U 189 " --> pdb=" O CYS U 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY U 152 " --> pdb=" O LEU U 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS U 191 " --> pdb=" O GLY U 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL U 154 " --> pdb=" O CYS U 191 " (cutoff:3.500A) Processing sheet with id=42, first strand: chain 'U' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY U 206 " --> pdb=" O GLY U 202 " (cutoff:3.500A) Processing sheet with id=43, first strand: chain 'V' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA V 153 " --> pdb=" O ALA V 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE V 148 " --> pdb=" O ILE V 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY V 187 " --> pdb=" O ILE V 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS V 150 " --> pdb=" O GLY V 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU V 189 " --> pdb=" O CYS V 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY V 152 " --> pdb=" O LEU V 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS V 191 " --> pdb=" O GLY V 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL V 154 " --> pdb=" O CYS V 191 " (cutoff:3.500A) Processing sheet with id=44, first strand: chain 'V' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY V 206 " --> pdb=" O GLY V 202 " (cutoff:3.500A) Processing sheet with id=45, first strand: chain 'W' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA W 153 " --> pdb=" O ALA W 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE W 148 " --> pdb=" O ILE W 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY W 187 " --> pdb=" O ILE W 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS W 150 " --> pdb=" O GLY W 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU W 189 " --> pdb=" O CYS W 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY W 152 " --> pdb=" O LEU W 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS W 191 " --> pdb=" O GLY W 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL W 154 " --> pdb=" O CYS W 191 " (cutoff:3.500A) Processing sheet with id=46, first strand: chain 'W' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY W 206 " --> pdb=" O GLY W 202 " (cutoff:3.500A) Processing sheet with id=47, first strand: chain 'X' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA X 153 " --> pdb=" O ALA X 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE X 148 " --> pdb=" O ILE X 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY X 187 " --> pdb=" O ILE X 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS X 150 " --> pdb=" O GLY X 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU X 189 " --> pdb=" O CYS X 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY X 152 " --> pdb=" O LEU X 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS X 191 " --> pdb=" O GLY X 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL X 154 " --> pdb=" O CYS X 191 " (cutoff:3.500A) Processing sheet with id=48, first strand: chain 'X' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY X 206 " --> pdb=" O GLY X 202 " (cutoff:3.500A) Processing sheet with id=49, first strand: chain 'Y' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Y 153 " --> pdb=" O ALA Y 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE Y 148 " --> pdb=" O ILE Y 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Y 187 " --> pdb=" O ILE Y 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS Y 150 " --> pdb=" O GLY Y 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU Y 189 " --> pdb=" O CYS Y 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Y 152 " --> pdb=" O LEU Y 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS Y 191 " --> pdb=" O GLY Y 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL Y 154 " --> pdb=" O CYS Y 191 " (cutoff:3.500A) Processing sheet with id=50, first strand: chain 'Y' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY Y 206 " --> pdb=" O GLY Y 202 " (cutoff:3.500A) Processing sheet with id=51, first strand: chain 'Z' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Z 153 " --> pdb=" O ALA Z 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE Z 148 " --> pdb=" O ILE Z 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Z 187 " --> pdb=" O ILE Z 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS Z 150 " --> pdb=" O GLY Z 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU Z 189 " --> pdb=" O CYS Z 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Z 152 " --> pdb=" O LEU Z 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS Z 191 " --> pdb=" O GLY Z 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL Z 154 " --> pdb=" O CYS Z 191 " (cutoff:3.500A) Processing sheet with id=52, first strand: chain 'Z' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY Z 206 " --> pdb=" O GLY Z 202 " (cutoff:3.500A) Processing sheet with id=53, first strand: chain '0' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 0 153 " --> pdb=" O ALA 0 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 0 148 " --> pdb=" O ILE 0 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 0 187 " --> pdb=" O ILE 0 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 0 150 " --> pdb=" O GLY 0 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 0 189 " --> pdb=" O CYS 0 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 0 152 " --> pdb=" O LEU 0 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 0 191 " --> pdb=" O GLY 0 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 0 154 " --> pdb=" O CYS 0 191 " (cutoff:3.500A) Processing sheet with id=54, first strand: chain '0' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 0 206 " --> pdb=" O GLY 0 202 " (cutoff:3.500A) Processing sheet with id=55, first strand: chain '1' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 1 153 " --> pdb=" O ALA 1 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 1 148 " --> pdb=" O ILE 1 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 1 187 " --> pdb=" O ILE 1 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 1 150 " --> pdb=" O GLY 1 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 1 189 " --> pdb=" O CYS 1 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 1 152 " --> pdb=" O LEU 1 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 1 191 " --> pdb=" O GLY 1 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 1 154 " --> pdb=" O CYS 1 191 " (cutoff:3.500A) Processing sheet with id=56, first strand: chain '1' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 1 206 " --> pdb=" O GLY 1 202 " (cutoff:3.500A) Processing sheet with id=57, first strand: chain '2' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 2 153 " --> pdb=" O ALA 2 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 2 148 " --> pdb=" O ILE 2 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 2 187 " --> pdb=" O ILE 2 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 2 150 " --> pdb=" O GLY 2 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 2 189 " --> pdb=" O CYS 2 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 2 152 " --> pdb=" O LEU 2 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 2 191 " --> pdb=" O GLY 2 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 2 154 " --> pdb=" O CYS 2 191 " (cutoff:3.500A) Processing sheet with id=58, first strand: chain '2' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 2 206 " --> pdb=" O GLY 2 202 " (cutoff:3.500A) Processing sheet with id=59, first strand: chain '3' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 3 153 " --> pdb=" O ALA 3 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 3 148 " --> pdb=" O ILE 3 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 3 187 " --> pdb=" O ILE 3 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 3 150 " --> pdb=" O GLY 3 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 3 189 " --> pdb=" O CYS 3 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 3 152 " --> pdb=" O LEU 3 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 3 191 " --> pdb=" O GLY 3 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 3 154 " --> pdb=" O CYS 3 191 " (cutoff:3.500A) Processing sheet with id=60, first strand: chain '3' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 3 206 " --> pdb=" O GLY 3 202 " (cutoff:3.500A) Processing sheet with id=61, first strand: chain '4' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 4 153 " --> pdb=" O ALA 4 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 4 148 " --> pdb=" O ILE 4 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 4 187 " --> pdb=" O ILE 4 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 4 150 " --> pdb=" O GLY 4 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 4 189 " --> pdb=" O CYS 4 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 4 152 " --> pdb=" O LEU 4 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 4 191 " --> pdb=" O GLY 4 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 4 154 " --> pdb=" O CYS 4 191 " (cutoff:3.500A) Processing sheet with id=62, first strand: chain '4' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY 4 206 " --> pdb=" O GLY 4 202 " (cutoff:3.500A) Processing sheet with id=63, first strand: chain '5' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 5 153 " --> pdb=" O ALA 5 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 5 148 " --> pdb=" O ILE 5 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 5 187 " --> pdb=" O ILE 5 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 5 150 " --> pdb=" O GLY 5 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 5 189 " --> pdb=" O CYS 5 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 5 152 " --> pdb=" O LEU 5 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS 5 191 " --> pdb=" O GLY 5 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL 5 154 " --> pdb=" O CYS 5 191 " (cutoff:3.500A) Processing sheet with id=64, first strand: chain '5' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY 5 206 " --> pdb=" O GLY 5 202 " (cutoff:3.500A) Processing sheet with id=65, first strand: chain '6' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 6 153 " --> pdb=" O ALA 6 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 6 148 " --> pdb=" O ILE 6 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 6 187 " --> pdb=" O ILE 6 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 6 150 " --> pdb=" O GLY 6 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 6 189 " --> pdb=" O CYS 6 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 6 152 " --> pdb=" O LEU 6 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 6 191 " --> pdb=" O GLY 6 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 6 154 " --> pdb=" O CYS 6 191 " (cutoff:3.500A) Processing sheet with id=66, first strand: chain '6' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 6 206 " --> pdb=" O GLY 6 202 " (cutoff:3.500A) Processing sheet with id=67, first strand: chain '7' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 7 153 " --> pdb=" O ALA 7 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 7 148 " --> pdb=" O ILE 7 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 7 187 " --> pdb=" O ILE 7 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 7 150 " --> pdb=" O GLY 7 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 7 189 " --> pdb=" O CYS 7 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 7 152 " --> pdb=" O LEU 7 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 7 191 " --> pdb=" O GLY 7 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 7 154 " --> pdb=" O CYS 7 191 " (cutoff:3.500A) Processing sheet with id=68, first strand: chain '7' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 7 206 " --> pdb=" O GLY 7 202 " (cutoff:3.500A) Processing sheet with id=69, first strand: chain '8' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 8 153 " --> pdb=" O ALA 8 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 8 148 " --> pdb=" O ILE 8 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 8 187 " --> pdb=" O ILE 8 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 8 150 " --> pdb=" O GLY 8 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 8 189 " --> pdb=" O CYS 8 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 8 152 " --> pdb=" O LEU 8 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 8 191 " --> pdb=" O GLY 8 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 8 154 " --> pdb=" O CYS 8 191 " (cutoff:3.500A) Processing sheet with id=70, first strand: chain '8' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 8 206 " --> pdb=" O GLY 8 202 " (cutoff:3.500A) Processing sheet with id=71, first strand: chain '9' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 9 153 " --> pdb=" O ALA 9 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 9 148 " --> pdb=" O ILE 9 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 9 187 " --> pdb=" O ILE 9 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 9 150 " --> pdb=" O GLY 9 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 9 189 " --> pdb=" O CYS 9 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 9 152 " --> pdb=" O LEU 9 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 9 191 " --> pdb=" O GLY 9 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 9 154 " --> pdb=" O CYS 9 191 " (cutoff:3.500A) Processing sheet with id=72, first strand: chain '9' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 9 206 " --> pdb=" O GLY 9 202 " (cutoff:3.500A) Processing sheet with id=73, first strand: chain 'a' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA a 153 " --> pdb=" O ALA a 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE a 148 " --> pdb=" O ILE a 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY a 187 " --> pdb=" O ILE a 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS a 150 " --> pdb=" O GLY a 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU a 189 " --> pdb=" O CYS a 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY a 152 " --> pdb=" O LEU a 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS a 191 " --> pdb=" O GLY a 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL a 154 " --> pdb=" O CYS a 191 " (cutoff:3.500A) Processing sheet with id=74, first strand: chain 'a' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY a 206 " --> pdb=" O GLY a 202 " (cutoff:3.500A) Processing sheet with id=75, first strand: chain 'b' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA b 153 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE b 148 " --> pdb=" O ILE b 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY b 187 " --> pdb=" O ILE b 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS b 150 " --> pdb=" O GLY b 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU b 189 " --> pdb=" O CYS b 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY b 152 " --> pdb=" O LEU b 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS b 191 " --> pdb=" O GLY b 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL b 154 " --> pdb=" O CYS b 191 " (cutoff:3.500A) Processing sheet with id=76, first strand: chain 'b' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY b 206 " --> pdb=" O GLY b 202 " (cutoff:3.500A) Processing sheet with id=77, first strand: chain 'c' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA c 153 " --> pdb=" O ALA c 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE c 148 " --> pdb=" O ILE c 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY c 187 " --> pdb=" O ILE c 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS c 150 " --> pdb=" O GLY c 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU c 189 " --> pdb=" O CYS c 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY c 152 " --> pdb=" O LEU c 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS c 191 " --> pdb=" O GLY c 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL c 154 " --> pdb=" O CYS c 191 " (cutoff:3.500A) Processing sheet with id=78, first strand: chain 'c' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY c 206 " --> pdb=" O GLY c 202 " (cutoff:3.500A) Processing sheet with id=79, first strand: chain 'd' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA d 153 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE d 148 " --> pdb=" O ILE d 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY d 187 " --> pdb=" O ILE d 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS d 150 " --> pdb=" O GLY d 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU d 189 " --> pdb=" O CYS d 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY d 152 " --> pdb=" O LEU d 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS d 191 " --> pdb=" O GLY d 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL d 154 " --> pdb=" O CYS d 191 " (cutoff:3.500A) Processing sheet with id=80, first strand: chain 'd' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY d 206 " --> pdb=" O GLY d 202 " (cutoff:3.500A) Processing sheet with id=81, first strand: chain 'e' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA e 153 " --> pdb=" O ALA e 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE e 148 " --> pdb=" O ILE e 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY e 187 " --> pdb=" O ILE e 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS e 150 " --> pdb=" O GLY e 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU e 189 " --> pdb=" O CYS e 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY e 152 " --> pdb=" O LEU e 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS e 191 " --> pdb=" O GLY e 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL e 154 " --> pdb=" O CYS e 191 " (cutoff:3.500A) Processing sheet with id=82, first strand: chain 'e' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY e 206 " --> pdb=" O GLY e 202 " (cutoff:3.500A) Processing sheet with id=83, first strand: chain 'f' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA f 153 " --> pdb=" O ALA f 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE f 148 " --> pdb=" O ILE f 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY f 187 " --> pdb=" O ILE f 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS f 150 " --> pdb=" O GLY f 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU f 189 " --> pdb=" O CYS f 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY f 152 " --> pdb=" O LEU f 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS f 191 " --> pdb=" O GLY f 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL f 154 " --> pdb=" O CYS f 191 " (cutoff:3.500A) Processing sheet with id=84, first strand: chain 'f' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY f 206 " --> pdb=" O GLY f 202 " (cutoff:3.500A) Processing sheet with id=85, first strand: chain 'g' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA g 153 " --> pdb=" O ALA g 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE g 148 " --> pdb=" O ILE g 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY g 187 " --> pdb=" O ILE g 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS g 150 " --> pdb=" O GLY g 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU g 189 " --> pdb=" O CYS g 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY g 152 " --> pdb=" O LEU g 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS g 191 " --> pdb=" O GLY g 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL g 154 " --> pdb=" O CYS g 191 " (cutoff:3.500A) Processing sheet with id=86, first strand: chain 'g' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY g 206 " --> pdb=" O GLY g 202 " (cutoff:3.500A) Processing sheet with id=87, first strand: chain 'h' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA h 153 " --> pdb=" O ALA h 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE h 148 " --> pdb=" O ILE h 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY h 187 " --> pdb=" O ILE h 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS h 150 " --> pdb=" O GLY h 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU h 189 " --> pdb=" O CYS h 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY h 152 " --> pdb=" O LEU h 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS h 191 " --> pdb=" O GLY h 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL h 154 " --> pdb=" O CYS h 191 " (cutoff:3.500A) Processing sheet with id=88, first strand: chain 'h' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY h 206 " --> pdb=" O GLY h 202 " (cutoff:3.500A) Processing sheet with id=89, first strand: chain 'i' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA i 153 " --> pdb=" O ALA i 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE i 148 " --> pdb=" O ILE i 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY i 187 " --> pdb=" O ILE i 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS i 150 " --> pdb=" O GLY i 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU i 189 " --> pdb=" O CYS i 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY i 152 " --> pdb=" O LEU i 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS i 191 " --> pdb=" O GLY i 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL i 154 " --> pdb=" O CYS i 191 " (cutoff:3.500A) Processing sheet with id=90, first strand: chain 'i' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY i 206 " --> pdb=" O GLY i 202 " (cutoff:3.500A) Processing sheet with id=91, first strand: chain 'j' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA j 153 " --> pdb=" O ALA j 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE j 148 " --> pdb=" O ILE j 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY j 187 " --> pdb=" O ILE j 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS j 150 " --> pdb=" O GLY j 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU j 189 " --> pdb=" O CYS j 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY j 152 " --> pdb=" O LEU j 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS j 191 " --> pdb=" O GLY j 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL j 154 " --> pdb=" O CYS j 191 " (cutoff:3.500A) Processing sheet with id=92, first strand: chain 'j' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A) Processing sheet with id=93, first strand: chain 'k' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA k 153 " --> pdb=" O ALA k 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE k 148 " --> pdb=" O ILE k 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY k 187 " --> pdb=" O ILE k 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS k 150 " --> pdb=" O GLY k 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU k 189 " --> pdb=" O CYS k 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY k 152 " --> pdb=" O LEU k 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS k 191 " --> pdb=" O GLY k 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL k 154 " --> pdb=" O CYS k 191 " (cutoff:3.500A) Processing sheet with id=94, first strand: chain 'k' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY k 206 " --> pdb=" O GLY k 202 " (cutoff:3.500A) Processing sheet with id=95, first strand: chain 'l' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA l 153 " --> pdb=" O ALA l 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE l 148 " --> pdb=" O ILE l 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY l 187 " --> pdb=" O ILE l 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS l 150 " --> pdb=" O GLY l 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU l 189 " --> pdb=" O CYS l 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY l 152 " --> pdb=" O LEU l 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS l 191 " --> pdb=" O GLY l 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL l 154 " --> pdb=" O CYS l 191 " (cutoff:3.500A) Processing sheet with id=96, first strand: chain 'l' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY l 206 " --> pdb=" O GLY l 202 " (cutoff:3.500A) Processing sheet with id=97, first strand: chain 'm' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA m 153 " --> pdb=" O ALA m 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE m 148 " --> pdb=" O ILE m 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY m 187 " --> pdb=" O ILE m 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS m 150 " --> pdb=" O GLY m 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU m 189 " --> pdb=" O CYS m 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY m 152 " --> pdb=" O LEU m 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS m 191 " --> pdb=" O GLY m 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL m 154 " --> pdb=" O CYS m 191 " (cutoff:3.500A) Processing sheet with id=98, first strand: chain 'm' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY m 206 " --> pdb=" O GLY m 202 " (cutoff:3.500A) Processing sheet with id=99, first strand: chain 'n' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA n 153 " --> pdb=" O ALA n 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE n 148 " --> pdb=" O ILE n 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY n 187 " --> pdb=" O ILE n 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS n 150 " --> pdb=" O GLY n 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU n 189 " --> pdb=" O CYS n 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY n 152 " --> pdb=" O LEU n 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS n 191 " --> pdb=" O GLY n 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL n 154 " --> pdb=" O CYS n 191 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY n 206 " --> pdb=" O GLY n 202 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'o' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA o 153 " --> pdb=" O ALA o 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE o 148 " --> pdb=" O ILE o 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY o 187 " --> pdb=" O ILE o 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS o 150 " --> pdb=" O GLY o 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU o 189 " --> pdb=" O CYS o 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY o 152 " --> pdb=" O LEU o 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS o 191 " --> pdb=" O GLY o 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL o 154 " --> pdb=" O CYS o 191 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY o 206 " --> pdb=" O GLY o 202 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'p' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA p 153 " --> pdb=" O ALA p 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE p 148 " --> pdb=" O ILE p 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY p 187 " --> pdb=" O ILE p 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS p 150 " --> pdb=" O GLY p 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU p 189 " --> pdb=" O CYS p 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY p 152 " --> pdb=" O LEU p 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS p 191 " --> pdb=" O GLY p 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL p 154 " --> pdb=" O CYS p 191 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY p 206 " --> pdb=" O GLY p 202 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'q' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA q 153 " --> pdb=" O ALA q 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE q 148 " --> pdb=" O ILE q 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY q 187 " --> pdb=" O ILE q 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS q 150 " --> pdb=" O GLY q 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU q 189 " --> pdb=" O CYS q 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY q 152 " --> pdb=" O LEU q 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS q 191 " --> pdb=" O GLY q 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL q 154 " --> pdb=" O CYS q 191 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY q 206 " --> pdb=" O GLY q 202 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'r' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA r 153 " --> pdb=" O ALA r 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE r 148 " --> pdb=" O ILE r 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY r 187 " --> pdb=" O ILE r 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS r 150 " --> pdb=" O GLY r 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU r 189 " --> pdb=" O CYS r 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY r 152 " --> pdb=" O LEU r 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS r 191 " --> pdb=" O GLY r 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL r 154 " --> pdb=" O CYS r 191 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY r 206 " --> pdb=" O GLY r 202 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 's' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA s 153 " --> pdb=" O ALA s 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE s 148 " --> pdb=" O ILE s 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY s 187 " --> pdb=" O ILE s 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS s 150 " --> pdb=" O GLY s 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU s 189 " --> pdb=" O CYS s 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY s 152 " --> pdb=" O LEU s 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS s 191 " --> pdb=" O GLY s 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL s 154 " --> pdb=" O CYS s 191 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY s 206 " --> pdb=" O GLY s 202 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 't' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA t 153 " --> pdb=" O ALA t 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE t 148 " --> pdb=" O ILE t 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY t 187 " --> pdb=" O ILE t 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS t 150 " --> pdb=" O GLY t 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU t 189 " --> pdb=" O CYS t 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY t 152 " --> pdb=" O LEU t 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS t 191 " --> pdb=" O GLY t 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL t 154 " --> pdb=" O CYS t 191 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY t 206 " --> pdb=" O GLY t 202 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'u' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA u 153 " --> pdb=" O ALA u 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE u 148 " --> pdb=" O ILE u 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY u 187 " --> pdb=" O ILE u 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS u 150 " --> pdb=" O GLY u 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU u 189 " --> pdb=" O CYS u 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY u 152 " --> pdb=" O LEU u 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS u 191 " --> pdb=" O GLY u 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL u 154 " --> pdb=" O CYS u 191 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY u 206 " --> pdb=" O GLY u 202 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'v' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA v 153 " --> pdb=" O ALA v 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE v 148 " --> pdb=" O ILE v 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY v 187 " --> pdb=" O ILE v 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS v 150 " --> pdb=" O GLY v 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU v 189 " --> pdb=" O CYS v 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY v 152 " --> pdb=" O LEU v 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS v 191 " --> pdb=" O GLY v 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL v 154 " --> pdb=" O CYS v 191 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY v 206 " --> pdb=" O GLY v 202 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'w' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA w 153 " --> pdb=" O ALA w 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE w 148 " --> pdb=" O ILE w 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY w 187 " --> pdb=" O ILE w 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS w 150 " --> pdb=" O GLY w 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU w 189 " --> pdb=" O CYS w 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY w 152 " --> pdb=" O LEU w 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS w 191 " --> pdb=" O GLY w 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL w 154 " --> pdb=" O CYS w 191 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY w 206 " --> pdb=" O GLY w 202 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'x' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA x 153 " --> pdb=" O ALA x 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE x 148 " --> pdb=" O ILE x 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY x 187 " --> pdb=" O ILE x 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS x 150 " --> pdb=" O GLY x 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU x 189 " --> pdb=" O CYS x 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY x 152 " --> pdb=" O LEU x 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS x 191 " --> pdb=" O GLY x 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL x 154 " --> pdb=" O CYS x 191 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY x 206 " --> pdb=" O GLY x 202 " (cutoff:3.500A) 3780 hydrogen bonds defined for protein. 11340 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: 35.17 Time building geometry restraints manager: 15.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 23940 1.35 - 1.46: 14940 1.46 - 1.58: 31200 1.58 - 1.70: 0 1.70 - 1.81: 480 Bond restraints: 70560 Sorted by residual: bond pdb=" N VAL W 73 " pdb=" CA VAL W 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL u 73 " pdb=" CA VAL u 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL B 73 " pdb=" CA VAL B 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL 4 73 " pdb=" CA VAL 4 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL X 73 " pdb=" CA VAL X 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 ... (remaining 70555 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.04: 91500 1.04 - 2.08: 2448 2.08 - 3.13: 1440 3.13 - 4.17: 12 4.17 - 5.21: 240 Bond angle restraints: 95640 Sorted by residual: angle pdb=" CA ASP B 193 " pdb=" CB ASP B 193 " pdb=" CG ASP B 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP h 193 " pdb=" CB ASP h 193 " pdb=" CG ASP h 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP l 193 " pdb=" CB ASP l 193 " pdb=" CG ASP l 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP b 193 " pdb=" CB ASP b 193 " pdb=" CG ASP b 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP u 193 " pdb=" CB ASP u 193 " pdb=" CG ASP u 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 ... (remaining 95635 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.35: 38940 15.35 - 30.70: 1500 30.70 - 46.05: 780 46.05 - 61.40: 60 61.40 - 76.75: 60 Dihedral angle restraints: 41340 sinusoidal: 15120 harmonic: 26220 Sorted by residual: dihedral pdb=" CD ARG h 74 " pdb=" NE ARG h 74 " pdb=" CZ ARG h 74 " pdb=" NH1 ARG h 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 dihedral pdb=" CD ARG I 74 " pdb=" NE ARG I 74 " pdb=" CZ ARG I 74 " pdb=" NH1 ARG I 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 dihedral pdb=" CD ARG W 74 " pdb=" NE ARG W 74 " pdb=" CZ ARG W 74 " pdb=" NH1 ARG W 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 ... (remaining 41337 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 7116 0.038 - 0.076: 2628 0.076 - 0.114: 1188 0.114 - 0.152: 228 0.152 - 0.191: 60 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CA VAL X 73 " pdb=" N VAL X 73 " pdb=" C VAL X 73 " pdb=" CB VAL X 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 chirality pdb=" CA VAL k 73 " pdb=" N VAL k 73 " pdb=" C VAL k 73 " pdb=" CB VAL k 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 chirality pdb=" CA VAL W 73 " pdb=" N VAL W 73 " pdb=" C VAL W 73 " pdb=" CB VAL W 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 ... (remaining 11217 not shown) Planarity restraints: 12480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG m 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG m 74 " -0.035 2.00e-02 2.50e+03 pdb=" CZ ARG m 74 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG m 74 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG m 74 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG a 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG a 74 " -0.035 2.00e-02 2.50e+03 pdb=" CZ ARG a 74 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG a 74 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG a 74 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG Y 74 " -0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG Y 74 " 0.035 2.00e-02 2.50e+03 pdb=" CZ ARG Y 74 " 0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG Y 74 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG Y 74 " -0.020 2.00e-02 2.50e+03 ... (remaining 12477 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 1602 2.71 - 3.26: 66816 3.26 - 3.80: 119370 3.80 - 4.35: 161610 4.35 - 4.90: 259968 Nonbonded interactions: 609366 Sorted by model distance: nonbonded pdb=" OH TYR W 114 " pdb=" OH TYR 5 114 " model vdw 2.160 3.040 nonbonded pdb=" OH TYR C 114 " pdb=" OH TYR u 114 " model vdw 2.160 3.040 nonbonded pdb=" OH TYR h 114 " pdb=" OH TYR j 114 " model vdw 2.160 3.040 nonbonded pdb=" OH TYR i 114 " pdb=" OH TYR k 114 " model vdw 2.160 3.040 nonbonded pdb=" OH TYR I 114 " pdb=" OH TYR S 114 " model vdw 2.160 3.040 ... (remaining 609361 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.040 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 1.830 Check model and map are aligned: 0.380 Set scattering table: 0.480 Process input model: 107.870 Find NCS groups from input model: 2.030 Set up NCS constraints: 0.740 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 126.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 70560 Z= 0.199 Angle : 0.541 5.212 95640 Z= 0.361 Chirality : 0.049 0.191 11220 Planarity : 0.019 0.267 12480 Dihedral : 10.649 76.746 24660 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 3.36 % Allowed : 4.20 % Favored : 92.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.00 (0.10), residues: 9300 helix: 2.50 (0.08), residues: 4200 sheet: -0.66 (0.11), residues: 2280 loop : 1.52 (0.13), residues: 2820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP G 125 HIS 0.002 0.001 HIS l 75 PHE 0.003 0.001 PHE D 186 TYR 0.003 0.001 TYR 9 114 ARG 0.002 0.000 ARG L 138 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2520 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 2280 time to evaluate : 6.020 Fit side-chains REVERT: B 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8310 (mt) REVERT: B 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp) REVERT: B 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8458 (tttp) REVERT: B 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7480 (mt-10) REVERT: B 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0) REVERT: C 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7727 (mp0) REVERT: C 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8026 (tpt) REVERT: D 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7715 (mp0) REVERT: D 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8021 (tpt) REVERT: E 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7348 (mm-30) REVERT: E 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8050 (m110) REVERT: E 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7721 (mt-10) REVERT: E 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5483 (mt0) REVERT: F 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7500 (mp0) REVERT: F 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7733 (ttm) REVERT: F 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0) REVERT: F 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8530 (mmp) REVERT: G 149 ILE cc_start: 0.8519 (mp) cc_final: 0.8313 (mt) REVERT: G 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp) REVERT: G 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8465 (tttp) REVERT: G 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7443 (mt-10) REVERT: G 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5460 (mt0) REVERT: H 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7346 (mm-30) REVERT: H 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110) REVERT: H 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7754 (mt-10) REVERT: H 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5485 (mt0) REVERT: I 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8020 (tpp) REVERT: I 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8473 (tttp) REVERT: I 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7437 (mt-10) REVERT: I 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5463 (mt0) REVERT: J 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7727 (mp0) REVERT: J 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8012 (tpt) REVERT: K 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7502 (mp0) REVERT: K 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm) REVERT: K 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8033 (mt0) REVERT: K 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8559 (mmp) REVERT: L 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7348 (mm-30) REVERT: L 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110) REVERT: L 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7761 (mt-10) REVERT: L 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8692 (mmp) REVERT: L 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5499 (mt0) REVERT: M 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7486 (mp0) REVERT: M 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7730 (ttm) REVERT: M 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0) REVERT: M 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8540 (mmp) REVERT: N 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7361 (mm-30) REVERT: N 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8053 (m110) REVERT: N 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7748 (mt-10) REVERT: N 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5495 (mt0) REVERT: O 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7516 (mp0) REVERT: O 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm) REVERT: O 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8034 (mt0) REVERT: O 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp) REVERT: P 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt) REVERT: P 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8024 (tpp) REVERT: P 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8451 (tttp) REVERT: P 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7490 (mt-10) REVERT: P 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: Q 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7512 (mp0) REVERT: Q 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm) REVERT: Q 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8036 (mt0) REVERT: Q 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp) REVERT: R 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7353 (mm-30) REVERT: R 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8058 (m110) REVERT: R 194 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8167 (tpt) REVERT: R 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7720 (mt-10) REVERT: R 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8682 (mmp) REVERT: R 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5498 (mt0) REVERT: S 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7731 (mp0) REVERT: S 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8025 (tpt) REVERT: T 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7712 (mp0) REVERT: T 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8022 (tpt) REVERT: U 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7500 (mp0) REVERT: U 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm) REVERT: U 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8035 (mt0) REVERT: U 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp) REVERT: V 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7360 (mm-30) REVERT: V 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8062 (m110) REVERT: V 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8167 (tpt) REVERT: V 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7737 (mt-10) REVERT: V 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5495 (mt0) REVERT: W 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt) REVERT: W 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: W 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8453 (tttp) REVERT: W 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7489 (mt-10) REVERT: W 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5458 (mt0) REVERT: X 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8311 (mt) REVERT: X 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: X 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8460 (tttp) REVERT: X 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7483 (mt-10) REVERT: X 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: Y 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7724 (mp0) REVERT: Y 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8015 (tpt) REVERT: 3 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: 3 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm) REVERT: 3 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8039 (mt0) REVERT: 3 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8539 (mmp) REVERT: 4 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8017 (tpp) REVERT: 4 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp) REVERT: 4 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7469 (mt-10) REVERT: 4 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: 5 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7728 (mp0) REVERT: 5 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8008 (tpt) REVERT: 6 131 GLU cc_start: 0.7689 (mp0) cc_final: 0.7348 (mm-30) REVERT: 6 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8048 (m110) REVERT: 6 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7722 (mt-10) REVERT: 6 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5484 (mt0) REVERT: 7 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: 7 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm) REVERT: 7 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8040 (mt0) REVERT: 7 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8531 (mmp) REVERT: 8 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7354 (mm-30) REVERT: 8 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8044 (m110) REVERT: 8 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7740 (mt-10) REVERT: 8 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8683 (mmp) REVERT: 8 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5489 (mt0) REVERT: 9 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7485 (mp0) REVERT: 9 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7736 (ttm) REVERT: 9 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8034 (mt0) REVERT: 9 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp) REVERT: a 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7730 (mp0) REVERT: a 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8022 (tpt) REVERT: b 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8020 (tpp) REVERT: b 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8466 (tttp) REVERT: b 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10) REVERT: b 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5457 (mt0) REVERT: c 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30) REVERT: c 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8051 (m110) REVERT: c 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt) REVERT: c 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7733 (mt-10) REVERT: c 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5485 (mt0) REVERT: h 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp) REVERT: h 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8469 (tttp) REVERT: h 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7474 (mt-10) REVERT: h 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0) REVERT: i 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7716 (mp0) REVERT: i 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8018 (tpt) REVERT: j 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7732 (mp0) REVERT: j 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8020 (tpt) REVERT: k 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: k 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp) REVERT: k 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10) REVERT: k 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5455 (mt0) REVERT: l 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8016 (tpp) REVERT: l 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8459 (tttp) REVERT: l 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7481 (mt-10) REVERT: l 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5461 (mt0) REVERT: m 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7740 (mp0) REVERT: m 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8015 (tpt) REVERT: o 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30) REVERT: o 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8050 (m110) REVERT: o 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt) REVERT: o 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7728 (mt-10) REVERT: o 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8682 (mmp) REVERT: o 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5488 (mt0) REVERT: p 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7500 (mp0) REVERT: p 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7731 (ttm) REVERT: p 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8032 (mt0) REVERT: p 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8532 (mmp) REVERT: q 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7359 (mm-30) REVERT: q 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8058 (m110) REVERT: q 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8164 (tpt) REVERT: q 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7743 (mt-10) REVERT: q 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5498 (mt0) REVERT: r 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7487 (mp0) REVERT: r 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7729 (ttm) REVERT: r 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8033 (mt0) REVERT: r 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8533 (mmp) REVERT: u 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp) REVERT: u 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8474 (tttp) REVERT: u 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7438 (mt-10) REVERT: u 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: v 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7737 (mp0) REVERT: v 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8017 (tpt) REVERT: w 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7351 (mm-30) REVERT: w 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8050 (m110) REVERT: w 194 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8148 (tpt) REVERT: w 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7751 (mt-10) REVERT: w 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8690 (mmp) REVERT: w 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5497 (mt0) REVERT: x 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: x 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7721 (ttm) REVERT: x 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8038 (mt0) REVERT: x 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8530 (mmp) outliers start: 240 outliers final: 96 residues processed: 2400 average time/residue: 1.8153 time to fit residues: 5449.7560 Evaluate side-chains 1974 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1812 time to evaluate : 5.717 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 194 MET Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 194 MET Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain D residue 194 MET Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 228 GLN Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 194 MET Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 194 MET Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 228 GLN Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 194 MET Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 194 MET Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 194 MET Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain L residue 228 GLN Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 194 MET Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 228 GLN Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 194 MET Chi-restraints excluded: chain P residue 193 ASP Chi-restraints excluded: chain P residue 194 MET Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 194 MET Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain R residue 228 GLN Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain S residue 194 MET Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain T residue 194 MET Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 194 MET Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 228 GLN Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain W residue 194 MET Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Y residue 194 MET Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 194 MET Chi-restraints excluded: chain 4 residue 193 ASP Chi-restraints excluded: chain 4 residue 194 MET Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 5 residue 194 MET Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 228 GLN Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 194 MET Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 8 residue 228 GLN Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 194 MET Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain a residue 194 MET Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 194 MET Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain c residue 228 GLN Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 193 ASP Chi-restraints excluded: chain h residue 194 MET Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain i residue 194 MET Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain j residue 194 MET Chi-restraints excluded: chain k residue 193 ASP Chi-restraints excluded: chain k residue 194 MET Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 193 ASP Chi-restraints excluded: chain l residue 194 MET Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain m residue 194 MET Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain o residue 228 GLN Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain p residue 194 MET Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain r residue 194 MET Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 193 ASP Chi-restraints excluded: chain u residue 194 MET Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain v residue 194 MET Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain w residue 228 GLN Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 194 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 10.0000 chunk 682 optimal weight: 6.9990 chunk 378 optimal weight: 1.9990 chunk 233 optimal weight: 10.0000 chunk 460 optimal weight: 0.6980 chunk 364 optimal weight: 0.9990 chunk 705 optimal weight: 10.0000 chunk 272 optimal weight: 0.8980 chunk 428 optimal weight: 7.9990 chunk 525 optimal weight: 4.9990 chunk 817 optimal weight: 7.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 75 HIS B 75 HIS C 75 HIS D 75 HIS E 75 HIS E 196 GLN F 75 HIS G 75 HIS H 75 HIS H 196 GLN I 75 HIS J 75 HIS K 75 HIS L 75 HIS L 196 GLN M 75 HIS N 75 HIS N 196 GLN O 75 HIS P 75 HIS Q 75 HIS R 75 HIS R 196 GLN S 75 HIS T 75 HIS U 75 HIS V 75 HIS V 196 GLN W 75 HIS X 75 HIS Y 75 HIS Z 75 HIS 0 75 HIS 1 75 HIS 2 75 HIS 3 75 HIS 4 75 HIS 5 75 HIS 6 75 HIS 6 196 GLN 7 75 HIS 8 75 HIS 8 196 GLN 9 75 HIS a 75 HIS b 75 HIS c 75 HIS c 196 GLN d 75 HIS e 75 HIS f 75 HIS g 75 HIS h 75 HIS i 75 HIS j 75 HIS k 75 HIS l 75 HIS m 75 HIS n 75 HIS o 75 HIS o 196 GLN p 75 HIS q 75 HIS q 196 GLN r 75 HIS s 75 HIS t 75 HIS u 75 HIS v 75 HIS w 75 HIS w 196 GLN x 75 HIS Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.2070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 70560 Z= 0.237 Angle : 0.463 5.043 95640 Z= 0.253 Chirality : 0.049 0.151 11220 Planarity : 0.004 0.033 12480 Dihedral : 5.863 79.159 10434 Min Nonbonded Distance : 2.587 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.52 % Favored : 99.48 % Rotamer: Outliers : 3.88 % Allowed : 9.73 % Favored : 86.39 % 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: 1.43 (0.09), residues: 9300 helix: 1.93 (0.08), residues: 4500 sheet: -1.23 (0.10), residues: 2280 loop : 1.65 (0.14), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP e 125 HIS 0.004 0.001 HIS 8 146 PHE 0.009 0.002 PHE W 223 TYR 0.006 0.001 TYR o 114 ARG 0.003 0.000 ARG l 200 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2223 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1946 time to evaluate : 5.728 Fit side-chains REVERT: B 74 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.8380 (ttm170) REVERT: B 211 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7593 (mt-10) REVERT: B 228 GLN cc_start: 0.5773 (OUTLIER) cc_final: 0.5506 (mt0) REVERT: C 105 GLU cc_start: 0.8278 (mm-30) cc_final: 0.8049 (mm-30) REVERT: D 105 GLU cc_start: 0.8276 (mm-30) cc_final: 0.8036 (mm-30) REVERT: E 105 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7522 (mp0) REVERT: E 131 GLU cc_start: 0.8078 (mp0) cc_final: 0.7786 (mm-30) REVERT: E 167 ASN cc_start: 0.8493 (m110) cc_final: 0.8063 (m110) REVERT: E 211 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7687 (mt-10) REVERT: E 228 GLN cc_start: 0.6063 (OUTLIER) cc_final: 0.5521 (mt0) REVERT: F 196 GLN cc_start: 0.8325 (mt0) cc_final: 0.8013 (mt0) REVERT: F 219 MET cc_start: 0.8962 (mmm) cc_final: 0.8705 (mmp) REVERT: G 74 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8386 (ttm170) REVERT: G 194 MET cc_start: 0.8230 (tpp) cc_final: 0.8024 (tpp) REVERT: G 199 ASN cc_start: 0.8730 (m-40) cc_final: 0.8469 (m-40) REVERT: G 211 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7555 (mt-10) REVERT: G 228 GLN cc_start: 0.5776 (OUTLIER) cc_final: 0.5511 (mt0) REVERT: H 105 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7525 (mp0) REVERT: H 131 GLU cc_start: 0.8079 (mp0) cc_final: 0.7782 (mm-30) REVERT: H 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8059 (m110) REVERT: H 211 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7719 (mt-10) REVERT: H 228 GLN cc_start: 0.6060 (OUTLIER) cc_final: 0.5523 (mt0) REVERT: I 74 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.8384 (ttm170) REVERT: I 194 MET cc_start: 0.8242 (tpp) cc_final: 0.8042 (tpp) REVERT: I 211 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7563 (mt-10) REVERT: I 228 GLN cc_start: 0.5781 (OUTLIER) cc_final: 0.5518 (mt0) REVERT: J 105 GLU cc_start: 0.8266 (mm-30) cc_final: 0.8064 (mm-30) REVERT: K 196 GLN cc_start: 0.8321 (mt0) cc_final: 0.8004 (mt0) REVERT: K 219 MET cc_start: 0.8989 (mmm) cc_final: 0.8646 (mmp) REVERT: L 105 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7520 (mp0) REVERT: L 131 GLU cc_start: 0.8082 (mp0) cc_final: 0.7782 (mm-30) REVERT: L 167 ASN cc_start: 0.8488 (m110) cc_final: 0.8059 (m110) REVERT: L 211 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7708 (mt-10) REVERT: L 228 GLN cc_start: 0.6068 (OUTLIER) cc_final: 0.5522 (mt0) REVERT: M 196 GLN cc_start: 0.8325 (mt0) cc_final: 0.8012 (mt0) REVERT: M 219 MET cc_start: 0.8975 (mmm) cc_final: 0.8634 (mmp) REVERT: N 105 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: N 131 GLU cc_start: 0.8083 (mp0) cc_final: 0.7788 (mm-30) REVERT: N 167 ASN cc_start: 0.8495 (m110) cc_final: 0.8070 (m110) REVERT: N 211 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7703 (mt-10) REVERT: N 228 GLN cc_start: 0.6066 (OUTLIER) cc_final: 0.5526 (mt0) REVERT: O 196 GLN cc_start: 0.8319 (mt0) cc_final: 0.8005 (mt0) REVERT: O 219 MET cc_start: 0.8972 (mmm) cc_final: 0.8635 (mmp) REVERT: P 74 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.8380 (ttm170) REVERT: P 194 MET cc_start: 0.8231 (tpp) cc_final: 0.8020 (tpp) REVERT: P 199 ASN cc_start: 0.8733 (m-40) cc_final: 0.8469 (m-40) REVERT: P 211 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7592 (mt-10) REVERT: P 228 GLN cc_start: 0.5765 (OUTLIER) cc_final: 0.5498 (mt0) REVERT: Q 196 GLN cc_start: 0.8320 (mt0) cc_final: 0.8006 (mt0) REVERT: Q 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8633 (mmp) REVERT: R 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: R 131 GLU cc_start: 0.8082 (mp0) cc_final: 0.7791 (mm-30) REVERT: R 167 ASN cc_start: 0.8494 (m110) cc_final: 0.8067 (m110) REVERT: R 194 MET cc_start: 0.8386 (tpp) cc_final: 0.7676 (tpt) REVERT: R 211 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7680 (mt-10) REVERT: R 228 GLN cc_start: 0.6078 (OUTLIER) cc_final: 0.5527 (mt0) REVERT: S 105 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8053 (mm-30) REVERT: T 105 GLU cc_start: 0.8270 (mm-30) cc_final: 0.8032 (mm-30) REVERT: U 196 GLN cc_start: 0.8319 (mt0) cc_final: 0.8004 (mt0) REVERT: U 219 MET cc_start: 0.8987 (mmm) cc_final: 0.8645 (mmp) REVERT: V 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7514 (mp0) REVERT: V 131 GLU cc_start: 0.8085 (mp0) cc_final: 0.7788 (mm-30) REVERT: V 167 ASN cc_start: 0.8499 (m110) cc_final: 0.8075 (m110) REVERT: V 194 MET cc_start: 0.8389 (tpp) cc_final: 0.7676 (tpt) REVERT: V 211 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7702 (mt-10) REVERT: V 228 GLN cc_start: 0.6068 (OUTLIER) cc_final: 0.5532 (mt0) REVERT: W 74 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.8380 (ttm170) REVERT: W 194 MET cc_start: 0.8230 (tpp) cc_final: 0.8022 (tpp) REVERT: W 199 ASN cc_start: 0.8732 (m-40) cc_final: 0.8468 (m-40) REVERT: W 211 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7590 (mt-10) REVERT: W 228 GLN cc_start: 0.5763 (OUTLIER) cc_final: 0.5496 (mt0) REVERT: X 74 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8380 (ttm170) REVERT: X 194 MET cc_start: 0.8228 (tpp) cc_final: 0.8019 (tpp) REVERT: X 199 ASN cc_start: 0.8743 (m-40) cc_final: 0.8479 (m-40) REVERT: X 211 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7590 (mt-10) REVERT: X 228 GLN cc_start: 0.5776 (OUTLIER) cc_final: 0.5510 (mt0) REVERT: Y 105 GLU cc_start: 0.8264 (mm-30) cc_final: 0.8063 (mm-30) REVERT: 3 196 GLN cc_start: 0.8325 (mt0) cc_final: 0.8007 (mt0) REVERT: 3 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8632 (mmp) REVERT: 4 74 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.8375 (ttm170) REVERT: 4 194 MET cc_start: 0.8239 (tpp) cc_final: 0.8036 (tpp) REVERT: 4 211 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7586 (mt-10) REVERT: 4 228 GLN cc_start: 0.5782 (OUTLIER) cc_final: 0.5516 (mt0) REVERT: 5 105 GLU cc_start: 0.8265 (mm-30) cc_final: 0.8063 (mm-30) REVERT: 6 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7523 (mp0) REVERT: 6 131 GLU cc_start: 0.8084 (mp0) cc_final: 0.7793 (mm-30) REVERT: 6 167 ASN cc_start: 0.8491 (m110) cc_final: 0.8058 (m110) REVERT: 6 211 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7688 (mt-10) REVERT: 6 228 GLN cc_start: 0.6066 (OUTLIER) cc_final: 0.5524 (mt0) REVERT: 7 196 GLN cc_start: 0.8323 (mt0) cc_final: 0.8008 (mt0) REVERT: 7 219 MET cc_start: 0.8957 (mmm) cc_final: 0.8696 (mmp) REVERT: 8 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7530 (mp0) REVERT: 8 131 GLU cc_start: 0.8069 (mp0) cc_final: 0.7781 (mm-30) REVERT: 8 167 ASN cc_start: 0.8490 (m110) cc_final: 0.8062 (m110) REVERT: 8 211 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7685 (mt-10) REVERT: 8 228 GLN cc_start: 0.6073 (OUTLIER) cc_final: 0.5523 (mt0) REVERT: 9 196 GLN cc_start: 0.8320 (mt0) cc_final: 0.8005 (mt0) REVERT: 9 219 MET cc_start: 0.8987 (mmm) cc_final: 0.8646 (mmp) REVERT: a 105 GLU cc_start: 0.8276 (mm-30) cc_final: 0.8048 (mm-30) REVERT: b 74 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8371 (ttm170) REVERT: b 194 MET cc_start: 0.8240 (tpp) cc_final: 0.8038 (tpp) REVERT: b 211 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7587 (mt-10) REVERT: b 228 GLN cc_start: 0.5778 (OUTLIER) cc_final: 0.5510 (mt0) REVERT: c 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7530 (mp0) REVERT: c 131 GLU cc_start: 0.8074 (mp0) cc_final: 0.7784 (mm-30) REVERT: c 167 ASN cc_start: 0.8492 (m110) cc_final: 0.8063 (m110) REVERT: c 194 MET cc_start: 0.8377 (tpp) cc_final: 0.7666 (tpt) REVERT: c 211 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7696 (mt-10) REVERT: c 228 GLN cc_start: 0.6066 (OUTLIER) cc_final: 0.5526 (mt0) REVERT: h 74 ARG cc_start: 0.8596 (OUTLIER) cc_final: 0.8377 (ttm170) REVERT: h 211 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7593 (mt-10) REVERT: h 228 GLN cc_start: 0.5779 (OUTLIER) cc_final: 0.5516 (mt0) REVERT: i 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8037 (mm-30) REVERT: j 105 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8053 (mm-30) REVERT: k 74 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.8373 (ttm170) REVERT: k 194 MET cc_start: 0.8227 (tpp) cc_final: 0.8019 (tpp) REVERT: k 199 ASN cc_start: 0.8731 (m-40) cc_final: 0.8467 (m-40) REVERT: k 211 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7585 (mt-10) REVERT: k 228 GLN cc_start: 0.5775 (OUTLIER) cc_final: 0.5511 (mt0) REVERT: l 74 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8378 (ttm170) REVERT: l 194 MET cc_start: 0.8239 (tpp) cc_final: 0.8038 (tpp) REVERT: l 211 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7597 (mt-10) REVERT: l 228 GLN cc_start: 0.5771 (OUTLIER) cc_final: 0.5508 (mt0) REVERT: m 105 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8057 (mm-30) REVERT: o 105 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7535 (mp0) REVERT: o 131 GLU cc_start: 0.8074 (mp0) cc_final: 0.7780 (mm-30) REVERT: o 167 ASN cc_start: 0.8494 (m110) cc_final: 0.8068 (m110) REVERT: o 194 MET cc_start: 0.8376 (tpp) cc_final: 0.7667 (tpt) REVERT: o 211 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7684 (mt-10) REVERT: o 228 GLN cc_start: 0.6073 (OUTLIER) cc_final: 0.5523 (mt0) REVERT: p 196 GLN cc_start: 0.8318 (mt0) cc_final: 0.8002 (mt0) REVERT: p 219 MET cc_start: 0.8960 (mmm) cc_final: 0.8702 (mmp) REVERT: q 105 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7510 (mp0) REVERT: q 131 GLU cc_start: 0.8088 (mp0) cc_final: 0.7788 (mm-30) REVERT: q 167 ASN cc_start: 0.8499 (m110) cc_final: 0.8072 (m110) REVERT: q 194 MET cc_start: 0.8389 (tpp) cc_final: 0.7674 (tpt) REVERT: q 211 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7703 (mt-10) REVERT: q 228 GLN cc_start: 0.6068 (OUTLIER) cc_final: 0.5531 (mt0) REVERT: r 196 GLN cc_start: 0.8323 (mt0) cc_final: 0.8008 (mt0) REVERT: r 219 MET cc_start: 0.8962 (mmm) cc_final: 0.8703 (mmp) REVERT: u 74 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8382 (ttm170) REVERT: u 194 MET cc_start: 0.8229 (tpp) cc_final: 0.8020 (tpp) REVERT: u 199 ASN cc_start: 0.8728 (m-40) cc_final: 0.8469 (m-40) REVERT: u 211 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7558 (mt-10) REVERT: u 228 GLN cc_start: 0.5777 (OUTLIER) cc_final: 0.5514 (mt0) REVERT: v 105 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8058 (mm-30) REVERT: w 105 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7525 (mp0) REVERT: w 131 GLU cc_start: 0.8088 (mp0) cc_final: 0.7785 (mm-30) REVERT: w 167 ASN cc_start: 0.8492 (m110) cc_final: 0.8068 (m110) REVERT: w 194 MET cc_start: 0.8378 (tpp) cc_final: 0.7670 (tpt) REVERT: w 211 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7709 (mt-10) REVERT: w 228 GLN cc_start: 0.6070 (OUTLIER) cc_final: 0.5524 (mt0) REVERT: x 196 GLN cc_start: 0.8321 (mt0) cc_final: 0.8004 (mt0) REVERT: x 219 MET cc_start: 0.8957 (mmm) cc_final: 0.8695 (mmp) outliers start: 277 outliers final: 139 residues processed: 2047 average time/residue: 1.7933 time to fit residues: 4603.2927 Evaluate side-chains 1992 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1805 time to evaluate : 5.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 112 LYS Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 112 LYS Chi-restraints excluded: chain E residue 228 GLN Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 112 LYS Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 112 LYS Chi-restraints excluded: chain H residue 228 GLN Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 112 LYS Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 112 LYS Chi-restraints excluded: chain L residue 228 GLN Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 112 LYS Chi-restraints excluded: chain N residue 228 GLN Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 112 LYS Chi-restraints excluded: chain R residue 228 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 112 LYS Chi-restraints excluded: chain V residue 228 GLN Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 112 LYS Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 112 LYS Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 112 LYS Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 112 LYS Chi-restraints excluded: chain 6 residue 228 GLN Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 112 LYS Chi-restraints excluded: chain 8 residue 228 GLN Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 112 LYS Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 112 LYS Chi-restraints excluded: chain c residue 228 GLN Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 112 LYS Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 112 LYS Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 112 LYS Chi-restraints excluded: chain o residue 228 GLN Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 112 LYS Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 112 LYS Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 228 GLN Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 0.9980 chunk 253 optimal weight: 0.3980 chunk 680 optimal weight: 4.9990 chunk 556 optimal weight: 4.9990 chunk 225 optimal weight: 8.9990 chunk 818 optimal weight: 9.9990 chunk 884 optimal weight: 3.9990 chunk 729 optimal weight: 9.9990 chunk 811 optimal weight: 6.9990 chunk 279 optimal weight: 10.0000 chunk 656 optimal weight: 0.9980 overall best weight: 2.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 GLN E 196 GLN H 196 GLN L 196 GLN N 196 GLN R 196 GLN V 196 GLN Z 196 GLN 0 196 GLN 1 196 GLN 2 196 GLN 6 196 GLN 8 196 GLN c 196 GLN d 167 ASN d 196 GLN e 196 GLN f 196 GLN g 167 ASN g 196 GLN n 196 GLN o 196 GLN q 196 GLN s 196 GLN t 196 GLN w 196 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8491 moved from start: 0.2425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 70560 Z= 0.265 Angle : 0.468 4.957 95640 Z= 0.255 Chirality : 0.049 0.143 11220 Planarity : 0.004 0.036 12480 Dihedral : 5.864 83.681 10236 Min Nonbonded Distance : 2.586 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Rotamer: Outliers : 4.06 % Allowed : 11.05 % Favored : 84.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.09), residues: 9300 helix: 1.56 (0.08), residues: 4500 sheet: -1.58 (0.10), residues: 2280 loop : 1.39 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP X 125 HIS 0.005 0.001 HIS w 146 PHE 0.009 0.002 PHE X 223 TYR 0.008 0.001 TYR g 114 ARG 0.002 0.000 ARG b 138 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2100 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1810 time to evaluate : 5.841 Fit side-chains REVERT: A 156 ARG cc_start: 0.7894 (mtp-110) cc_final: 0.7555 (mtm110) REVERT: B 74 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8312 (ttm170) REVERT: B 112 LYS cc_start: 0.8565 (OUTLIER) cc_final: 0.8222 (tppt) REVERT: B 211 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7639 (mt-10) REVERT: B 218 GLU cc_start: 0.8164 (tt0) cc_final: 0.7919 (tt0) REVERT: B 228 GLN cc_start: 0.5891 (OUTLIER) cc_final: 0.5551 (mt0) REVERT: C 105 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8002 (mm-30) REVERT: C 112 LYS cc_start: 0.8758 (ttmm) cc_final: 0.8543 (ttmm) REVERT: C 192 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.8031 (mm-30) REVERT: D 105 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7993 (mm-30) REVERT: D 112 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8549 (ttmm) REVERT: D 192 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.8035 (mm-30) REVERT: E 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7564 (mp0) REVERT: E 131 GLU cc_start: 0.8325 (mp0) cc_final: 0.7923 (mm-30) REVERT: E 167 ASN cc_start: 0.8515 (m110) cc_final: 0.8131 (m110) REVERT: E 211 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7615 (mt-10) REVERT: F 131 GLU cc_start: 0.8527 (mp0) cc_final: 0.8267 (mp0) REVERT: F 196 GLN cc_start: 0.8423 (mt0) cc_final: 0.8079 (mt0) REVERT: F 219 MET cc_start: 0.8951 (mmm) cc_final: 0.8671 (mmp) REVERT: G 74 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8319 (ttm170) REVERT: G 112 LYS cc_start: 0.8559 (OUTLIER) cc_final: 0.8224 (tppt) REVERT: G 199 ASN cc_start: 0.8702 (m-40) cc_final: 0.8467 (m-40) REVERT: G 211 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7604 (mt-10) REVERT: G 218 GLU cc_start: 0.8171 (tt0) cc_final: 0.7922 (tt0) REVERT: G 228 GLN cc_start: 0.5878 (OUTLIER) cc_final: 0.5547 (mt0) REVERT: H 105 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7567 (mp0) REVERT: H 131 GLU cc_start: 0.8335 (mp0) cc_final: 0.7928 (mm-30) REVERT: H 167 ASN cc_start: 0.8513 (m110) cc_final: 0.8127 (m110) REVERT: H 211 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7653 (mt-10) REVERT: I 74 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8305 (ttm170) REVERT: I 211 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7562 (mt-10) REVERT: I 228 GLN cc_start: 0.5889 (OUTLIER) cc_final: 0.5563 (mt0) REVERT: J 105 GLU cc_start: 0.8249 (mm-30) cc_final: 0.8017 (mm-30) REVERT: J 112 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8557 (ttmm) REVERT: J 192 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.8029 (mm-30) REVERT: K 131 GLU cc_start: 0.8519 (mp0) cc_final: 0.8264 (mp0) REVERT: K 196 GLN cc_start: 0.8419 (mt0) cc_final: 0.8072 (mt0) REVERT: K 219 MET cc_start: 0.8989 (mmm) cc_final: 0.8680 (mmp) REVERT: L 105 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7566 (mp0) REVERT: L 131 GLU cc_start: 0.8336 (mp0) cc_final: 0.7928 (mm-30) REVERT: L 167 ASN cc_start: 0.8513 (m110) cc_final: 0.8125 (m110) REVERT: L 211 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7602 (mt-10) REVERT: L 228 GLN cc_start: 0.6066 (OUTLIER) cc_final: 0.5496 (mt0) REVERT: M 131 GLU cc_start: 0.8449 (mp0) cc_final: 0.8183 (mp0) REVERT: M 196 GLN cc_start: 0.8426 (mt0) cc_final: 0.8082 (mt0) REVERT: M 219 MET cc_start: 0.8973 (mmm) cc_final: 0.8663 (mmp) REVERT: N 105 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7555 (mp0) REVERT: N 131 GLU cc_start: 0.8334 (mp0) cc_final: 0.7929 (mm-30) REVERT: N 167 ASN cc_start: 0.8520 (m110) cc_final: 0.8131 (m110) REVERT: N 211 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7635 (mt-10) REVERT: N 228 GLN cc_start: 0.6072 (OUTLIER) cc_final: 0.5502 (mt0) REVERT: O 131 GLU cc_start: 0.8529 (mp0) cc_final: 0.8261 (mp0) REVERT: O 196 GLN cc_start: 0.8417 (mt0) cc_final: 0.8073 (mt0) REVERT: O 219 MET cc_start: 0.8975 (mmm) cc_final: 0.8666 (mmp) REVERT: P 74 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8309 (ttm170) REVERT: P 112 LYS cc_start: 0.8584 (OUTLIER) cc_final: 0.8236 (tppt) REVERT: P 199 ASN cc_start: 0.8701 (m-40) cc_final: 0.8467 (m-40) REVERT: P 211 GLU cc_start: 0.7978 (mt-10) cc_final: 0.7642 (mt-10) REVERT: P 218 GLU cc_start: 0.8167 (tt0) cc_final: 0.7925 (tt0) REVERT: P 228 GLN cc_start: 0.5889 (OUTLIER) cc_final: 0.5544 (mt0) REVERT: Q 131 GLU cc_start: 0.8528 (mp0) cc_final: 0.8261 (mp0) REVERT: Q 196 GLN cc_start: 0.8415 (mt0) cc_final: 0.8071 (mt0) REVERT: Q 219 MET cc_start: 0.8976 (mmm) cc_final: 0.8664 (mmp) REVERT: R 105 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7569 (mp0) REVERT: R 131 GLU cc_start: 0.8328 (mp0) cc_final: 0.7931 (mm-30) REVERT: R 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8128 (m110) REVERT: R 211 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7577 (mt-10) REVERT: R 228 GLN cc_start: 0.6080 (OUTLIER) cc_final: 0.5502 (mt0) REVERT: S 105 GLU cc_start: 0.8260 (mm-30) cc_final: 0.8004 (mm-30) REVERT: S 112 LYS cc_start: 0.8760 (ttmm) cc_final: 0.8544 (ttmm) REVERT: S 192 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.8035 (mm-30) REVERT: T 105 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7989 (mm-30) REVERT: T 112 LYS cc_start: 0.8759 (ttmm) cc_final: 0.8546 (ttmm) REVERT: T 192 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.8034 (mm-30) REVERT: U 131 GLU cc_start: 0.8516 (mp0) cc_final: 0.8264 (mp0) REVERT: U 196 GLN cc_start: 0.8418 (mt0) cc_final: 0.8071 (mt0) REVERT: U 219 MET cc_start: 0.8989 (mmm) cc_final: 0.8678 (mmp) REVERT: V 105 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7559 (mp0) REVERT: V 131 GLU cc_start: 0.8334 (mp0) cc_final: 0.7930 (mm-30) REVERT: V 167 ASN cc_start: 0.8521 (m110) cc_final: 0.8128 (m110) REVERT: V 211 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7628 (mt-10) REVERT: V 228 GLN cc_start: 0.6077 (OUTLIER) cc_final: 0.5508 (mt0) REVERT: W 74 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8308 (ttm170) REVERT: W 112 LYS cc_start: 0.8584 (OUTLIER) cc_final: 0.8237 (tppt) REVERT: W 199 ASN cc_start: 0.8698 (m-40) cc_final: 0.8466 (m-40) REVERT: W 211 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7640 (mt-10) REVERT: W 218 GLU cc_start: 0.8166 (tt0) cc_final: 0.7924 (tt0) REVERT: W 228 GLN cc_start: 0.5883 (OUTLIER) cc_final: 0.5537 (mt0) REVERT: X 74 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.8313 (ttm170) REVERT: X 105 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7816 (mm-30) REVERT: X 112 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8223 (tppt) REVERT: X 199 ASN cc_start: 0.8713 (m-40) cc_final: 0.8474 (m-40) REVERT: X 211 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7642 (mt-10) REVERT: X 218 GLU cc_start: 0.8163 (tt0) cc_final: 0.7918 (tt0) REVERT: X 228 GLN cc_start: 0.5892 (OUTLIER) cc_final: 0.5551 (mt0) REVERT: Y 105 GLU cc_start: 0.8245 (mm-30) cc_final: 0.8013 (mm-30) REVERT: Y 112 LYS cc_start: 0.8767 (ttmm) cc_final: 0.8558 (ttmm) REVERT: Y 192 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.8028 (mm-30) REVERT: Z 156 ARG cc_start: 0.7890 (mtp-110) cc_final: 0.7552 (mtm110) REVERT: 0 156 ARG cc_start: 0.7910 (mtp-110) cc_final: 0.7563 (mtm110) REVERT: 1 156 ARG cc_start: 0.7898 (mtp-110) cc_final: 0.7553 (mtm110) REVERT: 2 156 ARG cc_start: 0.7906 (mtp-110) cc_final: 0.7563 (mtm110) REVERT: 3 105 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7838 (mp0) REVERT: 3 131 GLU cc_start: 0.8437 (mp0) cc_final: 0.8157 (mp0) REVERT: 3 196 GLN cc_start: 0.8425 (mt0) cc_final: 0.8072 (mt0) REVERT: 3 219 MET cc_start: 0.8975 (mmm) cc_final: 0.8662 (mmp) REVERT: 4 74 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8294 (ttm170) REVERT: 4 211 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7580 (mt-10) REVERT: 4 228 GLN cc_start: 0.5906 (OUTLIER) cc_final: 0.5578 (mt0) REVERT: 5 105 GLU cc_start: 0.8247 (mm-30) cc_final: 0.8016 (mm-30) REVERT: 5 112 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8558 (ttmm) REVERT: 5 192 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.8029 (mm-30) REVERT: 6 105 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7564 (mp0) REVERT: 6 131 GLU cc_start: 0.8329 (mp0) cc_final: 0.7941 (mm-30) REVERT: 6 167 ASN cc_start: 0.8513 (m110) cc_final: 0.8128 (m110) REVERT: 6 211 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7615 (mt-10) REVERT: 7 105 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7842 (mp0) REVERT: 7 131 GLU cc_start: 0.8435 (mp0) cc_final: 0.8156 (mp0) REVERT: 7 196 GLN cc_start: 0.8425 (mt0) cc_final: 0.8069 (mt0) REVERT: 7 219 MET cc_start: 0.8954 (mmm) cc_final: 0.8663 (mmp) REVERT: 8 105 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: 8 131 GLU cc_start: 0.8321 (mp0) cc_final: 0.7916 (mm-30) REVERT: 8 167 ASN cc_start: 0.8510 (m110) cc_final: 0.8125 (m110) REVERT: 8 211 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7579 (mt-10) REVERT: 8 228 GLN cc_start: 0.6079 (OUTLIER) cc_final: 0.5501 (mt0) REVERT: 9 105 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7817 (mp0) REVERT: 9 131 GLU cc_start: 0.8442 (mp0) cc_final: 0.8176 (mp0) REVERT: 9 196 GLN cc_start: 0.8421 (mt0) cc_final: 0.8073 (mt0) REVERT: 9 219 MET cc_start: 0.8990 (mmm) cc_final: 0.8679 (mmp) REVERT: a 105 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8001 (mm-30) REVERT: a 112 LYS cc_start: 0.8753 (ttmm) cc_final: 0.8544 (ttmm) REVERT: a 192 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.8032 (mm-30) REVERT: b 74 ARG cc_start: 0.8585 (OUTLIER) cc_final: 0.8293 (ttm170) REVERT: b 211 GLU cc_start: 0.7896 (mt-10) cc_final: 0.7579 (mt-10) REVERT: b 228 GLN cc_start: 0.5897 (OUTLIER) cc_final: 0.5566 (mt0) REVERT: c 105 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: c 131 GLU cc_start: 0.8326 (mp0) cc_final: 0.7935 (mm-30) REVERT: c 167 ASN cc_start: 0.8508 (m110) cc_final: 0.8117 (m110) REVERT: c 211 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7628 (mt-10) REVERT: d 156 ARG cc_start: 0.7891 (mtp-110) cc_final: 0.7554 (mtm110) REVERT: e 156 ARG cc_start: 0.7905 (mtp-110) cc_final: 0.7558 (mtm110) REVERT: f 156 ARG cc_start: 0.7900 (mtp-110) cc_final: 0.7556 (mtm110) REVERT: g 156 ARG cc_start: 0.7898 (mtp-110) cc_final: 0.7555 (mtm110) REVERT: h 74 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8300 (ttm170) REVERT: h 211 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7591 (mt-10) REVERT: h 228 GLN cc_start: 0.5901 (OUTLIER) cc_final: 0.5574 (mt0) REVERT: i 105 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7994 (mm-30) REVERT: i 112 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8549 (ttmm) REVERT: i 192 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.8039 (mm-30) REVERT: j 105 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7998 (mm-30) REVERT: j 112 LYS cc_start: 0.8766 (ttmm) cc_final: 0.8556 (ttmm) REVERT: j 192 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.8032 (mm-30) REVERT: k 74 ARG cc_start: 0.8585 (OUTLIER) cc_final: 0.8294 (ttm170) REVERT: k 199 ASN cc_start: 0.8700 (m-40) cc_final: 0.8469 (m-40) REVERT: k 211 GLU cc_start: 0.7896 (mt-10) cc_final: 0.7585 (mt-10) REVERT: k 228 GLN cc_start: 0.5897 (OUTLIER) cc_final: 0.5566 (mt0) REVERT: l 74 ARG cc_start: 0.8591 (OUTLIER) cc_final: 0.8295 (ttm170) REVERT: l 211 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7594 (mt-10) REVERT: l 228 GLN cc_start: 0.5901 (OUTLIER) cc_final: 0.5572 (mt0) REVERT: m 105 GLU cc_start: 0.8247 (mm-30) cc_final: 0.8003 (mm-30) REVERT: m 112 LYS cc_start: 0.8762 (ttmm) cc_final: 0.8557 (ttmm) REVERT: m 192 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.8039 (mm-30) REVERT: n 156 ARG cc_start: 0.7896 (mtp-110) cc_final: 0.7554 (mtm110) REVERT: o 105 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: o 131 GLU cc_start: 0.8324 (mp0) cc_final: 0.7930 (mm-30) REVERT: o 167 ASN cc_start: 0.8512 (m110) cc_final: 0.8120 (m110) REVERT: o 211 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7577 (mt-10) REVERT: o 228 GLN cc_start: 0.6080 (OUTLIER) cc_final: 0.5505 (mt0) REVERT: p 105 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7832 (mp0) REVERT: p 131 GLU cc_start: 0.8451 (mp0) cc_final: 0.8177 (mp0) REVERT: p 196 GLN cc_start: 0.8415 (mt0) cc_final: 0.8068 (mt0) REVERT: p 219 MET cc_start: 0.8956 (mmm) cc_final: 0.8670 (mmp) REVERT: q 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7557 (mp0) REVERT: q 131 GLU cc_start: 0.8339 (mp0) cc_final: 0.7947 (mm-30) REVERT: q 167 ASN cc_start: 0.8518 (m110) cc_final: 0.8122 (m110) REVERT: q 211 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7631 (mt-10) REVERT: q 228 GLN cc_start: 0.6076 (OUTLIER) cc_final: 0.5508 (mt0) REVERT: r 105 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7810 (mp0) REVERT: r 131 GLU cc_start: 0.8447 (mp0) cc_final: 0.8182 (mp0) REVERT: r 196 GLN cc_start: 0.8422 (mt0) cc_final: 0.8078 (mt0) REVERT: r 219 MET cc_start: 0.8950 (mmm) cc_final: 0.8668 (mmp) REVERT: s 156 ARG cc_start: 0.7898 (mtp-110) cc_final: 0.7556 (mtm110) REVERT: t 156 ARG cc_start: 0.7912 (mtp-110) cc_final: 0.7566 (mtm110) REVERT: u 74 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8304 (ttm170) REVERT: u 199 ASN cc_start: 0.8699 (m-40) cc_final: 0.8464 (m-40) REVERT: u 211 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7564 (mt-10) REVERT: u 228 GLN cc_start: 0.5885 (OUTLIER) cc_final: 0.5558 (mt0) REVERT: v 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8003 (mm-30) REVERT: v 112 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8558 (ttmm) REVERT: v 192 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.8037 (mm-30) REVERT: w 105 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: w 131 GLU cc_start: 0.8337 (mp0) cc_final: 0.7944 (mm-30) REVERT: w 167 ASN cc_start: 0.8515 (m110) cc_final: 0.8124 (m110) REVERT: w 211 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7598 (mt-10) REVERT: w 228 GLN cc_start: 0.6069 (OUTLIER) cc_final: 0.5499 (mt0) REVERT: x 105 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7841 (mp0) REVERT: x 131 GLU cc_start: 0.8435 (mp0) cc_final: 0.8156 (mp0) REVERT: x 196 GLN cc_start: 0.8422 (mt0) cc_final: 0.8067 (mt0) REVERT: x 219 MET cc_start: 0.8955 (mmm) cc_final: 0.8662 (mmp) outliers start: 290 outliers final: 107 residues processed: 1928 average time/residue: 1.8307 time to fit residues: 4407.5038 Evaluate side-chains 1935 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1761 time to evaluate : 5.688 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 178 LEU Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 112 LYS Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 112 LYS Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 112 LYS Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 228 GLN Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 228 GLN Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 228 GLN Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 228 GLN Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 112 LYS Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 112 LYS Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 178 LEU Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 178 LEU Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 178 LEU Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 178 LEU Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 112 LYS Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 228 GLN Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 192 GLU Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 112 LYS Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 178 LEU Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 178 LEU Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 112 LYS Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 112 LYS Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 178 LEU Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 228 GLN Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 178 LEU Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 178 LEU Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 112 LYS Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 228 GLN Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 9.9990 chunk 615 optimal weight: 8.9990 chunk 424 optimal weight: 5.9990 chunk 90 optimal weight: 10.0000 chunk 390 optimal weight: 10.0000 chunk 549 optimal weight: 9.9990 chunk 821 optimal weight: 6.9990 chunk 869 optimal weight: 7.9990 chunk 429 optimal weight: 10.0000 chunk 778 optimal weight: 9.9990 chunk 234 optimal weight: 4.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 167 ASN A 196 GLN E 161 HIS E 179 ASN F 161 HIS H 161 HIS H 179 ASN K 161 HIS L 161 HIS L 179 ASN M 161 HIS N 161 HIS N 179 ASN O 161 HIS Q 161 HIS R 161 HIS R 179 ASN R 196 GLN U 161 HIS V 161 HIS V 167 ASN V 179 ASN V 196 GLN Z 167 ASN Z 196 GLN 0 167 ASN 0 196 GLN 1 167 ASN 1 196 GLN 2 167 ASN 2 196 GLN 3 161 HIS 6 161 HIS 6 179 ASN 7 161 HIS 8 161 HIS 8 179 ASN 9 161 HIS c 161 HIS c 179 ASN c 196 GLN d 196 GLN e 167 ASN e 196 GLN f 167 ASN f 196 GLN g 196 GLN n 167 ASN n 196 GLN o 161 HIS o 167 ASN o 179 ASN o 196 GLN p 161 HIS q 161 HIS q 179 ASN q 196 GLN r 161 HIS s 167 ASN s 196 GLN t 167 ASN t 196 GLN w 161 HIS w 179 ASN w 196 GLN x 161 HIS Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8549 moved from start: 0.2913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.064 70560 Z= 0.697 Angle : 0.715 7.650 95640 Z= 0.384 Chirality : 0.063 0.236 11220 Planarity : 0.007 0.058 12480 Dihedral : 6.373 84.063 10164 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 5.41 % Allowed : 11.50 % Favored : 83.10 % 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: -0.15 (0.09), residues: 9300 helix: 0.49 (0.07), residues: 4500 sheet: -1.92 (0.09), residues: 2280 loop : 1.19 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.003 TRP 2 125 HIS 0.012 0.002 HIS w 146 PHE 0.015 0.003 PHE P 223 TYR 0.010 0.003 TYR e 114 ARG 0.006 0.001 ARG n 200 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2078 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 1692 time to evaluate : 5.850 Fit side-chains REVERT: B 74 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8162 (ttm170) REVERT: B 195 ASP cc_start: 0.7171 (t70) cc_final: 0.6854 (t70) REVERT: B 218 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.8070 (tt0) REVERT: B 228 GLN cc_start: 0.6412 (OUTLIER) cc_final: 0.5940 (mt0) REVERT: C 112 LYS cc_start: 0.8703 (ttmm) cc_final: 0.8457 (ttmm) REVERT: C 192 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7566 (mp0) REVERT: C 195 ASP cc_start: 0.7010 (t70) cc_final: 0.6776 (t70) REVERT: C 199 ASN cc_start: 0.8906 (m-40) cc_final: 0.8615 (m-40) REVERT: D 112 LYS cc_start: 0.8698 (ttmm) cc_final: 0.8455 (ttmm) REVERT: D 192 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: D 195 ASP cc_start: 0.7014 (t70) cc_final: 0.6775 (t70) REVERT: D 199 ASN cc_start: 0.8904 (m-40) cc_final: 0.8613 (m-40) REVERT: E 105 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: E 131 GLU cc_start: 0.8321 (mp0) cc_final: 0.7868 (mm-30) REVERT: E 167 ASN cc_start: 0.8536 (m110) cc_final: 0.8148 (m110) REVERT: E 192 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7918 (mt-10) REVERT: E 211 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7599 (mt-10) REVERT: F 192 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: F 196 GLN cc_start: 0.8585 (mt0) cc_final: 0.8325 (mt0) REVERT: F 219 MET cc_start: 0.9039 (mmm) cc_final: 0.8751 (mmp) REVERT: G 74 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8169 (ttm170) REVERT: G 195 ASP cc_start: 0.7211 (t70) cc_final: 0.6921 (t70) REVERT: G 218 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8079 (tt0) REVERT: G 228 GLN cc_start: 0.6400 (OUTLIER) cc_final: 0.5924 (mt0) REVERT: H 105 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7467 (mp0) REVERT: H 131 GLU cc_start: 0.8328 (mp0) cc_final: 0.7870 (mm-30) REVERT: H 167 ASN cc_start: 0.8531 (m110) cc_final: 0.8141 (m110) REVERT: H 192 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7922 (mt-10) REVERT: H 211 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7631 (mt-10) REVERT: I 74 ARG cc_start: 0.8531 (OUTLIER) cc_final: 0.8170 (ttm170) REVERT: I 195 ASP cc_start: 0.7167 (t70) cc_final: 0.6857 (t70) REVERT: I 228 GLN cc_start: 0.6408 (OUTLIER) cc_final: 0.5934 (mt0) REVERT: J 112 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8462 (ttmm) REVERT: J 192 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7559 (mp0) REVERT: J 195 ASP cc_start: 0.6998 (t70) cc_final: 0.6762 (t70) REVERT: J 199 ASN cc_start: 0.8905 (m-40) cc_final: 0.8613 (m-40) REVERT: K 192 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7860 (mt-10) REVERT: K 196 GLN cc_start: 0.8588 (mt0) cc_final: 0.8324 (mt0) REVERT: K 218 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.8279 (tt0) REVERT: K 219 MET cc_start: 0.9034 (mmm) cc_final: 0.8760 (mmp) REVERT: L 105 GLU cc_start: 0.7921 (OUTLIER) cc_final: 0.7468 (mp0) REVERT: L 131 GLU cc_start: 0.8329 (mp0) cc_final: 0.7866 (mm-30) REVERT: L 167 ASN cc_start: 0.8531 (m110) cc_final: 0.8137 (m110) REVERT: L 192 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7922 (mt-10) REVERT: L 211 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7638 (mt-10) REVERT: L 228 GLN cc_start: 0.6329 (OUTLIER) cc_final: 0.5641 (mt0) REVERT: M 192 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7857 (mt-10) REVERT: M 196 GLN cc_start: 0.8589 (mt0) cc_final: 0.8325 (mt0) REVERT: M 218 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.8276 (tt0) REVERT: M 219 MET cc_start: 0.9020 (mmm) cc_final: 0.8745 (mmp) REVERT: N 105 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: N 131 GLU cc_start: 0.8331 (mp0) cc_final: 0.7874 (mm-30) REVERT: N 167 ASN cc_start: 0.8536 (m110) cc_final: 0.8147 (m110) REVERT: N 192 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7922 (mt-10) REVERT: N 211 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7605 (mt-10) REVERT: N 228 GLN cc_start: 0.6333 (OUTLIER) cc_final: 0.5646 (mt0) REVERT: O 192 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7864 (mt-10) REVERT: O 196 GLN cc_start: 0.8584 (mt0) cc_final: 0.8320 (mt0) REVERT: O 218 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.8264 (tt0) REVERT: O 219 MET cc_start: 0.9021 (mmm) cc_final: 0.8741 (mmp) REVERT: P 74 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8160 (ttm170) REVERT: P 195 ASP cc_start: 0.7217 (t70) cc_final: 0.6925 (t70) REVERT: P 218 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.8079 (tt0) REVERT: P 228 GLN cc_start: 0.6419 (OUTLIER) cc_final: 0.5942 (mt0) REVERT: Q 192 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7862 (mt-10) REVERT: Q 196 GLN cc_start: 0.8581 (mt0) cc_final: 0.8321 (mt0) REVERT: Q 218 GLU cc_start: 0.8489 (OUTLIER) cc_final: 0.8264 (tt0) REVERT: Q 219 MET cc_start: 0.9020 (mmm) cc_final: 0.8741 (mmp) REVERT: R 105 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7406 (mp0) REVERT: R 131 GLU cc_start: 0.8327 (mp0) cc_final: 0.7871 (mm-30) REVERT: R 167 ASN cc_start: 0.8531 (m110) cc_final: 0.8144 (m110) REVERT: R 192 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7911 (mt-10) REVERT: R 211 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7598 (mt-10) REVERT: R 228 GLN cc_start: 0.6343 (OUTLIER) cc_final: 0.5647 (mt0) REVERT: S 112 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8455 (ttmm) REVERT: S 192 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7568 (mp0) REVERT: S 195 ASP cc_start: 0.7212 (t70) cc_final: 0.6970 (t70) REVERT: S 199 ASN cc_start: 0.8910 (m-40) cc_final: 0.8615 (m-40) REVERT: T 112 LYS cc_start: 0.8696 (ttmm) cc_final: 0.8457 (ttmm) REVERT: T 192 GLU cc_start: 0.8260 (OUTLIER) cc_final: 0.7570 (mp0) REVERT: T 195 ASP cc_start: 0.7010 (t70) cc_final: 0.6771 (t70) REVERT: T 199 ASN cc_start: 0.8907 (m-40) cc_final: 0.8615 (m-40) REVERT: U 192 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7857 (mt-10) REVERT: U 196 GLN cc_start: 0.8586 (mt0) cc_final: 0.8328 (mt0) REVERT: U 218 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8280 (tt0) REVERT: U 219 MET cc_start: 0.9032 (mmm) cc_final: 0.8760 (mmp) REVERT: V 105 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7461 (mp0) REVERT: V 131 GLU cc_start: 0.8333 (mp0) cc_final: 0.7875 (mm-30) REVERT: V 167 ASN cc_start: 0.8497 (m-40) cc_final: 0.8121 (m110) REVERT: V 192 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7910 (mt-10) REVERT: V 211 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7600 (mt-10) REVERT: V 228 GLN cc_start: 0.6337 (OUTLIER) cc_final: 0.5652 (mt0) REVERT: W 74 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8161 (ttm170) REVERT: W 195 ASP cc_start: 0.7221 (t70) cc_final: 0.6928 (t70) REVERT: W 218 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.8077 (tt0) REVERT: W 228 GLN cc_start: 0.6416 (OUTLIER) cc_final: 0.5936 (mt0) REVERT: X 74 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8165 (ttm170) REVERT: X 195 ASP cc_start: 0.7218 (t70) cc_final: 0.6921 (t70) REVERT: X 218 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.8071 (tt0) REVERT: X 228 GLN cc_start: 0.6412 (OUTLIER) cc_final: 0.5936 (mt0) REVERT: Y 112 LYS cc_start: 0.8701 (ttmm) cc_final: 0.8463 (ttmm) REVERT: Y 192 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7567 (mp0) REVERT: Y 195 ASP cc_start: 0.7006 (t70) cc_final: 0.6766 (t70) REVERT: Y 199 ASN cc_start: 0.8907 (m-40) cc_final: 0.8612 (m-40) REVERT: 3 105 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7829 (mp0) REVERT: 3 192 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7853 (mt-10) REVERT: 3 196 GLN cc_start: 0.8587 (mt0) cc_final: 0.8324 (mt0) REVERT: 3 218 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.8260 (tt0) REVERT: 3 219 MET cc_start: 0.9026 (mmm) cc_final: 0.8741 (mmp) REVERT: 4 74 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8162 (ttm170) REVERT: 4 195 ASP cc_start: 0.7170 (t70) cc_final: 0.6857 (t70) REVERT: 4 228 GLN cc_start: 0.6422 (OUTLIER) cc_final: 0.5947 (mt0) REVERT: 5 112 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8462 (ttmm) REVERT: 5 192 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7560 (mp0) REVERT: 5 195 ASP cc_start: 0.7005 (t70) cc_final: 0.6767 (t70) REVERT: 5 199 ASN cc_start: 0.8902 (m-40) cc_final: 0.8610 (m-40) REVERT: 6 105 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7452 (mp0) REVERT: 6 131 GLU cc_start: 0.8321 (mp0) cc_final: 0.7874 (mm-30) REVERT: 6 167 ASN cc_start: 0.8533 (m110) cc_final: 0.8145 (m110) REVERT: 6 192 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7922 (mt-10) REVERT: 6 211 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7597 (mt-10) REVERT: 7 105 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7831 (mp0) REVERT: 7 192 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7850 (mt-10) REVERT: 7 196 GLN cc_start: 0.8585 (mt0) cc_final: 0.8323 (mt0) REVERT: 7 219 MET cc_start: 0.9046 (mmm) cc_final: 0.8737 (mmp) REVERT: 8 105 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7464 (mp0) REVERT: 8 131 GLU cc_start: 0.8324 (mp0) cc_final: 0.7857 (mm-30) REVERT: 8 167 ASN cc_start: 0.8533 (m110) cc_final: 0.8139 (m110) REVERT: 8 192 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7921 (mt-10) REVERT: 8 211 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7598 (mt-10) REVERT: 8 228 GLN cc_start: 0.6326 (OUTLIER) cc_final: 0.5639 (mt0) REVERT: 9 105 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7801 (mp0) REVERT: 9 192 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: 9 196 GLN cc_start: 0.8587 (mt0) cc_final: 0.8325 (mt0) REVERT: 9 218 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8279 (tt0) REVERT: 9 219 MET cc_start: 0.9032 (mmm) cc_final: 0.8760 (mmp) REVERT: a 112 LYS cc_start: 0.8697 (ttmm) cc_final: 0.8457 (ttmm) REVERT: a 192 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7566 (mp0) REVERT: a 195 ASP cc_start: 0.7005 (t70) cc_final: 0.6773 (t70) REVERT: a 199 ASN cc_start: 0.8907 (m-40) cc_final: 0.8613 (m-40) REVERT: b 74 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8164 (ttm170) REVERT: b 195 ASP cc_start: 0.7174 (t70) cc_final: 0.6861 (t70) REVERT: b 228 GLN cc_start: 0.6417 (OUTLIER) cc_final: 0.5941 (mt0) REVERT: c 105 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: c 131 GLU cc_start: 0.8327 (mp0) cc_final: 0.7866 (mm-30) REVERT: c 167 ASN cc_start: 0.8525 (m110) cc_final: 0.8133 (m110) REVERT: c 192 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7909 (mt-10) REVERT: c 211 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7590 (mt-10) REVERT: h 74 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8165 (ttm170) REVERT: h 195 ASP cc_start: 0.7168 (t70) cc_final: 0.6858 (t70) REVERT: h 228 GLN cc_start: 0.6422 (OUTLIER) cc_final: 0.5949 (mt0) REVERT: i 112 LYS cc_start: 0.8699 (ttmm) cc_final: 0.8456 (ttmm) REVERT: i 192 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7567 (mp0) REVERT: i 195 ASP cc_start: 0.7215 (t70) cc_final: 0.6971 (t70) REVERT: i 199 ASN cc_start: 0.8901 (m-40) cc_final: 0.8615 (m-40) REVERT: j 112 LYS cc_start: 0.8713 (ttmm) cc_final: 0.8470 (ttmm) REVERT: j 192 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7567 (mp0) REVERT: j 195 ASP cc_start: 0.7010 (t70) cc_final: 0.6766 (t70) REVERT: j 199 ASN cc_start: 0.8909 (m-40) cc_final: 0.8621 (m-40) REVERT: k 74 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.8165 (ttm170) REVERT: k 195 ASP cc_start: 0.7215 (t70) cc_final: 0.6923 (t70) REVERT: k 228 GLN cc_start: 0.6417 (OUTLIER) cc_final: 0.5940 (mt0) REVERT: l 74 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.8157 (ttm170) REVERT: l 195 ASP cc_start: 0.7174 (t70) cc_final: 0.6857 (t70) REVERT: l 228 GLN cc_start: 0.6431 (OUTLIER) cc_final: 0.5953 (mt0) REVERT: m 112 LYS cc_start: 0.8711 (ttmm) cc_final: 0.8471 (ttmm) REVERT: m 192 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7562 (mp0) REVERT: m 195 ASP cc_start: 0.7010 (t70) cc_final: 0.6768 (t70) REVERT: m 199 ASN cc_start: 0.8904 (m-40) cc_final: 0.8621 (m-40) REVERT: o 105 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: o 131 GLU cc_start: 0.8328 (mp0) cc_final: 0.7862 (mm-30) REVERT: o 167 ASN cc_start: 0.8491 (m-40) cc_final: 0.8109 (m110) REVERT: o 192 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7910 (mt-10) REVERT: o 211 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7595 (mt-10) REVERT: o 228 GLN cc_start: 0.6332 (OUTLIER) cc_final: 0.5640 (mt0) REVERT: p 105 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7818 (mp0) REVERT: p 192 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7862 (mt-10) REVERT: p 196 GLN cc_start: 0.8580 (mt0) cc_final: 0.8317 (mt0) REVERT: p 219 MET cc_start: 0.9037 (mmm) cc_final: 0.8741 (mmp) REVERT: q 105 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7461 (mp0) REVERT: q 131 GLU cc_start: 0.8334 (mp0) cc_final: 0.7881 (mm-30) REVERT: q 167 ASN cc_start: 0.8530 (m110) cc_final: 0.8137 (m110) REVERT: q 192 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7915 (mt-10) REVERT: q 211 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7600 (mt-10) REVERT: q 228 GLN cc_start: 0.6337 (OUTLIER) cc_final: 0.5652 (mt0) REVERT: r 105 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7794 (mp0) REVERT: r 192 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: r 196 GLN cc_start: 0.8587 (mt0) cc_final: 0.8322 (mt0) REVERT: r 219 MET cc_start: 0.9038 (mmm) cc_final: 0.8744 (mmp) REVERT: u 74 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.8171 (ttm170) REVERT: u 195 ASP cc_start: 0.7215 (t70) cc_final: 0.6926 (t70) REVERT: u 228 GLN cc_start: 0.6404 (OUTLIER) cc_final: 0.5927 (mt0) REVERT: v 112 LYS cc_start: 0.8711 (ttmm) cc_final: 0.8473 (ttmm) REVERT: v 192 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7568 (mp0) REVERT: v 195 ASP cc_start: 0.7007 (t70) cc_final: 0.6764 (t70) REVERT: v 199 ASN cc_start: 0.8909 (m-40) cc_final: 0.8619 (m-40) REVERT: w 105 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7467 (mp0) REVERT: w 131 GLU cc_start: 0.8332 (mp0) cc_final: 0.7875 (mm-30) REVERT: w 167 ASN cc_start: 0.8529 (m110) cc_final: 0.8134 (m110) REVERT: w 192 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7913 (mt-10) REVERT: w 211 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7633 (mt-10) REVERT: w 228 GLN cc_start: 0.6333 (OUTLIER) cc_final: 0.5642 (mt0) REVERT: x 105 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: x 192 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7851 (mt-10) REVERT: x 196 GLN cc_start: 0.8583 (mt0) cc_final: 0.8321 (mt0) REVERT: x 219 MET cc_start: 0.9046 (mmm) cc_final: 0.8737 (mmp) outliers start: 386 outliers final: 173 residues processed: 1856 average time/residue: 1.8495 time to fit residues: 4270.2242 Evaluate side-chains 1930 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 1659 time to evaluate : 5.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 LEU Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 192 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 224 GLU Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 192 GLU Chi-restraints excluded: chain L residue 221 SER Chi-restraints excluded: chain L residue 228 GLN Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 228 GLN Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 192 GLU Chi-restraints excluded: chain R residue 221 SER Chi-restraints excluded: chain R residue 228 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 228 GLN Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 77 THR Chi-restraints excluded: chain Z residue 178 LEU Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 178 LEU Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 77 THR Chi-restraints excluded: chain 1 residue 178 LEU Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 178 LEU Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 192 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 221 SER Chi-restraints excluded: chain 8 residue 228 GLN Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 192 GLU Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 178 LEU Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 178 LEU Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 77 THR Chi-restraints excluded: chain n residue 178 LEU Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 192 GLU Chi-restraints excluded: chain o residue 221 SER Chi-restraints excluded: chain o residue 228 GLN Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain p residue 224 GLU Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain r residue 224 GLU Chi-restraints excluded: chain s residue 77 THR Chi-restraints excluded: chain s residue 178 LEU Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 77 THR Chi-restraints excluded: chain t residue 178 LEU Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 221 SER Chi-restraints excluded: chain w residue 228 GLN Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 1.9990 chunk 493 optimal weight: 0.9990 chunk 12 optimal weight: 1.9990 chunk 647 optimal weight: 0.6980 chunk 358 optimal weight: 1.9990 chunk 742 optimal weight: 0.9980 chunk 601 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 444 optimal weight: 8.9990 chunk 780 optimal weight: 1.9990 chunk 219 optimal weight: 1.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 GLN E 167 ASN H 167 ASN L 167 ASN N 167 ASN R 167 ASN R 196 GLN V 196 GLN Z 196 GLN 0 196 GLN 1 196 GLN 2 196 GLN 6 167 ASN 8 167 ASN c 196 GLN d 196 GLN e 196 GLN f 196 GLN g 196 GLN n 196 GLN o 196 GLN q 167 ASN q 196 GLN s 196 GLN t 196 GLN w 196 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.2712 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 70560 Z= 0.188 Angle : 0.442 5.060 95640 Z= 0.243 Chirality : 0.047 0.140 11220 Planarity : 0.004 0.039 12480 Dihedral : 5.645 87.706 10152 Min Nonbonded Distance : 2.582 Molprobity Statistics. All-atom Clashscore : 5.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.03 % Favored : 98.97 % Rotamer: Outliers : 3.53 % Allowed : 14.03 % Favored : 82.44 % 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: 0.43 (0.09), residues: 9300 helix: 1.25 (0.08), residues: 4500 sheet: -1.97 (0.10), residues: 2280 loop : 1.22 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP K 125 HIS 0.004 0.001 HIS E 146 PHE 0.007 0.001 PHE F 95 TYR 0.009 0.001 TYR 0 114 ARG 0.002 0.000 ARG A 94 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2058 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1806 time to evaluate : 5.930 Fit side-chains REVERT: B 112 LYS cc_start: 0.8467 (ttmt) cc_final: 0.8129 (tptp) REVERT: B 211 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7633 (mt-10) REVERT: B 218 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.8049 (tt0) REVERT: B 228 GLN cc_start: 0.6305 (OUTLIER) cc_final: 0.5767 (mt0) REVERT: C 105 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7996 (mm-30) REVERT: D 105 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7992 (mm-30) REVERT: E 105 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: E 131 GLU cc_start: 0.8459 (mp0) cc_final: 0.8016 (mm-30) REVERT: E 167 ASN cc_start: 0.8490 (m-40) cc_final: 0.8133 (m110) REVERT: E 211 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7633 (mt-10) REVERT: F 131 GLU cc_start: 0.8390 (mp0) cc_final: 0.8149 (mp0) REVERT: F 192 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7718 (mp0) REVERT: F 196 GLN cc_start: 0.8324 (mt0) cc_final: 0.7919 (mt0) REVERT: F 219 MET cc_start: 0.8978 (mmm) cc_final: 0.8706 (mmp) REVERT: G 112 LYS cc_start: 0.8463 (ttmt) cc_final: 0.8133 (tptp) REVERT: G 199 ASN cc_start: 0.8694 (m-40) cc_final: 0.8487 (m-40) REVERT: G 211 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7569 (mt-10) REVERT: G 218 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.8057 (tt0) REVERT: G 228 GLN cc_start: 0.6300 (OUTLIER) cc_final: 0.5766 (mt0) REVERT: H 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7585 (mp0) REVERT: H 131 GLU cc_start: 0.8468 (mp0) cc_final: 0.8017 (mm-30) REVERT: H 167 ASN cc_start: 0.8490 (m-40) cc_final: 0.8132 (m110) REVERT: H 211 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7658 (mt-10) REVERT: I 112 LYS cc_start: 0.8469 (ttmt) cc_final: 0.8139 (tptp) REVERT: I 211 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7504 (mt-10) REVERT: I 228 GLN cc_start: 0.6304 (OUTLIER) cc_final: 0.5763 (mt0) REVERT: J 105 GLU cc_start: 0.8236 (mm-30) cc_final: 0.8019 (mm-30) REVERT: K 131 GLU cc_start: 0.8387 (mp0) cc_final: 0.8148 (mp0) REVERT: K 192 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7722 (mp0) REVERT: K 196 GLN cc_start: 0.8319 (mt0) cc_final: 0.7912 (mt0) REVERT: K 219 MET cc_start: 0.9021 (mmm) cc_final: 0.8692 (mmp) REVERT: L 105 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7583 (mp0) REVERT: L 131 GLU cc_start: 0.8470 (mp0) cc_final: 0.8018 (mm-30) REVERT: L 167 ASN cc_start: 0.8487 (m-40) cc_final: 0.8129 (m110) REVERT: L 211 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7666 (mt-10) REVERT: M 94 ARG cc_start: 0.8470 (ttm110) cc_final: 0.8215 (mtm110) REVERT: M 131 GLU cc_start: 0.8454 (mp0) cc_final: 0.8203 (mp0) REVERT: M 192 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7718 (mp0) REVERT: M 196 GLN cc_start: 0.8324 (mt0) cc_final: 0.7918 (mt0) REVERT: M 219 MET cc_start: 0.9005 (mmm) cc_final: 0.8687 (mmp) REVERT: N 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7570 (mp0) REVERT: N 131 GLU cc_start: 0.8468 (mp0) cc_final: 0.8021 (mm-30) REVERT: N 167 ASN cc_start: 0.8489 (m-40) cc_final: 0.8135 (m110) REVERT: N 211 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7646 (mt-10) REVERT: O 131 GLU cc_start: 0.8391 (mp0) cc_final: 0.8143 (mp0) REVERT: O 192 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.7728 (mp0) REVERT: O 196 GLN cc_start: 0.8323 (mt0) cc_final: 0.7919 (mt0) REVERT: O 219 MET cc_start: 0.9013 (mmm) cc_final: 0.8690 (mmp) REVERT: P 112 LYS cc_start: 0.8482 (ttmt) cc_final: 0.8157 (tptp) REVERT: P 199 ASN cc_start: 0.8689 (m-40) cc_final: 0.8487 (m-40) REVERT: P 211 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7602 (mt-10) REVERT: P 218 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.8056 (tt0) REVERT: P 228 GLN cc_start: 0.6300 (OUTLIER) cc_final: 0.5762 (mt0) REVERT: Q 131 GLU cc_start: 0.8393 (mp0) cc_final: 0.8143 (mp0) REVERT: Q 192 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7729 (mp0) REVERT: Q 196 GLN cc_start: 0.8323 (mt0) cc_final: 0.7919 (mt0) REVERT: Q 219 MET cc_start: 0.9012 (mmm) cc_final: 0.8686 (mmp) REVERT: R 105 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7581 (mp0) REVERT: R 131 GLU cc_start: 0.8462 (mp0) cc_final: 0.8019 (mm-30) REVERT: R 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8126 (m110) REVERT: R 211 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7630 (mt-10) REVERT: S 105 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7999 (mm-30) REVERT: T 105 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7988 (mm-30) REVERT: T 204 LYS cc_start: 0.8231 (mmpt) cc_final: 0.7998 (mmtt) REVERT: U 131 GLU cc_start: 0.8384 (mp0) cc_final: 0.8147 (mp0) REVERT: U 192 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7720 (mp0) REVERT: U 196 GLN cc_start: 0.8322 (mt0) cc_final: 0.7916 (mt0) REVERT: U 219 MET cc_start: 0.9020 (mmm) cc_final: 0.8689 (mmp) REVERT: V 105 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7573 (mp0) REVERT: V 131 GLU cc_start: 0.8466 (mp0) cc_final: 0.8018 (mm-30) REVERT: V 167 ASN cc_start: 0.8468 (m-40) cc_final: 0.8124 (m110) REVERT: V 211 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7642 (mt-10) REVERT: W 112 LYS cc_start: 0.8481 (ttmt) cc_final: 0.8159 (tptp) REVERT: W 199 ASN cc_start: 0.8689 (m-40) cc_final: 0.8487 (m-40) REVERT: W 211 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7600 (mt-10) REVERT: W 218 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.8054 (tt0) REVERT: W 228 GLN cc_start: 0.6297 (OUTLIER) cc_final: 0.5754 (mt0) REVERT: X 112 LYS cc_start: 0.8465 (ttmt) cc_final: 0.8131 (tptp) REVERT: X 199 ASN cc_start: 0.8704 (m-40) cc_final: 0.8496 (m-40) REVERT: X 211 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7605 (mt-10) REVERT: X 218 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.8048 (tt0) REVERT: X 228 GLN cc_start: 0.6304 (OUTLIER) cc_final: 0.5764 (mt0) REVERT: Y 105 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 3 94 ARG cc_start: 0.8472 (ttm110) cc_final: 0.8228 (mtm110) REVERT: 3 105 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7826 (mp0) REVERT: 3 131 GLU cc_start: 0.8433 (mp0) cc_final: 0.8182 (mp0) REVERT: 3 192 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7718 (mp0) REVERT: 3 196 GLN cc_start: 0.8322 (mt0) cc_final: 0.7914 (mt0) REVERT: 3 219 MET cc_start: 0.9017 (mmm) cc_final: 0.8682 (mmp) REVERT: 4 112 LYS cc_start: 0.8463 (ttmt) cc_final: 0.8128 (tptp) REVERT: 4 211 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7526 (mt-10) REVERT: 4 228 GLN cc_start: 0.6318 (OUTLIER) cc_final: 0.5774 (mt0) REVERT: 5 105 GLU cc_start: 0.8234 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 6 105 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7577 (mp0) REVERT: 6 131 GLU cc_start: 0.8458 (mp0) cc_final: 0.8026 (mm-30) REVERT: 6 167 ASN cc_start: 0.8488 (m-40) cc_final: 0.8130 (m110) REVERT: 6 211 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7633 (mt-10) REVERT: 7 94 ARG cc_start: 0.8468 (ttm110) cc_final: 0.8223 (mtm110) REVERT: 7 105 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7826 (mp0) REVERT: 7 131 GLU cc_start: 0.8431 (mp0) cc_final: 0.8181 (mp0) REVERT: 7 192 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7716 (mp0) REVERT: 7 196 GLN cc_start: 0.8326 (mt0) cc_final: 0.7917 (mt0) REVERT: 7 219 MET cc_start: 0.8968 (mmm) cc_final: 0.8675 (mmp) REVERT: 8 105 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7590 (mp0) REVERT: 8 131 GLU cc_start: 0.8458 (mp0) cc_final: 0.8005 (mm-30) REVERT: 8 167 ASN cc_start: 0.8484 (m-40) cc_final: 0.8127 (m110) REVERT: 8 211 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7636 (mt-10) REVERT: 9 94 ARG cc_start: 0.8462 (ttm110) cc_final: 0.8210 (mtm110) REVERT: 9 131 GLU cc_start: 0.8443 (mp0) cc_final: 0.8194 (mp0) REVERT: 9 192 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.7720 (mp0) REVERT: 9 196 GLN cc_start: 0.8319 (mt0) cc_final: 0.7913 (mt0) REVERT: 9 219 MET cc_start: 0.9020 (mmm) cc_final: 0.8690 (mmp) REVERT: a 105 GLU cc_start: 0.8243 (mm-30) cc_final: 0.7994 (mm-30) REVERT: b 112 LYS cc_start: 0.8462 (ttmt) cc_final: 0.8127 (tptp) REVERT: b 211 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7524 (mt-10) REVERT: b 228 GLN cc_start: 0.6310 (OUTLIER) cc_final: 0.5766 (mt0) REVERT: c 105 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7595 (mp0) REVERT: c 131 GLU cc_start: 0.8458 (mp0) cc_final: 0.8020 (mm-30) REVERT: c 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8119 (m110) REVERT: c 211 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7638 (mt-10) REVERT: h 211 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7542 (mt-10) REVERT: h 228 GLN cc_start: 0.6306 (OUTLIER) cc_final: 0.5765 (mt0) REVERT: i 105 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7992 (mm-30) REVERT: j 105 GLU cc_start: 0.8228 (mm-30) cc_final: 0.8008 (mm-30) REVERT: k 112 LYS cc_start: 0.8460 (ttmt) cc_final: 0.8134 (tptp) REVERT: k 199 ASN cc_start: 0.8693 (m-40) cc_final: 0.8491 (m-40) REVERT: k 211 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7533 (mt-10) REVERT: k 228 GLN cc_start: 0.6310 (OUTLIER) cc_final: 0.5767 (mt0) REVERT: l 211 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7540 (mt-10) REVERT: l 228 GLN cc_start: 0.6311 (OUTLIER) cc_final: 0.5765 (mt0) REVERT: m 105 GLU cc_start: 0.8234 (mm-30) cc_final: 0.8011 (mm-30) REVERT: o 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7597 (mp0) REVERT: o 131 GLU cc_start: 0.8457 (mp0) cc_final: 0.8019 (mm-30) REVERT: o 167 ASN cc_start: 0.8459 (m-40) cc_final: 0.8114 (m110) REVERT: o 211 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7632 (mt-10) REVERT: p 94 ARG cc_start: 0.8454 (ttm110) cc_final: 0.8211 (mtm110) REVERT: p 105 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: p 131 GLU cc_start: 0.8448 (mp0) cc_final: 0.8188 (mp0) REVERT: p 192 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.7728 (mp0) REVERT: p 196 GLN cc_start: 0.8320 (mt0) cc_final: 0.7917 (mt0) REVERT: p 219 MET cc_start: 0.8974 (mmm) cc_final: 0.8688 (mmp) REVERT: q 105 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7569 (mp0) REVERT: q 131 GLU cc_start: 0.8466 (mp0) cc_final: 0.8029 (mm-30) REVERT: q 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8120 (m110) REVERT: q 211 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7640 (mt-10) REVERT: r 94 ARG cc_start: 0.8466 (ttm110) cc_final: 0.8212 (mtm110) REVERT: r 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7788 (mp0) REVERT: r 131 GLU cc_start: 0.8453 (mp0) cc_final: 0.8202 (mp0) REVERT: r 192 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7719 (mp0) REVERT: r 196 GLN cc_start: 0.8322 (mt0) cc_final: 0.7917 (mt0) REVERT: r 219 MET cc_start: 0.8964 (mmm) cc_final: 0.8663 (mmp) REVERT: u 112 LYS cc_start: 0.8467 (ttmt) cc_final: 0.8128 (tptp) REVERT: u 199 ASN cc_start: 0.8684 (m-40) cc_final: 0.8481 (m-40) REVERT: u 211 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7503 (mt-10) REVERT: u 228 GLN cc_start: 0.6300 (OUTLIER) cc_final: 0.5756 (mt0) REVERT: v 105 GLU cc_start: 0.8232 (mm-30) cc_final: 0.8010 (mm-30) REVERT: w 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7586 (mp0) REVERT: w 131 GLU cc_start: 0.8463 (mp0) cc_final: 0.8028 (mm-30) REVERT: w 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8126 (m110) REVERT: w 211 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7663 (mt-10) REVERT: x 94 ARG cc_start: 0.8465 (ttm110) cc_final: 0.8220 (mtm110) REVERT: x 105 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7826 (mp0) REVERT: x 131 GLU cc_start: 0.8431 (mp0) cc_final: 0.8179 (mp0) REVERT: x 192 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7718 (mp0) REVERT: x 196 GLN cc_start: 0.8321 (mt0) cc_final: 0.7913 (mt0) REVERT: x 219 MET cc_start: 0.8969 (mmm) cc_final: 0.8676 (mmp) outliers start: 252 outliers final: 104 residues processed: 1905 average time/residue: 1.8391 time to fit residues: 4361.0428 Evaluate side-chains 1894 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1744 time to evaluate : 5.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 221 SER Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 221 SER Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 221 SER Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain c residue 221 SER Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain q residue 221 SER Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 7.9990 chunk 783 optimal weight: 0.9980 chunk 171 optimal weight: 0.8980 chunk 510 optimal weight: 0.6980 chunk 214 optimal weight: 3.9990 chunk 870 optimal weight: 5.9990 chunk 722 optimal weight: 3.9990 chunk 403 optimal weight: 2.9990 chunk 72 optimal weight: 8.9990 chunk 288 optimal weight: 6.9990 chunk 457 optimal weight: 7.9990 overall best weight: 1.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 GLN E 179 ASN H 179 ASN L 179 ASN N 179 ASN R 179 ASN V 179 ASN Z 196 GLN 0 196 GLN 1 196 GLN 2 196 GLN 6 179 ASN 8 179 ASN c 167 ASN c 179 ASN d 196 GLN e 196 GLN f 196 GLN g 196 GLN n 196 GLN o 179 ASN q 179 ASN s 196 GLN t 196 GLN w 179 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.2788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 70560 Z= 0.237 Angle : 0.454 4.932 95640 Z= 0.248 Chirality : 0.048 0.137 11220 Planarity : 0.004 0.038 12480 Dihedral : 5.069 89.211 10116 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 3.91 % Allowed : 14.17 % Favored : 81.92 % 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: 0.56 (0.09), residues: 9300 helix: 1.43 (0.08), residues: 4500 sheet: -2.06 (0.10), residues: 2280 loop : 1.27 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP P 125 HIS 0.004 0.001 HIS R 146 PHE 0.010 0.001 PHE F 95 TYR 0.009 0.001 TYR A 114 ARG 0.004 0.000 ARG 8 94 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1759 time to evaluate : 5.766 Fit side-chains REVERT: B 211 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7685 (mt-10) REVERT: B 218 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.8057 (tt0) REVERT: B 228 GLN cc_start: 0.6235 (OUTLIER) cc_final: 0.5702 (mt0) REVERT: C 105 GLU cc_start: 0.8290 (mm-30) cc_final: 0.8034 (mm-30) REVERT: D 105 GLU cc_start: 0.8296 (mm-30) cc_final: 0.8024 (mm-30) REVERT: E 105 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7565 (mp0) REVERT: E 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.7948 (mm-30) REVERT: E 167 ASN cc_start: 0.8451 (m-40) cc_final: 0.8088 (m110) REVERT: E 211 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7645 (mt-10) REVERT: F 131 GLU cc_start: 0.8570 (mp0) cc_final: 0.8296 (mp0) REVERT: F 192 GLU cc_start: 0.8270 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: F 196 GLN cc_start: 0.8339 (mt0) cc_final: 0.7995 (mt0) REVERT: F 219 MET cc_start: 0.8967 (mmm) cc_final: 0.8692 (mmp) REVERT: G 211 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7652 (mt-10) REVERT: G 218 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.8065 (tt0) REVERT: G 228 GLN cc_start: 0.6237 (OUTLIER) cc_final: 0.5704 (mt0) REVERT: H 105 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: H 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.7948 (mm-30) REVERT: H 167 ASN cc_start: 0.8451 (m-40) cc_final: 0.8083 (m110) REVERT: H 211 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7681 (mt-10) REVERT: I 211 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7651 (mt-10) REVERT: I 228 GLN cc_start: 0.6311 (OUTLIER) cc_final: 0.5747 (mt0) REVERT: J 105 GLU cc_start: 0.8283 (mm-30) cc_final: 0.8043 (mm-30) REVERT: K 131 GLU cc_start: 0.8565 (mp0) cc_final: 0.8293 (mp0) REVERT: K 192 GLU cc_start: 0.8270 (OUTLIER) cc_final: 0.7895 (mt-10) REVERT: K 196 GLN cc_start: 0.8345 (mt0) cc_final: 0.7998 (mt0) REVERT: K 218 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.8009 (tt0) REVERT: K 219 MET cc_start: 0.8993 (mmm) cc_final: 0.8696 (mmp) REVERT: L 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7567 (mp0) REVERT: L 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.7952 (mm-30) REVERT: L 167 ASN cc_start: 0.8446 (m-40) cc_final: 0.8081 (m110) REVERT: L 211 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7683 (mt-10) REVERT: M 131 GLU cc_start: 0.8458 (mp0) cc_final: 0.8203 (mp0) REVERT: M 192 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7893 (mt-10) REVERT: M 196 GLN cc_start: 0.8348 (mt0) cc_final: 0.8004 (mt0) REVERT: M 218 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.8223 (tt0) REVERT: M 219 MET cc_start: 0.8979 (mmm) cc_final: 0.8686 (mmp) REVERT: N 105 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7557 (mp0) REVERT: N 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.7952 (mm-30) REVERT: N 167 ASN cc_start: 0.8453 (m-40) cc_final: 0.8087 (m110) REVERT: N 211 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7661 (mt-10) REVERT: O 131 GLU cc_start: 0.8571 (mp0) cc_final: 0.8287 (mp0) REVERT: O 192 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7902 (mt-10) REVERT: O 196 GLN cc_start: 0.8347 (mt0) cc_final: 0.8003 (mt0) REVERT: O 218 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.7995 (tt0) REVERT: O 219 MET cc_start: 0.8985 (mmm) cc_final: 0.8690 (mmp) REVERT: P 211 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7679 (mt-10) REVERT: P 218 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.8065 (tt0) REVERT: P 228 GLN cc_start: 0.6244 (OUTLIER) cc_final: 0.5709 (mt0) REVERT: Q 131 GLU cc_start: 0.8571 (mp0) cc_final: 0.8287 (mp0) REVERT: Q 192 GLU cc_start: 0.8280 (OUTLIER) cc_final: 0.7902 (mt-10) REVERT: Q 196 GLN cc_start: 0.8345 (mt0) cc_final: 0.8002 (mt0) REVERT: Q 218 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.7995 (tt0) REVERT: Q 219 MET cc_start: 0.8984 (mmm) cc_final: 0.8687 (mmp) REVERT: R 105 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7568 (mp0) REVERT: R 131 GLU cc_start: 0.8422 (mp0) cc_final: 0.7954 (mm-30) REVERT: R 167 ASN cc_start: 0.8444 (m-40) cc_final: 0.8080 (m110) REVERT: R 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7648 (mt-10) REVERT: S 105 GLU cc_start: 0.8289 (mm-30) cc_final: 0.8032 (mm-30) REVERT: T 105 GLU cc_start: 0.8291 (mm-30) cc_final: 0.8022 (mm-30) REVERT: T 204 LYS cc_start: 0.8204 (mmpt) cc_final: 0.7976 (mmtt) REVERT: U 131 GLU cc_start: 0.8561 (mp0) cc_final: 0.8292 (mp0) REVERT: U 192 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7896 (mt-10) REVERT: U 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.8001 (mt0) REVERT: U 218 GLU cc_start: 0.8294 (OUTLIER) cc_final: 0.8008 (tt0) REVERT: U 219 MET cc_start: 0.8991 (mmm) cc_final: 0.8693 (mmp) REVERT: V 105 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7558 (mp0) REVERT: V 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.7952 (mm-30) REVERT: V 167 ASN cc_start: 0.8447 (m-40) cc_final: 0.8084 (m110) REVERT: V 211 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7657 (mt-10) REVERT: W 211 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7678 (mt-10) REVERT: W 218 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.8062 (tt0) REVERT: W 228 GLN cc_start: 0.6239 (OUTLIER) cc_final: 0.5701 (mt0) REVERT: X 211 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7690 (mt-10) REVERT: X 218 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.8056 (tt0) REVERT: X 228 GLN cc_start: 0.6231 (OUTLIER) cc_final: 0.5697 (mt0) REVERT: Y 105 GLU cc_start: 0.8281 (mm-30) cc_final: 0.8040 (mm-30) REVERT: 0 94 ARG cc_start: 0.8573 (ttm110) cc_final: 0.8336 (ttm110) REVERT: 2 94 ARG cc_start: 0.8573 (ttm110) cc_final: 0.8338 (ttm110) REVERT: 3 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.8152 (mp0) REVERT: 3 192 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7889 (mt-10) REVERT: 3 196 GLN cc_start: 0.8343 (mt0) cc_final: 0.7993 (mt0) REVERT: 3 218 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.7990 (tt0) REVERT: 3 219 MET cc_start: 0.8985 (mmm) cc_final: 0.8684 (mmp) REVERT: 4 211 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7675 (mt-10) REVERT: 4 228 GLN cc_start: 0.6324 (OUTLIER) cc_final: 0.5764 (mt0) REVERT: 5 105 GLU cc_start: 0.8281 (mm-30) cc_final: 0.8042 (mm-30) REVERT: 6 105 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7564 (mp0) REVERT: 6 131 GLU cc_start: 0.8457 (mp0) cc_final: 0.7994 (mm-30) REVERT: 6 167 ASN cc_start: 0.8451 (m-40) cc_final: 0.8087 (m110) REVERT: 6 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7645 (mt-10) REVERT: 7 105 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7833 (mp0) REVERT: 7 131 GLU cc_start: 0.8442 (mp0) cc_final: 0.8180 (mp0) REVERT: 7 192 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7887 (mt-10) REVERT: 7 196 GLN cc_start: 0.8348 (mt0) cc_final: 0.7999 (mt0) REVERT: 7 219 MET cc_start: 0.8972 (mmm) cc_final: 0.8689 (mmp) REVERT: 8 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: 8 131 GLU cc_start: 0.8419 (mp0) cc_final: 0.7941 (mm-30) REVERT: 8 167 ASN cc_start: 0.8446 (m-40) cc_final: 0.8079 (m110) REVERT: 8 211 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7655 (mt-10) REVERT: 9 131 GLU cc_start: 0.8449 (mp0) cc_final: 0.8193 (mp0) REVERT: 9 192 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: 9 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7997 (mt0) REVERT: 9 218 GLU cc_start: 0.8295 (OUTLIER) cc_final: 0.8007 (tt0) REVERT: 9 219 MET cc_start: 0.8991 (mmm) cc_final: 0.8693 (mmp) REVERT: a 105 GLU cc_start: 0.8285 (mm-30) cc_final: 0.8030 (mm-30) REVERT: b 211 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7674 (mt-10) REVERT: b 228 GLN cc_start: 0.6316 (OUTLIER) cc_final: 0.5753 (mt0) REVERT: c 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: c 131 GLU cc_start: 0.8461 (mp0) cc_final: 0.7991 (mm-30) REVERT: c 167 ASN cc_start: 0.8478 (m-40) cc_final: 0.8117 (m110) REVERT: c 211 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7603 (mt-10) REVERT: d 94 ARG cc_start: 0.8547 (ttm110) cc_final: 0.8323 (ttm110) REVERT: e 94 ARG cc_start: 0.8576 (ttm110) cc_final: 0.8361 (ttm110) REVERT: g 94 ARG cc_start: 0.8572 (ttm110) cc_final: 0.8335 (ttm110) REVERT: h 211 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7688 (mt-10) REVERT: h 228 GLN cc_start: 0.6309 (OUTLIER) cc_final: 0.5753 (mt0) REVERT: i 105 GLU cc_start: 0.8295 (mm-30) cc_final: 0.8024 (mm-30) REVERT: j 105 GLU cc_start: 0.8273 (mm-30) cc_final: 0.8029 (mm-30) REVERT: k 211 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7681 (mt-10) REVERT: k 228 GLN cc_start: 0.6316 (OUTLIER) cc_final: 0.5753 (mt0) REVERT: l 211 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7682 (mt-10) REVERT: l 228 GLN cc_start: 0.6322 (OUTLIER) cc_final: 0.5760 (mt0) REVERT: m 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8032 (mm-30) REVERT: n 94 ARG cc_start: 0.8574 (ttm110) cc_final: 0.8358 (ttm110) REVERT: o 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7581 (mp0) REVERT: o 131 GLU cc_start: 0.8460 (mp0) cc_final: 0.7988 (mm-30) REVERT: o 167 ASN cc_start: 0.8438 (m-40) cc_final: 0.8076 (m110) REVERT: o 211 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7649 (mt-10) REVERT: p 105 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7823 (mp0) REVERT: p 131 GLU cc_start: 0.8234 (mp0) cc_final: 0.7988 (mp0) REVERT: p 192 GLU cc_start: 0.8277 (OUTLIER) cc_final: 0.7900 (mt-10) REVERT: p 196 GLN cc_start: 0.8344 (mt0) cc_final: 0.8000 (mt0) REVERT: p 219 MET cc_start: 0.8978 (mmm) cc_final: 0.8698 (mmp) REVERT: q 105 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7555 (mp0) REVERT: q 131 GLU cc_start: 0.8464 (mp0) cc_final: 0.8001 (mm-30) REVERT: q 167 ASN cc_start: 0.8447 (m-40) cc_final: 0.8073 (m110) REVERT: q 211 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7662 (mt-10) REVERT: r 131 GLU cc_start: 0.8455 (mp0) cc_final: 0.8200 (mp0) REVERT: r 192 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.7891 (mt-10) REVERT: r 196 GLN cc_start: 0.8347 (mt0) cc_final: 0.8003 (mt0) REVERT: r 219 MET cc_start: 0.8970 (mmm) cc_final: 0.8695 (mmp) REVERT: t 94 ARG cc_start: 0.8574 (ttm110) cc_final: 0.8341 (ttm110) REVERT: u 211 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7652 (mt-10) REVERT: u 228 GLN cc_start: 0.6305 (OUTLIER) cc_final: 0.5744 (mt0) REVERT: v 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8030 (mm-30) REVERT: w 105 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7572 (mp0) REVERT: w 131 GLU cc_start: 0.8430 (mp0) cc_final: 0.7952 (mm-30) REVERT: w 167 ASN cc_start: 0.8506 (m110) cc_final: 0.8126 (m110) REVERT: w 211 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7681 (mt-10) REVERT: x 105 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7833 (mp0) REVERT: x 131 GLU cc_start: 0.8441 (mp0) cc_final: 0.8181 (mp0) REVERT: x 192 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: x 196 GLN cc_start: 0.8340 (mt0) cc_final: 0.7989 (mt0) REVERT: x 219 MET cc_start: 0.8972 (mmm) cc_final: 0.8689 (mmp) outliers start: 279 outliers final: 149 residues processed: 1852 average time/residue: 1.8283 time to fit residues: 4224.8175 Evaluate side-chains 1933 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1733 time to evaluate : 5.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 112 LYS Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 221 SER Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 112 LYS Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 221 SER Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 112 LYS Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain L residue 221 SER Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 112 LYS Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 221 SER Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 112 LYS Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain R residue 221 SER Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 112 LYS Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 112 LYS Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 112 LYS Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 112 LYS Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 112 LYS Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 8 residue 221 SER Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 112 LYS Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 112 LYS Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain o residue 221 SER Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 112 LYS Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 112 LYS Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain q residue 221 SER Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 112 LYS Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain w residue 221 SER Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 112 LYS Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 6.9990 chunk 98 optimal weight: 1.9990 chunk 496 optimal weight: 5.9990 chunk 635 optimal weight: 5.9990 chunk 492 optimal weight: 2.9990 chunk 733 optimal weight: 9.9990 chunk 486 optimal weight: 1.9990 chunk 867 optimal weight: 4.9990 chunk 542 optimal weight: 0.9980 chunk 528 optimal weight: 0.8980 chunk 400 optimal weight: 6.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN H 196 GLN L 196 GLN N 196 GLN R 196 GLN V 196 GLN 6 196 GLN 8 196 GLN c 196 GLN o 196 GLN q 196 GLN w 167 ASN w 196 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.2792 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 70560 Z= 0.224 Angle : 0.444 4.930 95640 Z= 0.242 Chirality : 0.048 0.136 11220 Planarity : 0.004 0.037 12480 Dihedral : 5.027 89.926 10116 Min Nonbonded Distance : 2.574 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.42 % Favored : 98.58 % Rotamer: Outliers : 3.77 % Allowed : 14.75 % Favored : 81.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.09), residues: 9300 helix: 1.56 (0.08), residues: 4500 sheet: -2.06 (0.10), residues: 2280 loop : 1.29 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP b 125 HIS 0.004 0.001 HIS E 146 PHE 0.009 0.001 PHE Q 95 TYR 0.008 0.001 TYR 1 114 ARG 0.004 0.000 ARG p 94 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2033 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1764 time to evaluate : 5.836 Fit side-chains REVERT: B 74 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7816 (ttm170) REVERT: B 112 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.8338 (tppt) REVERT: B 211 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7694 (mt-10) REVERT: B 218 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.8045 (tt0) REVERT: B 228 GLN cc_start: 0.6209 (OUTLIER) cc_final: 0.5687 (mt0) REVERT: C 105 GLU cc_start: 0.8273 (mm-30) cc_final: 0.8014 (mm-30) REVERT: C 194 MET cc_start: 0.7924 (tpt) cc_final: 0.7711 (tpt) REVERT: D 105 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8008 (mm-30) REVERT: D 194 MET cc_start: 0.7918 (tpt) cc_final: 0.7701 (tpt) REVERT: E 105 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7537 (mp0) REVERT: E 131 GLU cc_start: 0.8415 (mp0) cc_final: 0.7946 (mm-30) REVERT: E 167 ASN cc_start: 0.8474 (m-40) cc_final: 0.8119 (m110) REVERT: E 211 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7662 (mt-10) REVERT: F 105 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.7802 (mp0) REVERT: F 131 GLU cc_start: 0.8384 (mp0) cc_final: 0.8119 (mp0) REVERT: F 192 GLU cc_start: 0.8270 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: F 196 GLN cc_start: 0.8341 (mt0) cc_final: 0.7998 (mt0) REVERT: F 219 MET cc_start: 0.8924 (mmm) cc_final: 0.8674 (mmp) REVERT: G 74 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7817 (ttm170) REVERT: G 112 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8341 (tppt) REVERT: G 211 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7665 (mt-10) REVERT: G 218 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.8054 (tt0) REVERT: G 228 GLN cc_start: 0.6208 (OUTLIER) cc_final: 0.5685 (mt0) REVERT: H 105 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7537 (mp0) REVERT: H 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.7951 (mm-30) REVERT: H 167 ASN cc_start: 0.8471 (m-40) cc_final: 0.8116 (m110) REVERT: H 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7696 (mt-10) REVERT: I 74 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7862 (ttm170) REVERT: I 112 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8343 (tppt) REVERT: I 211 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7636 (mt-10) REVERT: I 228 GLN cc_start: 0.6279 (OUTLIER) cc_final: 0.5725 (mt0) REVERT: J 105 GLU cc_start: 0.8271 (mm-30) cc_final: 0.8025 (mm-30) REVERT: J 194 MET cc_start: 0.7912 (tpt) cc_final: 0.7702 (tpt) REVERT: K 105 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7811 (mp0) REVERT: K 131 GLU cc_start: 0.8378 (mp0) cc_final: 0.8116 (mp0) REVERT: K 192 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7895 (mt-10) REVERT: K 196 GLN cc_start: 0.8338 (mt0) cc_final: 0.7992 (mt0) REVERT: K 218 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7997 (tt0) REVERT: K 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8694 (mmp) REVERT: L 105 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7533 (mp0) REVERT: L 131 GLU cc_start: 0.8427 (mp0) cc_final: 0.7951 (mm-30) REVERT: L 167 ASN cc_start: 0.8468 (m-40) cc_final: 0.8110 (m110) REVERT: L 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7691 (mt-10) REVERT: M 105 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7803 (mp0) REVERT: M 131 GLU cc_start: 0.8378 (mp0) cc_final: 0.8047 (mp0) REVERT: M 192 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7893 (mt-10) REVERT: M 196 GLN cc_start: 0.8343 (mt0) cc_final: 0.8000 (mt0) REVERT: M 218 GLU cc_start: 0.8294 (OUTLIER) cc_final: 0.7998 (tt0) REVERT: M 219 MET cc_start: 0.8957 (mmm) cc_final: 0.8687 (mmp) REVERT: N 105 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7525 (mp0) REVERT: N 131 GLU cc_start: 0.8426 (mp0) cc_final: 0.7952 (mm-30) REVERT: N 167 ASN cc_start: 0.8474 (m-40) cc_final: 0.8120 (m110) REVERT: N 211 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7679 (mt-10) REVERT: O 105 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7828 (mp0) REVERT: O 131 GLU cc_start: 0.8383 (mp0) cc_final: 0.8110 (mp0) REVERT: O 192 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7899 (mt-10) REVERT: O 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7997 (mt0) REVERT: O 218 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7984 (tt0) REVERT: O 219 MET cc_start: 0.8965 (mmm) cc_final: 0.8689 (mmp) REVERT: P 74 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7811 (ttm170) REVERT: P 112 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.8354 (tppt) REVERT: P 211 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7694 (mt-10) REVERT: P 218 GLU cc_start: 0.8297 (OUTLIER) cc_final: 0.8050 (tt0) REVERT: P 228 GLN cc_start: 0.6212 (OUTLIER) cc_final: 0.5689 (mt0) REVERT: Q 105 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7827 (mp0) REVERT: Q 131 GLU cc_start: 0.8383 (mp0) cc_final: 0.8111 (mp0) REVERT: Q 192 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7899 (mt-10) REVERT: Q 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7997 (mt0) REVERT: Q 218 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.7986 (tt0) REVERT: Q 219 MET cc_start: 0.8964 (mmm) cc_final: 0.8686 (mmp) REVERT: R 105 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7538 (mp0) REVERT: R 131 GLU cc_start: 0.8420 (mp0) cc_final: 0.7952 (mm-30) REVERT: R 167 ASN cc_start: 0.8464 (m-40) cc_final: 0.8109 (m110) REVERT: R 211 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7652 (mt-10) REVERT: S 105 GLU cc_start: 0.8274 (mm-30) cc_final: 0.8013 (mm-30) REVERT: S 194 MET cc_start: 0.7925 (tpt) cc_final: 0.7716 (tpt) REVERT: T 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8003 (mm-30) REVERT: T 194 MET cc_start: 0.7920 (tpt) cc_final: 0.7702 (tpt) REVERT: U 105 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7812 (mp0) REVERT: U 131 GLU cc_start: 0.8377 (mp0) cc_final: 0.8113 (mp0) REVERT: U 192 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7897 (mt-10) REVERT: U 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7992 (mt0) REVERT: U 218 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.7997 (tt0) REVERT: U 219 MET cc_start: 0.8968 (mmm) cc_final: 0.8692 (mmp) REVERT: V 105 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7528 (mp0) REVERT: V 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.7954 (mm-30) REVERT: V 167 ASN cc_start: 0.8444 (m-40) cc_final: 0.8094 (m110) REVERT: V 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7675 (mt-10) REVERT: W 74 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7812 (ttm170) REVERT: W 112 LYS cc_start: 0.8594 (OUTLIER) cc_final: 0.8352 (tppt) REVERT: W 211 GLU cc_start: 0.8011 (mt-10) cc_final: 0.7693 (mt-10) REVERT: W 218 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.8047 (tt0) REVERT: W 228 GLN cc_start: 0.6208 (OUTLIER) cc_final: 0.5681 (mt0) REVERT: X 74 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7813 (ttm170) REVERT: X 112 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8338 (tppt) REVERT: X 211 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7704 (mt-10) REVERT: X 218 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.8044 (tt0) REVERT: X 228 GLN cc_start: 0.6205 (OUTLIER) cc_final: 0.5678 (mt0) REVERT: Y 105 GLU cc_start: 0.8270 (mm-30) cc_final: 0.8018 (mm-30) REVERT: Y 194 MET cc_start: 0.7910 (tpt) cc_final: 0.7689 (tpt) REVERT: 0 94 ARG cc_start: 0.8551 (ttm110) cc_final: 0.8326 (ttm110) REVERT: 2 94 ARG cc_start: 0.8553 (ttm110) cc_final: 0.8328 (ttm110) REVERT: 3 192 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: 3 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7990 (mt0) REVERT: 3 218 GLU cc_start: 0.8280 (OUTLIER) cc_final: 0.7978 (tt0) REVERT: 3 219 MET cc_start: 0.8963 (mmm) cc_final: 0.8682 (mmp) REVERT: 4 74 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7907 (ttm170) REVERT: 4 112 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.8334 (tppt) REVERT: 4 211 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7656 (mt-10) REVERT: 4 228 GLN cc_start: 0.6294 (OUTLIER) cc_final: 0.5740 (mt0) REVERT: 5 105 GLU cc_start: 0.8270 (mm-30) cc_final: 0.8024 (mm-30) REVERT: 5 194 MET cc_start: 0.7914 (tpt) cc_final: 0.7703 (tpt) REVERT: 6 105 GLU cc_start: 0.8023 (OUTLIER) cc_final: 0.7535 (mp0) REVERT: 6 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.7946 (mm-30) REVERT: 6 167 ASN cc_start: 0.8474 (m-40) cc_final: 0.8119 (m110) REVERT: 6 211 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7663 (mt-10) REVERT: 7 105 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7833 (mp0) REVERT: 7 131 GLU cc_start: 0.8362 (mp0) cc_final: 0.8023 (mp0) REVERT: 7 192 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: 7 196 GLN cc_start: 0.8343 (mt0) cc_final: 0.7993 (mt0) REVERT: 7 219 MET cc_start: 0.8924 (mmm) cc_final: 0.8664 (mmp) REVERT: 8 105 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: 8 131 GLU cc_start: 0.8417 (mp0) cc_final: 0.7936 (mm-30) REVERT: 8 167 ASN cc_start: 0.8467 (m-40) cc_final: 0.8112 (m110) REVERT: 8 211 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7656 (mt-10) REVERT: 9 105 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7817 (mp0) REVERT: 9 131 GLU cc_start: 0.8372 (mp0) cc_final: 0.8042 (mp0) REVERT: 9 192 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.7895 (mt-10) REVERT: 9 196 GLN cc_start: 0.8340 (mt0) cc_final: 0.7993 (mt0) REVERT: 9 218 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.7998 (tt0) REVERT: 9 219 MET cc_start: 0.8969 (mmm) cc_final: 0.8693 (mmp) REVERT: a 105 GLU cc_start: 0.8269 (mm-30) cc_final: 0.8011 (mm-30) REVERT: a 194 MET cc_start: 0.7919 (tpt) cc_final: 0.7710 (tpt) REVERT: b 74 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7906 (ttm170) REVERT: b 112 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8330 (tppt) REVERT: b 211 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7656 (mt-10) REVERT: b 228 GLN cc_start: 0.6283 (OUTLIER) cc_final: 0.5732 (mt0) REVERT: c 105 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7549 (mp0) REVERT: c 131 GLU cc_start: 0.8421 (mp0) cc_final: 0.7939 (mm-30) REVERT: c 167 ASN cc_start: 0.8464 (m-40) cc_final: 0.8099 (m110) REVERT: c 211 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7661 (mt-10) REVERT: d 94 ARG cc_start: 0.8524 (ttm110) cc_final: 0.8314 (ttm110) REVERT: e 94 ARG cc_start: 0.8554 (ttm110) cc_final: 0.8351 (ttm110) REVERT: g 94 ARG cc_start: 0.8550 (ttm110) cc_final: 0.8324 (ttm110) REVERT: h 74 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.7906 (ttm170) REVERT: h 112 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.8334 (tppt) REVERT: h 211 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7670 (mt-10) REVERT: h 228 GLN cc_start: 0.6277 (OUTLIER) cc_final: 0.5726 (mt0) REVERT: i 105 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8006 (mm-30) REVERT: i 194 MET cc_start: 0.7919 (tpt) cc_final: 0.7704 (tpt) REVERT: j 105 GLU cc_start: 0.8264 (mm-30) cc_final: 0.8010 (mm-30) REVERT: j 194 MET cc_start: 0.7915 (tpt) cc_final: 0.7705 (tpt) REVERT: k 74 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7910 (ttm170) REVERT: k 112 LYS cc_start: 0.8570 (OUTLIER) cc_final: 0.8338 (tppt) REVERT: k 211 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7666 (mt-10) REVERT: k 228 GLN cc_start: 0.6284 (OUTLIER) cc_final: 0.5730 (mt0) REVERT: l 74 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.7851 (ttm170) REVERT: l 112 LYS cc_start: 0.8590 (OUTLIER) cc_final: 0.8347 (tppt) REVERT: l 211 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7659 (mt-10) REVERT: l 228 GLN cc_start: 0.6288 (OUTLIER) cc_final: 0.5734 (mt0) REVERT: m 105 GLU cc_start: 0.8267 (mm-30) cc_final: 0.8012 (mm-30) REVERT: m 194 MET cc_start: 0.7914 (tpt) cc_final: 0.7712 (tpt) REVERT: n 94 ARG cc_start: 0.8552 (ttm110) cc_final: 0.8347 (ttm110) REVERT: o 105 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7551 (mp0) REVERT: o 131 GLU cc_start: 0.8421 (mp0) cc_final: 0.7936 (mm-30) REVERT: o 167 ASN cc_start: 0.8436 (m-40) cc_final: 0.8083 (m110) REVERT: o 211 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7650 (mt-10) REVERT: p 105 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7819 (mp0) REVERT: p 131 GLU cc_start: 0.8219 (mp0) cc_final: 0.7896 (mp0) REVERT: p 192 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7896 (mt-10) REVERT: p 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7996 (mt0) REVERT: p 219 MET cc_start: 0.8932 (mmm) cc_final: 0.8676 (mmp) REVERT: q 105 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7526 (mp0) REVERT: q 131 GLU cc_start: 0.8426 (mp0) cc_final: 0.7950 (mm-30) REVERT: q 167 ASN cc_start: 0.8464 (m-40) cc_final: 0.8108 (m110) REVERT: q 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7677 (mt-10) REVERT: r 131 GLU cc_start: 0.8376 (mp0) cc_final: 0.8046 (mp0) REVERT: r 192 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.7891 (mt-10) REVERT: r 196 GLN cc_start: 0.8345 (mt0) cc_final: 0.7997 (mt0) REVERT: r 219 MET cc_start: 0.8923 (mmm) cc_final: 0.8670 (mmp) REVERT: t 94 ARG cc_start: 0.8553 (ttm110) cc_final: 0.8329 (ttm110) REVERT: u 74 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7910 (ttm170) REVERT: u 112 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.8338 (tppt) REVERT: u 211 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7641 (mt-10) REVERT: u 228 GLN cc_start: 0.6273 (OUTLIER) cc_final: 0.5718 (mt0) REVERT: v 105 GLU cc_start: 0.8266 (mm-30) cc_final: 0.8011 (mm-30) REVERT: v 194 MET cc_start: 0.7914 (tpt) cc_final: 0.7709 (tpt) REVERT: w 105 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7539 (mp0) REVERT: w 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.7945 (mm-30) REVERT: w 167 ASN cc_start: 0.8469 (m-40) cc_final: 0.8101 (m110) REVERT: w 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7686 (mt-10) REVERT: x 131 GLU cc_start: 0.8363 (mp0) cc_final: 0.8024 (mp0) REVERT: x 192 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7888 (mt-10) REVERT: x 196 GLN cc_start: 0.8342 (mt0) cc_final: 0.7985 (mt0) REVERT: x 219 MET cc_start: 0.8924 (mmm) cc_final: 0.8664 (mmp) outliers start: 269 outliers final: 149 residues processed: 1868 average time/residue: 1.8920 time to fit residues: 4415.0638 Evaluate side-chains 1960 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1730 time to evaluate : 5.749 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 112 LYS Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 112 LYS Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 112 LYS Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 112 LYS Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 112 LYS Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 112 LYS Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 112 LYS Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 112 LYS Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 112 LYS Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 112 LYS Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 112 LYS Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 112 LYS Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 112 LYS Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 112 LYS Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 112 LYS Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 112 LYS Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 112 LYS Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 112 LYS Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 112 LYS Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain c residue 221 SER Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 112 LYS Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 112 LYS Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 112 LYS Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 112 LYS Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 112 LYS Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 112 LYS Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 112 LYS Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 112 LYS Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 0.6980 chunk 346 optimal weight: 0.2980 chunk 518 optimal weight: 7.9990 chunk 261 optimal weight: 0.9990 chunk 170 optimal weight: 4.9990 chunk 168 optimal weight: 0.7980 chunk 551 optimal weight: 0.3980 chunk 590 optimal weight: 2.9990 chunk 428 optimal weight: 9.9990 chunk 80 optimal weight: 3.9990 chunk 681 optimal weight: 0.8980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN H 196 GLN L 196 GLN N 196 GLN R 196 GLN V 196 GLN 6 196 GLN 8 196 GLN c 196 GLN o 196 GLN q 196 GLN w 196 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8426 moved from start: 0.2757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 70560 Z= 0.126 Angle : 0.389 6.150 95640 Z= 0.213 Chirality : 0.046 0.134 11220 Planarity : 0.003 0.033 12480 Dihedral : 4.537 84.308 10116 Min Nonbonded Distance : 2.599 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Rotamer: Outliers : 2.70 % Allowed : 16.62 % Favored : 80.67 % 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: 1.11 (0.09), residues: 9300 helix: 2.12 (0.08), residues: 4440 sheet: -1.90 (0.10), residues: 2280 loop : 1.15 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP w 125 HIS 0.002 0.000 HIS p 225 PHE 0.005 0.001 PHE N 186 TYR 0.006 0.001 TYR 5 114 ARG 0.003 0.000 ARG p 94 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1985 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1792 time to evaluate : 5.742 Fit side-chains REVERT: B 74 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7855 (ttm170) REVERT: B 112 LYS cc_start: 0.8525 (ttmt) cc_final: 0.8293 (tppt) REVERT: B 211 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7607 (mt-10) REVERT: B 218 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.8027 (tt0) REVERT: B 228 GLN cc_start: 0.6154 (OUTLIER) cc_final: 0.5635 (mt0) REVERT: C 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8033 (mm-30) REVERT: D 105 GLU cc_start: 0.8264 (mm-30) cc_final: 0.8028 (mm-30) REVERT: D 165 VAL cc_start: 0.8640 (t) cc_final: 0.8305 (t) REVERT: E 105 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7465 (mp0) REVERT: E 131 GLU cc_start: 0.8373 (mp0) cc_final: 0.7957 (mm-30) REVERT: E 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8123 (m110) REVERT: E 204 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.7979 (mmpt) REVERT: E 211 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7654 (mt-10) REVERT: F 105 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7807 (mp0) REVERT: F 131 GLU cc_start: 0.8190 (mp0) cc_final: 0.7900 (mp0) REVERT: F 219 MET cc_start: 0.8858 (mmm) cc_final: 0.8641 (mmp) REVERT: F 224 GLU cc_start: 0.7113 (OUTLIER) cc_final: 0.6838 (tp30) REVERT: G 74 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7854 (ttm170) REVERT: G 112 LYS cc_start: 0.8520 (ttmt) cc_final: 0.8292 (tppt) REVERT: G 211 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7574 (mt-10) REVERT: G 218 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.8031 (tt0) REVERT: G 228 GLN cc_start: 0.6154 (OUTLIER) cc_final: 0.5630 (mt0) REVERT: H 105 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7462 (mp0) REVERT: H 131 GLU cc_start: 0.8379 (mp0) cc_final: 0.7958 (mm-30) REVERT: H 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8119 (m110) REVERT: H 204 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.7984 (mmpt) REVERT: H 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7693 (mt-10) REVERT: I 74 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7916 (ttm170) REVERT: I 112 LYS cc_start: 0.8520 (ttmt) cc_final: 0.8295 (tppt) REVERT: I 211 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7553 (mt-10) REVERT: I 228 GLN cc_start: 0.6210 (OUTLIER) cc_final: 0.5684 (mt0) REVERT: J 105 GLU cc_start: 0.8260 (mm-30) cc_final: 0.8052 (mm-30) REVERT: K 105 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7812 (mp0) REVERT: K 131 GLU cc_start: 0.8194 (mp0) cc_final: 0.7891 (mp0) REVERT: K 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8668 (mmp) REVERT: K 224 GLU cc_start: 0.7079 (OUTLIER) cc_final: 0.6764 (tp30) REVERT: L 105 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7469 (mp0) REVERT: L 131 GLU cc_start: 0.8379 (mp0) cc_final: 0.7958 (mm-30) REVERT: L 167 ASN cc_start: 0.8475 (m-40) cc_final: 0.8113 (m110) REVERT: L 204 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.8031 (mmpt) REVERT: L 211 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7702 (mt-10) REVERT: M 105 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7811 (mp0) REVERT: M 131 GLU cc_start: 0.8132 (mp0) cc_final: 0.7932 (mp0) REVERT: M 219 MET cc_start: 0.8885 (mmm) cc_final: 0.8664 (mmp) REVERT: M 224 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6765 (tp30) REVERT: N 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7461 (mp0) REVERT: N 131 GLU cc_start: 0.8378 (mp0) cc_final: 0.7953 (mm-30) REVERT: N 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8123 (m110) REVERT: N 204 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8034 (mmpt) REVERT: N 211 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7672 (mt-10) REVERT: O 105 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7825 (mp0) REVERT: O 131 GLU cc_start: 0.8202 (mp0) cc_final: 0.7891 (mp0) REVERT: O 219 MET cc_start: 0.8889 (mmm) cc_final: 0.8659 (mmp) REVERT: O 224 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6766 (tp30) REVERT: P 74 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7851 (ttm170) REVERT: P 112 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8302 (tppt) REVERT: P 211 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7614 (mt-10) REVERT: P 218 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.8032 (tt0) REVERT: P 228 GLN cc_start: 0.6153 (OUTLIER) cc_final: 0.5630 (mt0) REVERT: Q 105 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7826 (mp0) REVERT: Q 131 GLU cc_start: 0.8203 (mp0) cc_final: 0.7892 (mp0) REVERT: Q 219 MET cc_start: 0.8887 (mmm) cc_final: 0.8656 (mmp) REVERT: Q 224 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6763 (tp30) REVERT: R 105 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7465 (mp0) REVERT: R 131 GLU cc_start: 0.8377 (mp0) cc_final: 0.7963 (mm-30) REVERT: R 167 ASN cc_start: 0.8475 (m-40) cc_final: 0.8086 (m110) REVERT: R 204 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.7973 (mmpt) REVERT: R 211 GLU cc_start: 0.8011 (mt-10) cc_final: 0.7672 (mt-10) REVERT: S 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8034 (mm-30) REVERT: T 105 GLU cc_start: 0.8258 (mm-30) cc_final: 0.8025 (mm-30) REVERT: T 165 VAL cc_start: 0.8640 (t) cc_final: 0.8307 (t) REVERT: U 105 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: U 131 GLU cc_start: 0.8192 (mp0) cc_final: 0.7891 (mp0) REVERT: U 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8666 (mmp) REVERT: U 224 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6759 (tp30) REVERT: V 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7458 (mp0) REVERT: V 131 GLU cc_start: 0.8381 (mp0) cc_final: 0.7960 (mm-30) REVERT: V 167 ASN cc_start: 0.8479 (m-40) cc_final: 0.8121 (m110) REVERT: V 204 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.7981 (mmpt) REVERT: V 211 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7671 (mt-10) REVERT: W 74 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7851 (ttm170) REVERT: W 112 LYS cc_start: 0.8534 (ttmt) cc_final: 0.8301 (tppt) REVERT: W 211 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7612 (mt-10) REVERT: W 218 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.8028 (tt0) REVERT: W 228 GLN cc_start: 0.6147 (OUTLIER) cc_final: 0.5623 (mt0) REVERT: X 74 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.7852 (ttm170) REVERT: X 112 LYS cc_start: 0.8516 (ttmt) cc_final: 0.8287 (tppt) REVERT: X 211 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7612 (mt-10) REVERT: X 218 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.8025 (tt0) REVERT: X 228 GLN cc_start: 0.6150 (OUTLIER) cc_final: 0.5629 (mt0) REVERT: Y 105 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8044 (mm-30) REVERT: 0 92 VAL cc_start: 0.9419 (OUTLIER) cc_final: 0.8998 (t) REVERT: 2 92 VAL cc_start: 0.9419 (OUTLIER) cc_final: 0.8996 (t) REVERT: 3 105 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7735 (mp0) REVERT: 3 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8660 (mmp) REVERT: 3 224 GLU cc_start: 0.7067 (OUTLIER) cc_final: 0.6758 (tp30) REVERT: 4 74 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7914 (ttm170) REVERT: 4 112 LYS cc_start: 0.8509 (ttmt) cc_final: 0.8287 (tppt) REVERT: 4 211 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7578 (mt-10) REVERT: 4 228 GLN cc_start: 0.6226 (OUTLIER) cc_final: 0.5698 (mt0) REVERT: 5 105 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8051 (mm-30) REVERT: 6 105 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7461 (mp0) REVERT: 6 131 GLU cc_start: 0.8368 (mp0) cc_final: 0.7900 (mm-30) REVERT: 6 167 ASN cc_start: 0.8485 (m-40) cc_final: 0.8123 (m110) REVERT: 6 204 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.7981 (mmpt) REVERT: 6 211 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7658 (mt-10) REVERT: 7 105 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7806 (mp0) REVERT: 7 131 GLU cc_start: 0.8119 (mp0) cc_final: 0.7912 (mp0) REVERT: 7 219 MET cc_start: 0.8850 (mmm) cc_final: 0.8632 (mmp) REVERT: 8 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7483 (mp0) REVERT: 8 131 GLU cc_start: 0.8371 (mp0) cc_final: 0.7944 (mm-30) REVERT: 8 167 ASN cc_start: 0.8483 (m-40) cc_final: 0.8120 (m110) REVERT: 8 204 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8041 (mmpt) REVERT: 8 211 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7678 (mt-10) REVERT: 9 105 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: 9 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8667 (mmp) REVERT: 9 224 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6763 (tp30) REVERT: a 105 GLU cc_start: 0.8245 (mm-30) cc_final: 0.8031 (mm-30) REVERT: b 74 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7916 (ttm170) REVERT: b 112 LYS cc_start: 0.8506 (ttmt) cc_final: 0.8283 (tppt) REVERT: b 211 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7571 (mt-10) REVERT: b 228 GLN cc_start: 0.6216 (OUTLIER) cc_final: 0.5687 (mt0) REVERT: c 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7484 (mp0) REVERT: c 131 GLU cc_start: 0.8365 (mp0) cc_final: 0.7866 (mm-30) REVERT: c 167 ASN cc_start: 0.8477 (m-40) cc_final: 0.8114 (m110) REVERT: c 204 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.8036 (mmpt) REVERT: c 211 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7668 (mt-10) REVERT: d 92 VAL cc_start: 0.9384 (OUTLIER) cc_final: 0.8965 (t) REVERT: e 92 VAL cc_start: 0.9405 (OUTLIER) cc_final: 0.8987 (t) REVERT: g 92 VAL cc_start: 0.9389 (OUTLIER) cc_final: 0.8965 (t) REVERT: h 74 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7916 (ttm170) REVERT: h 112 LYS cc_start: 0.8520 (ttmt) cc_final: 0.8291 (tppt) REVERT: h 211 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7614 (mt-10) REVERT: h 228 GLN cc_start: 0.6208 (OUTLIER) cc_final: 0.5686 (mt0) REVERT: i 105 GLU cc_start: 0.8260 (mm-30) cc_final: 0.8024 (mm-30) REVERT: i 165 VAL cc_start: 0.8640 (t) cc_final: 0.8311 (t) REVERT: j 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8039 (mm-30) REVERT: j 165 VAL cc_start: 0.8643 (t) cc_final: 0.8312 (t) REVERT: k 74 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7917 (ttm170) REVERT: k 112 LYS cc_start: 0.8508 (ttmt) cc_final: 0.8289 (tppt) REVERT: k 211 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7578 (mt-10) REVERT: k 228 GLN cc_start: 0.6215 (OUTLIER) cc_final: 0.5686 (mt0) REVERT: l 74 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7913 (ttm170) REVERT: l 112 LYS cc_start: 0.8530 (ttmt) cc_final: 0.8298 (tppt) REVERT: l 211 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7582 (mt-10) REVERT: l 228 GLN cc_start: 0.6217 (OUTLIER) cc_final: 0.5686 (mt0) REVERT: m 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8038 (mm-30) REVERT: m 165 VAL cc_start: 0.8643 (t) cc_final: 0.8320 (t) REVERT: n 92 VAL cc_start: 0.9405 (OUTLIER) cc_final: 0.8985 (t) REVERT: o 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7478 (mp0) REVERT: o 131 GLU cc_start: 0.8364 (mp0) cc_final: 0.7885 (mm-30) REVERT: o 167 ASN cc_start: 0.8472 (m-40) cc_final: 0.8113 (m110) REVERT: o 204 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.7992 (mmpt) REVERT: o 211 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7676 (mt-10) REVERT: p 105 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7790 (mp0) REVERT: p 131 GLU cc_start: 0.8223 (mp0) cc_final: 0.7950 (mp0) REVERT: p 219 MET cc_start: 0.8865 (mmm) cc_final: 0.8638 (mmp) REVERT: p 224 GLU cc_start: 0.7106 (OUTLIER) cc_final: 0.6834 (tp30) REVERT: q 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: q 131 GLU cc_start: 0.8374 (mp0) cc_final: 0.7895 (mm-30) REVERT: q 167 ASN cc_start: 0.8477 (m-40) cc_final: 0.8111 (m110) REVERT: q 204 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.8034 (mmpt) REVERT: q 211 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7674 (mt-10) REVERT: r 105 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7698 (mp0) REVERT: r 131 GLU cc_start: 0.8127 (mp0) cc_final: 0.7927 (mp0) REVERT: r 219 MET cc_start: 0.8859 (mmm) cc_final: 0.8637 (mmp) REVERT: r 224 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6838 (tp30) REVERT: t 92 VAL cc_start: 0.9407 (OUTLIER) cc_final: 0.8975 (t) REVERT: u 74 ARG cc_start: 0.8379 (OUTLIER) cc_final: 0.7919 (ttm170) REVERT: u 112 LYS cc_start: 0.8515 (ttmt) cc_final: 0.8289 (tppt) REVERT: u 211 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7550 (mt-10) REVERT: u 228 GLN cc_start: 0.6205 (OUTLIER) cc_final: 0.5668 (mt0) REVERT: v 105 GLU cc_start: 0.8248 (mm-30) cc_final: 0.8037 (mm-30) REVERT: v 165 VAL cc_start: 0.8623 (t) cc_final: 0.8301 (t) REVERT: w 105 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: w 131 GLU cc_start: 0.8368 (mp0) cc_final: 0.7896 (mm-30) REVERT: w 167 ASN cc_start: 0.8459 (m-40) cc_final: 0.8075 (m110) REVERT: w 204 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.7976 (mmpt) REVERT: w 211 GLU cc_start: 0.8019 (mt-10) cc_final: 0.7703 (mt-10) REVERT: x 131 GLU cc_start: 0.8120 (mp0) cc_final: 0.7915 (mp0) REVERT: x 219 MET cc_start: 0.8850 (mmm) cc_final: 0.8631 (mmp) outliers start: 193 outliers final: 81 residues processed: 1880 average time/residue: 1.7380 time to fit residues: 4110.1593 Evaluate side-chains 1863 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1701 time to evaluate : 5.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 204 LYS Chi-restraints excluded: chain E residue 221 SER Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 224 GLU Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 204 LYS Chi-restraints excluded: chain H residue 221 SER Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain L residue 204 LYS Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 204 LYS Chi-restraints excluded: chain N residue 221 SER Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain R residue 204 LYS Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 204 LYS Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 204 LYS Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 8 residue 204 LYS Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain c residue 204 LYS Chi-restraints excluded: chain c residue 221 SER Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain o residue 204 LYS Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain p residue 224 GLU Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain q residue 204 LYS Chi-restraints excluded: chain q residue 221 SER Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain r residue 224 GLU Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain w residue 204 LYS Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 10.0000 chunk 831 optimal weight: 7.9990 chunk 758 optimal weight: 10.0000 chunk 808 optimal weight: 8.9990 chunk 830 optimal weight: 2.9990 chunk 486 optimal weight: 0.9990 chunk 352 optimal weight: 9.9990 chunk 634 optimal weight: 0.0070 chunk 248 optimal weight: 10.0000 chunk 730 optimal weight: 8.9990 chunk 764 optimal weight: 6.9990 overall best weight: 3.8006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_failure.pdb'. Return code: -15 Dumping stderr: