Starting phenix.real_space_refine on Sun Jan 26 00:14:42 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.cif Found real_map, /net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.map" model { file = "/net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9jjh_61527/01_2025/9jjh_61527.cif" } resolution = 2.4 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= 0.007 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 300 5.16 5 C 50220 2.51 5 N 13080 2.21 5 O 14280 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 120 residue(s): 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 77880 Number of models: 1 Model: "" Number of chains: 1 Chain: "1" Number of atoms: 1298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1298 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 16, 'TRANS': 151} 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: 11.98, per 1000 atoms: 0.15 Number of scatterers: 77880 At special positions: 0 Unit cell: (198.69, 198.69, 198.69, 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 300 16.00 O 14280 8.00 N 13080 7.00 C 50220 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: 13.65 Conformation dependent library (CDL) restraints added in 7.7 seconds 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18360 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 180 sheets defined 13.1% alpha, 37.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.94 Creating SS restraints... Processing helix chain 'A' and resid 66 through 70 Processing helix chain 'A' and resid 96 through 99 Processing helix chain 'A' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL A 105 " --> pdb=" O PRO A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 153 Processing helix chain 'B' and resid 66 through 70 Processing helix chain 'B' and resid 96 through 99 Processing helix chain 'B' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL B 105 " --> pdb=" O PRO B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 149 through 153 Processing helix chain 'C' and resid 66 through 70 Processing helix chain 'C' and resid 96 through 99 Processing helix chain 'C' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL C 105 " --> pdb=" O PRO C 101 " (cutoff:3.500A) Processing helix chain 'C' and resid 149 through 153 Processing helix chain 'D' and resid 66 through 70 Processing helix chain 'D' and resid 96 through 99 Processing helix chain 'D' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL D 105 " --> pdb=" O PRO D 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 149 through 153 Processing helix chain 'E' and resid 66 through 70 Processing helix chain 'E' and resid 96 through 99 Processing helix chain 'E' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL E 105 " --> pdb=" O PRO E 101 " (cutoff:3.500A) Processing helix chain 'E' and resid 149 through 153 Processing helix chain 'F' and resid 66 through 70 Processing helix chain 'F' and resid 96 through 99 Processing helix chain 'F' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL F 105 " --> pdb=" O PRO F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 149 through 153 Processing helix chain 'G' and resid 66 through 70 Processing helix chain 'G' and resid 96 through 99 Processing helix chain 'G' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL G 105 " --> pdb=" O PRO G 101 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 153 Processing helix chain 'H' and resid 66 through 70 Processing helix chain 'H' and resid 96 through 99 Processing helix chain 'H' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL H 105 " --> pdb=" O PRO H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 149 through 153 Processing helix chain 'I' and resid 66 through 70 Processing helix chain 'I' and resid 96 through 99 Processing helix chain 'I' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL I 105 " --> pdb=" O PRO I 101 " (cutoff:3.500A) Processing helix chain 'I' and resid 149 through 153 Processing helix chain 'J' and resid 66 through 70 Processing helix chain 'J' and resid 96 through 99 Processing helix chain 'J' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL J 105 " --> pdb=" O PRO J 101 " (cutoff:3.500A) Processing helix chain 'J' and resid 149 through 153 Processing helix chain 'K' and resid 66 through 70 Processing helix chain 'K' and resid 96 through 99 Processing helix chain 'K' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL K 105 " --> pdb=" O PRO K 101 " (cutoff:3.500A) Processing helix chain 'K' and resid 149 through 153 Processing helix chain 'L' and resid 66 through 70 Processing helix chain 'L' and resid 96 through 99 Processing helix chain 'L' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL L 105 " --> pdb=" O PRO L 101 " (cutoff:3.500A) Processing helix chain 'L' and resid 149 through 153 Processing helix chain 'M' and resid 66 through 70 Processing helix chain 'M' and resid 96 through 99 Processing helix chain 'M' and resid 100 through 107 removed outlier: 3.803A pdb=" N VAL M 105 " --> pdb=" O PRO M 101 " (cutoff:3.500A) Processing helix chain 'M' and resid 149 through 153 Processing helix chain 'N' and resid 66 through 70 Processing helix chain 'N' and resid 96 through 99 Processing helix chain 'N' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL N 105 " --> pdb=" O PRO N 101 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 153 Processing helix chain 'O' and resid 66 through 70 Processing helix chain 'O' and resid 96 through 99 Processing helix chain 'O' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL O 105 " --> pdb=" O PRO O 101 " (cutoff:3.500A) Processing helix chain 'O' and resid 149 through 153 Processing helix chain 'P' and resid 66 through 70 Processing helix chain 'P' and resid 96 through 99 Processing helix chain 'P' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL P 105 " --> pdb=" O PRO P 101 " (cutoff:3.500A) Processing helix chain 'P' and resid 149 through 153 Processing helix chain 'Q' and resid 66 through 70 Processing helix chain 'Q' and resid 96 through 99 Processing helix chain 'Q' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL Q 105 " --> pdb=" O PRO Q 101 " (cutoff:3.500A) Processing helix chain 'Q' and resid 149 through 153 Processing helix chain 'R' and resid 66 through 70 Processing helix chain 'R' and resid 96 through 99 Processing helix chain 'R' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL R 105 " --> pdb=" O PRO R 101 " (cutoff:3.500A) Processing helix chain 'R' and resid 149 through 153 Processing helix chain 'S' and resid 66 through 70 Processing helix chain 'S' and resid 96 through 99 Processing helix chain 'S' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL S 105 " --> pdb=" O PRO S 101 " (cutoff:3.500A) Processing helix chain 'S' and resid 149 through 153 Processing helix chain 'T' and resid 66 through 70 Processing helix chain 'T' and resid 96 through 99 Processing helix chain 'T' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL T 105 " --> pdb=" O PRO T 101 " (cutoff:3.500A) Processing helix chain 'T' and resid 149 through 153 Processing helix chain 'U' and resid 66 through 70 Processing helix chain 'U' and resid 96 through 99 Processing helix chain 'U' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL U 105 " --> pdb=" O PRO U 101 " (cutoff:3.500A) Processing helix chain 'U' and resid 149 through 153 Processing helix chain 'V' and resid 66 through 70 Processing helix chain 'V' and resid 96 through 99 Processing helix chain 'V' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL V 105 " --> pdb=" O PRO V 101 " (cutoff:3.500A) Processing helix chain 'V' and resid 149 through 153 Processing helix chain 'W' and resid 66 through 70 Processing helix chain 'W' and resid 96 through 99 Processing helix chain 'W' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL W 105 " --> pdb=" O PRO W 101 " (cutoff:3.500A) Processing helix chain 'W' and resid 149 through 153 Processing helix chain 'X' and resid 66 through 70 Processing helix chain 'X' and resid 96 through 99 Processing helix chain 'X' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL X 105 " --> pdb=" O PRO X 101 " (cutoff:3.500A) Processing helix chain 'X' and resid 149 through 153 Processing helix chain 'Y' and resid 66 through 70 Processing helix chain 'Y' and resid 96 through 99 Processing helix chain 'Y' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL Y 105 " --> pdb=" O PRO Y 101 " (cutoff:3.500A) Processing helix chain 'Y' and resid 149 through 153 Processing helix chain 'Z' and resid 66 through 70 Processing helix chain 'Z' and resid 96 through 99 Processing helix chain 'Z' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL Z 105 " --> pdb=" O PRO Z 101 " (cutoff:3.500A) Processing helix chain 'Z' and resid 149 through 153 Processing helix chain '0' and resid 66 through 70 Processing helix chain '0' and resid 96 through 99 Processing helix chain '0' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL 0 105 " --> pdb=" O PRO 0 101 " (cutoff:3.500A) Processing helix chain '0' and resid 149 through 153 Processing helix chain '1' and resid 66 through 70 Processing helix chain '1' and resid 96 through 99 Processing helix chain '1' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 1 105 " --> pdb=" O PRO 1 101 " (cutoff:3.500A) Processing helix chain '1' and resid 149 through 153 Processing helix chain '2' and resid 66 through 70 Processing helix chain '2' and resid 96 through 99 Processing helix chain '2' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 2 105 " --> pdb=" O PRO 2 101 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 153 Processing helix chain '3' and resid 66 through 70 Processing helix chain '3' and resid 96 through 99 Processing helix chain '3' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL 3 105 " --> pdb=" O PRO 3 101 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 153 Processing helix chain '4' and resid 66 through 70 Processing helix chain '4' and resid 96 through 99 Processing helix chain '4' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 4 105 " --> pdb=" O PRO 4 101 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 153 Processing helix chain '5' and resid 66 through 70 Processing helix chain '5' and resid 96 through 99 Processing helix chain '5' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 5 105 " --> pdb=" O PRO 5 101 " (cutoff:3.500A) Processing helix chain '5' and resid 149 through 153 Processing helix chain '6' and resid 66 through 70 Processing helix chain '6' and resid 96 through 99 Processing helix chain '6' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 6 105 " --> pdb=" O PRO 6 101 " (cutoff:3.500A) Processing helix chain '6' and resid 149 through 153 Processing helix chain '7' and resid 66 through 70 Processing helix chain '7' and resid 96 through 99 Processing helix chain '7' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 7 105 " --> pdb=" O PRO 7 101 " (cutoff:3.500A) Processing helix chain '7' and resid 149 through 153 Processing helix chain '8' and resid 66 through 70 Processing helix chain '8' and resid 96 through 99 Processing helix chain '8' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 8 105 " --> pdb=" O PRO 8 101 " (cutoff:3.500A) Processing helix chain '8' and resid 149 through 153 Processing helix chain '9' and resid 66 through 70 Processing helix chain '9' and resid 96 through 99 Processing helix chain '9' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL 9 105 " --> pdb=" O PRO 9 101 " (cutoff:3.500A) Processing helix chain '9' and resid 149 through 153 Processing helix chain 'a' and resid 66 through 70 Processing helix chain 'a' and resid 96 through 99 Processing helix chain 'a' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL a 105 " --> pdb=" O PRO a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 153 Processing helix chain 'b' and resid 66 through 70 Processing helix chain 'b' and resid 96 through 99 Processing helix chain 'b' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL b 105 " --> pdb=" O PRO b 101 " (cutoff:3.500A) Processing helix chain 'b' and resid 149 through 153 Processing helix chain 'c' and resid 66 through 70 Processing helix chain 'c' and resid 96 through 99 Processing helix chain 'c' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL c 105 " --> pdb=" O PRO c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 149 through 153 Processing helix chain 'd' and resid 66 through 70 Processing helix chain 'd' and resid 96 through 99 Processing helix chain 'd' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL d 105 " --> pdb=" O PRO d 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 149 through 153 Processing helix chain 'e' and resid 66 through 70 Processing helix chain 'e' and resid 96 through 99 Processing helix chain 'e' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL e 105 " --> pdb=" O PRO e 101 " (cutoff:3.500A) Processing helix chain 'e' and resid 149 through 153 Processing helix chain 'f' and resid 66 through 70 Processing helix chain 'f' and resid 96 through 99 Processing helix chain 'f' and resid 100 through 107 removed outlier: 3.803A pdb=" N VAL f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 149 through 153 Processing helix chain 'g' and resid 66 through 70 Processing helix chain 'g' and resid 96 through 99 Processing helix chain 'g' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL g 105 " --> pdb=" O PRO g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 149 through 153 Processing helix chain 'h' and resid 66 through 70 Processing helix chain 'h' and resid 96 through 99 Processing helix chain 'h' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL h 105 " --> pdb=" O PRO h 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 149 through 153 Processing helix chain 'i' and resid 66 through 70 Processing helix chain 'i' and resid 96 through 99 Processing helix chain 'i' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL i 105 " --> pdb=" O PRO i 101 " (cutoff:3.500A) Processing helix chain 'i' and resid 149 through 153 Processing helix chain 'j' and resid 66 through 70 Processing helix chain 'j' and resid 96 through 99 Processing helix chain 'j' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL j 105 " --> pdb=" O PRO j 101 " (cutoff:3.500A) Processing helix chain 'j' and resid 149 through 153 Processing helix chain 'k' and resid 66 through 70 Processing helix chain 'k' and resid 96 through 99 Processing helix chain 'k' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL k 105 " --> pdb=" O PRO k 101 " (cutoff:3.500A) Processing helix chain 'k' and resid 149 through 153 Processing helix chain 'l' and resid 66 through 70 Processing helix chain 'l' and resid 96 through 99 Processing helix chain 'l' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL l 105 " --> pdb=" O PRO l 101 " (cutoff:3.500A) Processing helix chain 'l' and resid 149 through 153 Processing helix chain 'm' and resid 66 through 70 Processing helix chain 'm' and resid 96 through 99 Processing helix chain 'm' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL m 105 " --> pdb=" O PRO m 101 " (cutoff:3.500A) Processing helix chain 'm' and resid 149 through 153 Processing helix chain 'n' and resid 66 through 70 Processing helix chain 'n' and resid 96 through 99 Processing helix chain 'n' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL n 105 " --> pdb=" O PRO n 101 " (cutoff:3.500A) Processing helix chain 'n' and resid 149 through 153 Processing helix chain 'o' and resid 66 through 70 Processing helix chain 'o' and resid 96 through 99 Processing helix chain 'o' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL o 105 " --> pdb=" O PRO o 101 " (cutoff:3.500A) Processing helix chain 'o' and resid 149 through 153 Processing helix chain 'p' and resid 66 through 70 Processing helix chain 'p' and resid 96 through 99 Processing helix chain 'p' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL p 105 " --> pdb=" O PRO p 101 " (cutoff:3.500A) Processing helix chain 'p' and resid 149 through 153 Processing helix chain 'q' and resid 66 through 70 Processing helix chain 'q' and resid 96 through 99 Processing helix chain 'q' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL q 105 " --> pdb=" O PRO q 101 " (cutoff:3.500A) Processing helix chain 'q' and resid 149 through 153 Processing helix chain 'r' and resid 66 through 70 Processing helix chain 'r' and resid 96 through 99 Processing helix chain 'r' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL r 105 " --> pdb=" O PRO r 101 " (cutoff:3.500A) Processing helix chain 'r' and resid 149 through 153 Processing helix chain 's' and resid 66 through 70 Processing helix chain 's' and resid 96 through 99 Processing helix chain 's' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL s 105 " --> pdb=" O PRO s 101 " (cutoff:3.500A) Processing helix chain 's' and resid 149 through 153 Processing helix chain 't' and resid 66 through 70 Processing helix chain 't' and resid 96 through 99 Processing helix chain 't' and resid 100 through 107 removed outlier: 3.801A pdb=" N VAL t 105 " --> pdb=" O PRO t 101 " (cutoff:3.500A) Processing helix chain 't' and resid 149 through 153 Processing helix chain 'u' and resid 66 through 70 Processing helix chain 'u' and resid 96 through 99 Processing helix chain 'u' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL u 105 " --> pdb=" O PRO u 101 " (cutoff:3.500A) Processing helix chain 'u' and resid 149 through 153 Processing helix chain 'v' and resid 66 through 70 Processing helix chain 'v' and resid 96 through 99 Processing helix chain 'v' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL v 105 " --> pdb=" O PRO v 101 " (cutoff:3.500A) Processing helix chain 'v' and resid 149 through 153 Processing helix chain 'w' and resid 66 through 70 Processing helix chain 'w' and resid 96 through 99 Processing helix chain 'w' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL w 105 " --> pdb=" O PRO w 101 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 153 Processing helix chain 'x' and resid 66 through 70 Processing helix chain 'x' and resid 96 through 99 Processing helix chain 'x' and resid 100 through 107 removed outlier: 3.802A pdb=" N VAL x 105 " --> pdb=" O PRO x 101 " (cutoff:3.500A) Processing helix chain 'x' and resid 149 through 153 Processing sheet with id=1, first strand: chain 'A' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR A 74 " --> pdb=" O THR A 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR A 215 " --> pdb=" O TYR A 74 " (cutoff:3.500A) Processing sheet with id=2, first strand: chain 'A' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE A 89 " --> pdb=" O VAL A 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL A 194 " --> pdb=" O ILE A 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG A 132 " --> pdb=" O TYR A 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN A 197 " --> pdb=" O GLY A 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY A 130 " --> pdb=" O ASN A 197 " (cutoff:3.500A) Processing sheet with id=3, first strand: chain 'A' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR A 110 " --> pdb=" O ILE A 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE A 226 " --> pdb=" O TYR A 110 " (cutoff:3.500A) Processing sheet with id=4, first strand: chain 'B' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR B 74 " --> pdb=" O THR B 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR B 215 " --> pdb=" O TYR B 74 " (cutoff:3.500A) Processing sheet with id=5, first strand: chain 'B' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE B 89 " --> pdb=" O VAL B 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL B 194 " --> pdb=" O ILE B 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG B 132 " --> pdb=" O TYR B 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN B 197 " --> pdb=" O GLY B 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY B 130 " --> pdb=" O ASN B 197 " (cutoff:3.500A) Processing sheet with id=6, first strand: chain 'B' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR B 110 " --> pdb=" O ILE B 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE B 226 " --> pdb=" O TYR B 110 " (cutoff:3.500A) Processing sheet with id=7, first strand: chain 'C' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR C 74 " --> pdb=" O THR C 215 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N THR C 215 " --> pdb=" O TYR C 74 " (cutoff:3.500A) Processing sheet with id=8, first strand: chain 'C' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE C 89 " --> pdb=" O VAL C 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL C 194 " --> pdb=" O ILE C 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG C 132 " --> pdb=" O TYR C 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN C 197 " --> pdb=" O GLY C 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY C 130 " --> pdb=" O ASN C 197 " (cutoff:3.500A) Processing sheet with id=9, first strand: chain 'C' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR C 110 " --> pdb=" O ILE C 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE C 226 " --> pdb=" O TYR C 110 " (cutoff:3.500A) Processing sheet with id=10, first strand: chain 'D' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR D 74 " --> pdb=" O THR D 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR D 215 " --> pdb=" O TYR D 74 " (cutoff:3.500A) Processing sheet with id=11, first strand: chain 'D' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE D 89 " --> pdb=" O VAL D 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL D 194 " --> pdb=" O ILE D 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG D 132 " --> pdb=" O TYR D 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN D 197 " --> pdb=" O GLY D 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY D 130 " --> pdb=" O ASN D 197 " (cutoff:3.500A) Processing sheet with id=12, first strand: chain 'D' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR D 110 " --> pdb=" O ILE D 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE D 226 " --> pdb=" O TYR D 110 " (cutoff:3.500A) Processing sheet with id=13, first strand: chain 'E' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR E 74 " --> pdb=" O THR E 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR E 215 " --> pdb=" O TYR E 74 " (cutoff:3.500A) Processing sheet with id=14, first strand: chain 'E' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE E 89 " --> pdb=" O VAL E 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL E 194 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG E 132 " --> pdb=" O TYR E 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN E 197 " --> pdb=" O GLY E 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY E 130 " --> pdb=" O ASN E 197 " (cutoff:3.500A) Processing sheet with id=15, first strand: chain 'E' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR E 110 " --> pdb=" O ILE E 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE E 226 " --> pdb=" O TYR E 110 " (cutoff:3.500A) Processing sheet with id=16, first strand: chain 'F' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR F 74 " --> pdb=" O THR F 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR F 215 " --> pdb=" O TYR F 74 " (cutoff:3.500A) Processing sheet with id=17, first strand: chain 'F' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE F 89 " --> pdb=" O VAL F 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL F 194 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG F 132 " --> pdb=" O TYR F 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN F 197 " --> pdb=" O GLY F 130 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N GLY F 130 " --> pdb=" O ASN F 197 " (cutoff:3.500A) Processing sheet with id=18, first strand: chain 'F' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR F 110 " --> pdb=" O ILE F 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE F 226 " --> pdb=" O TYR F 110 " (cutoff:3.500A) Processing sheet with id=19, first strand: chain 'G' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR G 74 " --> pdb=" O THR G 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR G 215 " --> pdb=" O TYR G 74 " (cutoff:3.500A) Processing sheet with id=20, first strand: chain 'G' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE G 89 " --> pdb=" O VAL G 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL G 194 " --> pdb=" O ILE G 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG G 132 " --> pdb=" O TYR G 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN G 197 " --> pdb=" O GLY G 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY G 130 " --> pdb=" O ASN G 197 " (cutoff:3.500A) Processing sheet with id=21, first strand: chain 'G' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR G 110 " --> pdb=" O ILE G 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE G 226 " --> pdb=" O TYR G 110 " (cutoff:3.500A) Processing sheet with id=22, first strand: chain 'H' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR H 74 " --> pdb=" O THR H 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR H 215 " --> pdb=" O TYR H 74 " (cutoff:3.500A) Processing sheet with id=23, first strand: chain 'H' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE H 89 " --> pdb=" O VAL H 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL H 194 " --> pdb=" O ILE H 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG H 132 " --> pdb=" O TYR H 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN H 197 " --> pdb=" O GLY H 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY H 130 " --> pdb=" O ASN H 197 " (cutoff:3.500A) Processing sheet with id=24, first strand: chain 'H' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR H 110 " --> pdb=" O ILE H 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE H 226 " --> pdb=" O TYR H 110 " (cutoff:3.500A) Processing sheet with id=25, first strand: chain 'I' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR I 74 " --> pdb=" O THR I 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR I 215 " --> pdb=" O TYR I 74 " (cutoff:3.500A) Processing sheet with id=26, first strand: chain 'I' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE I 89 " --> pdb=" O VAL I 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL I 194 " --> pdb=" O ILE I 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG I 132 " --> pdb=" O TYR I 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN I 197 " --> pdb=" O GLY I 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY I 130 " --> pdb=" O ASN I 197 " (cutoff:3.500A) Processing sheet with id=27, first strand: chain 'I' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR I 110 " --> pdb=" O ILE I 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE I 226 " --> pdb=" O TYR I 110 " (cutoff:3.500A) Processing sheet with id=28, first strand: chain 'J' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR J 74 " --> pdb=" O THR J 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR J 215 " --> pdb=" O TYR J 74 " (cutoff:3.500A) Processing sheet with id=29, first strand: chain 'J' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE J 89 " --> pdb=" O VAL J 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL J 194 " --> pdb=" O ILE J 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG J 132 " --> pdb=" O TYR J 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN J 197 " --> pdb=" O GLY J 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY J 130 " --> pdb=" O ASN J 197 " (cutoff:3.500A) Processing sheet with id=30, first strand: chain 'J' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR J 110 " --> pdb=" O ILE J 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE J 226 " --> pdb=" O TYR J 110 " (cutoff:3.500A) Processing sheet with id=31, first strand: chain 'K' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR K 74 " --> pdb=" O THR K 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR K 215 " --> pdb=" O TYR K 74 " (cutoff:3.500A) Processing sheet with id=32, first strand: chain 'K' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE K 89 " --> pdb=" O VAL K 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL K 194 " --> pdb=" O ILE K 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG K 132 " --> pdb=" O TYR K 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN K 197 " --> pdb=" O GLY K 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY K 130 " --> pdb=" O ASN K 197 " (cutoff:3.500A) Processing sheet with id=33, first strand: chain 'K' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR K 110 " --> pdb=" O ILE K 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE K 226 " --> pdb=" O TYR K 110 " (cutoff:3.500A) Processing sheet with id=34, first strand: chain 'L' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR L 74 " --> pdb=" O THR L 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR L 215 " --> pdb=" O TYR L 74 " (cutoff:3.500A) Processing sheet with id=35, first strand: chain 'L' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE L 89 " --> pdb=" O VAL L 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL L 194 " --> pdb=" O ILE L 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG L 132 " --> pdb=" O TYR L 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN L 197 " --> pdb=" O GLY L 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY L 130 " --> pdb=" O ASN L 197 " (cutoff:3.500A) Processing sheet with id=36, first strand: chain 'L' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR L 110 " --> pdb=" O ILE L 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE L 226 " --> pdb=" O TYR L 110 " (cutoff:3.500A) Processing sheet with id=37, first strand: chain 'M' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR M 74 " --> pdb=" O THR M 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR M 215 " --> pdb=" O TYR M 74 " (cutoff:3.500A) Processing sheet with id=38, first strand: chain 'M' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE M 89 " --> pdb=" O VAL M 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL M 194 " --> pdb=" O ILE M 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG M 132 " --> pdb=" O TYR M 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN M 197 " --> pdb=" O GLY M 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY M 130 " --> pdb=" O ASN M 197 " (cutoff:3.500A) Processing sheet with id=39, first strand: chain 'M' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR M 110 " --> pdb=" O ILE M 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE M 226 " --> pdb=" O TYR M 110 " (cutoff:3.500A) Processing sheet with id=40, first strand: chain 'N' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR N 74 " --> pdb=" O THR N 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR N 215 " --> pdb=" O TYR N 74 " (cutoff:3.500A) Processing sheet with id=41, first strand: chain 'N' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE N 89 " --> pdb=" O VAL N 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL N 194 " --> pdb=" O ILE N 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG N 132 " --> pdb=" O TYR N 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN N 197 " --> pdb=" O GLY N 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY N 130 " --> pdb=" O ASN N 197 " (cutoff:3.500A) Processing sheet with id=42, first strand: chain 'N' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR N 110 " --> pdb=" O ILE N 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE N 226 " --> pdb=" O TYR N 110 " (cutoff:3.500A) Processing sheet with id=43, first strand: chain 'O' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR O 74 " --> pdb=" O THR O 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR O 215 " --> pdb=" O TYR O 74 " (cutoff:3.500A) Processing sheet with id=44, first strand: chain 'O' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE O 89 " --> pdb=" O VAL O 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL O 194 " --> pdb=" O ILE O 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG O 132 " --> pdb=" O TYR O 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN O 197 " --> pdb=" O GLY O 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY O 130 " --> pdb=" O ASN O 197 " (cutoff:3.500A) Processing sheet with id=45, first strand: chain 'O' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR O 110 " --> pdb=" O ILE O 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE O 226 " --> pdb=" O TYR O 110 " (cutoff:3.500A) Processing sheet with id=46, first strand: chain 'P' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR P 74 " --> pdb=" O THR P 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR P 215 " --> pdb=" O TYR P 74 " (cutoff:3.500A) Processing sheet with id=47, first strand: chain 'P' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE P 89 " --> pdb=" O VAL P 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL P 194 " --> pdb=" O ILE P 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG P 132 " --> pdb=" O TYR P 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN P 197 " --> pdb=" O GLY P 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY P 130 " --> pdb=" O ASN P 197 " (cutoff:3.500A) Processing sheet with id=48, first strand: chain 'P' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR P 110 " --> pdb=" O ILE P 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE P 226 " --> pdb=" O TYR P 110 " (cutoff:3.500A) Processing sheet with id=49, first strand: chain 'Q' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR Q 74 " --> pdb=" O THR Q 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR Q 215 " --> pdb=" O TYR Q 74 " (cutoff:3.500A) Processing sheet with id=50, first strand: chain 'Q' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE Q 89 " --> pdb=" O VAL Q 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL Q 194 " --> pdb=" O ILE Q 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG Q 132 " --> pdb=" O TYR Q 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN Q 197 " --> pdb=" O GLY Q 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY Q 130 " --> pdb=" O ASN Q 197 " (cutoff:3.500A) Processing sheet with id=51, first strand: chain 'Q' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR Q 110 " --> pdb=" O ILE Q 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE Q 226 " --> pdb=" O TYR Q 110 " (cutoff:3.500A) Processing sheet with id=52, first strand: chain 'R' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR R 74 " --> pdb=" O THR R 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR R 215 " --> pdb=" O TYR R 74 " (cutoff:3.500A) Processing sheet with id=53, first strand: chain 'R' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE R 89 " --> pdb=" O VAL R 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL R 194 " --> pdb=" O ILE R 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG R 132 " --> pdb=" O TYR R 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN R 197 " --> pdb=" O GLY R 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY R 130 " --> pdb=" O ASN R 197 " (cutoff:3.500A) Processing sheet with id=54, first strand: chain 'R' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR R 110 " --> pdb=" O ILE R 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE R 226 " --> pdb=" O TYR R 110 " (cutoff:3.500A) Processing sheet with id=55, first strand: chain 'S' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR S 74 " --> pdb=" O THR S 215 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N THR S 215 " --> pdb=" O TYR S 74 " (cutoff:3.500A) Processing sheet with id=56, first strand: chain 'S' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE S 89 " --> pdb=" O VAL S 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL S 194 " --> pdb=" O ILE S 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG S 132 " --> pdb=" O TYR S 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN S 197 " --> pdb=" O GLY S 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY S 130 " --> pdb=" O ASN S 197 " (cutoff:3.500A) Processing sheet with id=57, first strand: chain 'S' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR S 110 " --> pdb=" O ILE S 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE S 226 " --> pdb=" O TYR S 110 " (cutoff:3.500A) Processing sheet with id=58, first strand: chain 'T' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR T 74 " --> pdb=" O THR T 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR T 215 " --> pdb=" O TYR T 74 " (cutoff:3.500A) Processing sheet with id=59, first strand: chain 'T' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE T 89 " --> pdb=" O VAL T 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL T 194 " --> pdb=" O ILE T 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG T 132 " --> pdb=" O TYR T 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN T 197 " --> pdb=" O GLY T 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY T 130 " --> pdb=" O ASN T 197 " (cutoff:3.500A) Processing sheet with id=60, first strand: chain 'T' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR T 110 " --> pdb=" O ILE T 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE T 226 " --> pdb=" O TYR T 110 " (cutoff:3.500A) Processing sheet with id=61, first strand: chain 'U' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR U 74 " --> pdb=" O THR U 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR U 215 " --> pdb=" O TYR U 74 " (cutoff:3.500A) Processing sheet with id=62, first strand: chain 'U' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE U 89 " --> pdb=" O VAL U 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL U 194 " --> pdb=" O ILE U 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG U 132 " --> pdb=" O TYR U 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN U 197 " --> pdb=" O GLY U 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY U 130 " --> pdb=" O ASN U 197 " (cutoff:3.500A) Processing sheet with id=63, first strand: chain 'U' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR U 110 " --> pdb=" O ILE U 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE U 226 " --> pdb=" O TYR U 110 " (cutoff:3.500A) Processing sheet with id=64, first strand: chain 'V' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR V 74 " --> pdb=" O THR V 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR V 215 " --> pdb=" O TYR V 74 " (cutoff:3.500A) Processing sheet with id=65, first strand: chain 'V' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE V 89 " --> pdb=" O VAL V 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL V 194 " --> pdb=" O ILE V 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG V 132 " --> pdb=" O TYR V 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN V 197 " --> pdb=" O GLY V 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY V 130 " --> pdb=" O ASN V 197 " (cutoff:3.500A) Processing sheet with id=66, first strand: chain 'V' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR V 110 " --> pdb=" O ILE V 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE V 226 " --> pdb=" O TYR V 110 " (cutoff:3.500A) Processing sheet with id=67, first strand: chain 'W' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR W 74 " --> pdb=" O THR W 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR W 215 " --> pdb=" O TYR W 74 " (cutoff:3.500A) Processing sheet with id=68, first strand: chain 'W' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE W 89 " --> pdb=" O VAL W 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL W 194 " --> pdb=" O ILE W 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG W 132 " --> pdb=" O TYR W 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN W 197 " --> pdb=" O GLY W 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY W 130 " --> pdb=" O ASN W 197 " (cutoff:3.500A) Processing sheet with id=69, first strand: chain 'W' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR W 110 " --> pdb=" O ILE W 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE W 226 " --> pdb=" O TYR W 110 " (cutoff:3.500A) Processing sheet with id=70, first strand: chain 'X' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR X 74 " --> pdb=" O THR X 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR X 215 " --> pdb=" O TYR X 74 " (cutoff:3.500A) Processing sheet with id=71, first strand: chain 'X' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE X 89 " --> pdb=" O VAL X 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL X 194 " --> pdb=" O ILE X 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG X 132 " --> pdb=" O TYR X 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN X 197 " --> pdb=" O GLY X 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY X 130 " --> pdb=" O ASN X 197 " (cutoff:3.500A) Processing sheet with id=72, first strand: chain 'X' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR X 110 " --> pdb=" O ILE X 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE X 226 " --> pdb=" O TYR X 110 " (cutoff:3.500A) Processing sheet with id=73, first strand: chain 'Y' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR Y 74 " --> pdb=" O THR Y 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR Y 215 " --> pdb=" O TYR Y 74 " (cutoff:3.500A) Processing sheet with id=74, first strand: chain 'Y' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE Y 89 " --> pdb=" O VAL Y 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL Y 194 " --> pdb=" O ILE Y 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG Y 132 " --> pdb=" O TYR Y 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN Y 197 " --> pdb=" O GLY Y 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY Y 130 " --> pdb=" O ASN Y 197 " (cutoff:3.500A) Processing sheet with id=75, first strand: chain 'Y' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR Y 110 " --> pdb=" O ILE Y 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE Y 226 " --> pdb=" O TYR Y 110 " (cutoff:3.500A) Processing sheet with id=76, first strand: chain 'Z' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR Z 74 " --> pdb=" O THR Z 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR Z 215 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) Processing sheet with id=77, first strand: chain 'Z' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE Z 89 " --> pdb=" O VAL Z 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL Z 194 " --> pdb=" O ILE Z 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG Z 132 " --> pdb=" O TYR Z 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN Z 197 " --> pdb=" O GLY Z 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY Z 130 " --> pdb=" O ASN Z 197 " (cutoff:3.500A) Processing sheet with id=78, first strand: chain 'Z' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR Z 110 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE Z 226 " --> pdb=" O TYR Z 110 " (cutoff:3.500A) Processing sheet with id=79, first strand: chain '0' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR 0 74 " --> pdb=" O THR 0 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 0 215 " --> pdb=" O TYR 0 74 " (cutoff:3.500A) Processing sheet with id=80, first strand: chain '0' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 0 89 " --> pdb=" O VAL 0 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 0 194 " --> pdb=" O ILE 0 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG 0 132 " --> pdb=" O TYR 0 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN 0 197 " --> pdb=" O GLY 0 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY 0 130 " --> pdb=" O ASN 0 197 " (cutoff:3.500A) Processing sheet with id=81, first strand: chain '0' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 0 110 " --> pdb=" O ILE 0 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 0 226 " --> pdb=" O TYR 0 110 " (cutoff:3.500A) Processing sheet with id=82, first strand: chain '1' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR 1 74 " --> pdb=" O THR 1 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 1 215 " --> pdb=" O TYR 1 74 " (cutoff:3.500A) Processing sheet with id=83, first strand: chain '1' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 1 89 " --> pdb=" O VAL 1 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL 1 194 " --> pdb=" O ILE 1 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG 1 132 " --> pdb=" O TYR 1 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 1 197 " --> pdb=" O GLY 1 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY 1 130 " --> pdb=" O ASN 1 197 " (cutoff:3.500A) Processing sheet with id=84, first strand: chain '1' and resid 179 through 180 removed outlier: 6.317A pdb=" N TYR 1 110 " --> pdb=" O ILE 1 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 1 226 " --> pdb=" O TYR 1 110 " (cutoff:3.500A) Processing sheet with id=85, first strand: chain '2' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 2 74 " --> pdb=" O THR 2 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 2 215 " --> pdb=" O TYR 2 74 " (cutoff:3.500A) Processing sheet with id=86, first strand: chain '2' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE 2 89 " --> pdb=" O VAL 2 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL 2 194 " --> pdb=" O ILE 2 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG 2 132 " --> pdb=" O TYR 2 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 2 197 " --> pdb=" O GLY 2 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY 2 130 " --> pdb=" O ASN 2 197 " (cutoff:3.500A) Processing sheet with id=87, first strand: chain '2' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 2 110 " --> pdb=" O ILE 2 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 2 226 " --> pdb=" O TYR 2 110 " (cutoff:3.500A) Processing sheet with id=88, first strand: chain '3' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 3 74 " --> pdb=" O THR 3 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 3 215 " --> pdb=" O TYR 3 74 " (cutoff:3.500A) Processing sheet with id=89, first strand: chain '3' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 3 89 " --> pdb=" O VAL 3 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 3 194 " --> pdb=" O ILE 3 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG 3 132 " --> pdb=" O TYR 3 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN 3 197 " --> pdb=" O GLY 3 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY 3 130 " --> pdb=" O ASN 3 197 " (cutoff:3.500A) Processing sheet with id=90, first strand: chain '3' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR 3 110 " --> pdb=" O ILE 3 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 3 226 " --> pdb=" O TYR 3 110 " (cutoff:3.500A) Processing sheet with id=91, first strand: chain '4' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 4 74 " --> pdb=" O THR 4 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 4 215 " --> pdb=" O TYR 4 74 " (cutoff:3.500A) Processing sheet with id=92, first strand: chain '4' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 4 89 " --> pdb=" O VAL 4 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL 4 194 " --> pdb=" O ILE 4 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG 4 132 " --> pdb=" O TYR 4 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 4 197 " --> pdb=" O GLY 4 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY 4 130 " --> pdb=" O ASN 4 197 " (cutoff:3.500A) Processing sheet with id=93, first strand: chain '4' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 4 110 " --> pdb=" O ILE 4 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 4 226 " --> pdb=" O TYR 4 110 " (cutoff:3.500A) Processing sheet with id=94, first strand: chain '5' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 5 74 " --> pdb=" O THR 5 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 5 215 " --> pdb=" O TYR 5 74 " (cutoff:3.500A) Processing sheet with id=95, first strand: chain '5' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 5 89 " --> pdb=" O VAL 5 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 5 194 " --> pdb=" O ILE 5 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG 5 132 " --> pdb=" O TYR 5 195 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N ASN 5 197 " --> pdb=" O GLY 5 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY 5 130 " --> pdb=" O ASN 5 197 " (cutoff:3.500A) Processing sheet with id=96, first strand: chain '5' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 5 110 " --> pdb=" O ILE 5 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 5 226 " --> pdb=" O TYR 5 110 " (cutoff:3.500A) Processing sheet with id=97, first strand: chain '6' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 6 74 " --> pdb=" O THR 6 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 6 215 " --> pdb=" O TYR 6 74 " (cutoff:3.500A) Processing sheet with id=98, first strand: chain '6' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 6 89 " --> pdb=" O VAL 6 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 6 194 " --> pdb=" O ILE 6 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG 6 132 " --> pdb=" O TYR 6 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 6 197 " --> pdb=" O GLY 6 130 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N GLY 6 130 " --> pdb=" O ASN 6 197 " (cutoff:3.500A) Processing sheet with id=99, first strand: chain '6' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR 6 110 " --> pdb=" O ILE 6 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE 6 226 " --> pdb=" O TYR 6 110 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain '7' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 7 74 " --> pdb=" O THR 7 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 7 215 " --> pdb=" O TYR 7 74 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain '7' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE 7 89 " --> pdb=" O VAL 7 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 7 194 " --> pdb=" O ILE 7 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG 7 132 " --> pdb=" O TYR 7 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 7 197 " --> pdb=" O GLY 7 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY 7 130 " --> pdb=" O ASN 7 197 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain '7' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR 7 110 " --> pdb=" O ILE 7 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE 7 226 " --> pdb=" O TYR 7 110 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain '8' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR 8 74 " --> pdb=" O THR 8 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 8 215 " --> pdb=" O TYR 8 74 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain '8' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE 8 89 " --> pdb=" O VAL 8 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL 8 194 " --> pdb=" O ILE 8 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG 8 132 " --> pdb=" O TYR 8 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 8 197 " --> pdb=" O GLY 8 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY 8 130 " --> pdb=" O ASN 8 197 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '8' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 8 110 " --> pdb=" O ILE 8 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 8 226 " --> pdb=" O TYR 8 110 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '9' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR 9 74 " --> pdb=" O THR 9 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR 9 215 " --> pdb=" O TYR 9 74 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '9' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE 9 89 " --> pdb=" O VAL 9 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL 9 194 " --> pdb=" O ILE 9 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG 9 132 " --> pdb=" O TYR 9 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN 9 197 " --> pdb=" O GLY 9 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY 9 130 " --> pdb=" O ASN 9 197 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '9' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR 9 110 " --> pdb=" O ILE 9 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE 9 226 " --> pdb=" O TYR 9 110 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'a' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR a 74 " --> pdb=" O THR a 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR a 215 " --> pdb=" O TYR a 74 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'a' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE a 89 " --> pdb=" O VAL a 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL a 194 " --> pdb=" O ILE a 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG a 132 " --> pdb=" O TYR a 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN a 197 " --> pdb=" O GLY a 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY a 130 " --> pdb=" O ASN a 197 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'a' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR a 110 " --> pdb=" O ILE a 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE a 226 " --> pdb=" O TYR a 110 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'b' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR b 74 " --> pdb=" O THR b 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR b 215 " --> pdb=" O TYR b 74 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'b' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE b 89 " --> pdb=" O VAL b 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL b 194 " --> pdb=" O ILE b 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG b 132 " --> pdb=" O TYR b 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN b 197 " --> pdb=" O GLY b 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY b 130 " --> pdb=" O ASN b 197 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'b' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR b 110 " --> pdb=" O ILE b 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE b 226 " --> pdb=" O TYR b 110 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'c' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR c 74 " --> pdb=" O THR c 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR c 215 " --> pdb=" O TYR c 74 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'c' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE c 89 " --> pdb=" O VAL c 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL c 194 " --> pdb=" O ILE c 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG c 132 " --> pdb=" O TYR c 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN c 197 " --> pdb=" O GLY c 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY c 130 " --> pdb=" O ASN c 197 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'c' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR c 110 " --> pdb=" O ILE c 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE c 226 " --> pdb=" O TYR c 110 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'd' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR d 74 " --> pdb=" O THR d 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR d 215 " --> pdb=" O TYR d 74 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'd' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE d 89 " --> pdb=" O VAL d 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL d 194 " --> pdb=" O ILE d 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG d 132 " --> pdb=" O TYR d 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN d 197 " --> pdb=" O GLY d 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY d 130 " --> pdb=" O ASN d 197 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'd' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR d 110 " --> pdb=" O ILE d 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE d 226 " --> pdb=" O TYR d 110 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'e' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR e 74 " --> pdb=" O THR e 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR e 215 " --> pdb=" O TYR e 74 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'e' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE e 89 " --> pdb=" O VAL e 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL e 194 " --> pdb=" O ILE e 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG e 132 " --> pdb=" O TYR e 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN e 197 " --> pdb=" O GLY e 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY e 130 " --> pdb=" O ASN e 197 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'e' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR e 110 " --> pdb=" O ILE e 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE e 226 " --> pdb=" O TYR e 110 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'f' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR f 74 " --> pdb=" O THR f 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR f 215 " --> pdb=" O TYR f 74 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'f' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE f 89 " --> pdb=" O VAL f 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL f 194 " --> pdb=" O ILE f 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG f 132 " --> pdb=" O TYR f 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN f 197 " --> pdb=" O GLY f 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY f 130 " --> pdb=" O ASN f 197 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'f' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR f 110 " --> pdb=" O ILE f 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE f 226 " --> pdb=" O TYR f 110 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'g' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR g 74 " --> pdb=" O THR g 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR g 215 " --> pdb=" O TYR g 74 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'g' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE g 89 " --> pdb=" O VAL g 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL g 194 " --> pdb=" O ILE g 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG g 132 " --> pdb=" O TYR g 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN g 197 " --> pdb=" O GLY g 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY g 130 " --> pdb=" O ASN g 197 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'g' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR g 110 " --> pdb=" O ILE g 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE g 226 " --> pdb=" O TYR g 110 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'h' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR h 74 " --> pdb=" O THR h 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR h 215 " --> pdb=" O TYR h 74 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'h' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE h 89 " --> pdb=" O VAL h 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL h 194 " --> pdb=" O ILE h 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG h 132 " --> pdb=" O TYR h 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN h 197 " --> pdb=" O GLY h 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY h 130 " --> pdb=" O ASN h 197 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'h' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR h 110 " --> pdb=" O ILE h 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE h 226 " --> pdb=" O TYR h 110 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'i' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR i 74 " --> pdb=" O THR i 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR i 215 " --> pdb=" O TYR i 74 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'i' and resid 89 through 94 removed outlier: 6.880A pdb=" N ILE i 89 " --> pdb=" O VAL i 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL i 194 " --> pdb=" O ILE i 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG i 132 " --> pdb=" O TYR i 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN i 197 " --> pdb=" O GLY i 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY i 130 " --> pdb=" O ASN i 197 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'i' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR i 110 " --> pdb=" O ILE i 226 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE i 226 " --> pdb=" O TYR i 110 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'j' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR j 74 " --> pdb=" O THR j 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR j 215 " --> pdb=" O TYR j 74 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'j' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE j 89 " --> pdb=" O VAL j 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL j 194 " --> pdb=" O ILE j 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG j 132 " --> pdb=" O TYR j 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN j 197 " --> pdb=" O GLY j 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY j 130 " --> pdb=" O ASN j 197 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'j' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR j 110 " --> pdb=" O ILE j 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE j 226 " --> pdb=" O TYR j 110 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'k' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR k 74 " --> pdb=" O THR k 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR k 215 " --> pdb=" O TYR k 74 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'k' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE k 89 " --> pdb=" O VAL k 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL k 194 " --> pdb=" O ILE k 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG k 132 " --> pdb=" O TYR k 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN k 197 " --> pdb=" O GLY k 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY k 130 " --> pdb=" O ASN k 197 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'k' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR k 110 " --> pdb=" O ILE k 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE k 226 " --> pdb=" O TYR k 110 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'l' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR l 74 " --> pdb=" O THR l 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR l 215 " --> pdb=" O TYR l 74 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'l' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE l 89 " --> pdb=" O VAL l 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL l 194 " --> pdb=" O ILE l 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG l 132 " --> pdb=" O TYR l 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN l 197 " --> pdb=" O GLY l 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY l 130 " --> pdb=" O ASN l 197 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'l' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR l 110 " --> pdb=" O ILE l 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE l 226 " --> pdb=" O TYR l 110 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'm' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR m 74 " --> pdb=" O THR m 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR m 215 " --> pdb=" O TYR m 74 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'm' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE m 89 " --> pdb=" O VAL m 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL m 194 " --> pdb=" O ILE m 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG m 132 " --> pdb=" O TYR m 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN m 197 " --> pdb=" O GLY m 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY m 130 " --> pdb=" O ASN m 197 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'm' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR m 110 " --> pdb=" O ILE m 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE m 226 " --> pdb=" O TYR m 110 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'n' and resid 73 through 81 removed outlier: 5.690A pdb=" N TYR n 74 " --> pdb=" O THR n 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR n 215 " --> pdb=" O TYR n 74 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'n' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE n 89 " --> pdb=" O VAL n 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL n 194 " --> pdb=" O ILE n 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG n 132 " --> pdb=" O TYR n 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN n 197 " --> pdb=" O GLY n 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY n 130 " --> pdb=" O ASN n 197 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'n' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR n 110 " --> pdb=" O ILE n 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE n 226 " --> pdb=" O TYR n 110 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'o' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR o 74 " --> pdb=" O THR o 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR o 215 " --> pdb=" O TYR o 74 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'o' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE o 89 " --> pdb=" O VAL o 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL o 194 " --> pdb=" O ILE o 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG o 132 " --> pdb=" O TYR o 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN o 197 " --> pdb=" O GLY o 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY o 130 " --> pdb=" O ASN o 197 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'o' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR o 110 " --> pdb=" O ILE o 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE o 226 " --> pdb=" O TYR o 110 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'p' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR p 74 " --> pdb=" O THR p 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR p 215 " --> pdb=" O TYR p 74 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'p' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE p 89 " --> pdb=" O VAL p 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL p 194 " --> pdb=" O ILE p 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG p 132 " --> pdb=" O TYR p 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN p 197 " --> pdb=" O GLY p 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY p 130 " --> pdb=" O ASN p 197 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'p' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR p 110 " --> pdb=" O ILE p 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE p 226 " --> pdb=" O TYR p 110 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'q' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR q 74 " --> pdb=" O THR q 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR q 215 " --> pdb=" O TYR q 74 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'q' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE q 89 " --> pdb=" O VAL q 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL q 194 " --> pdb=" O ILE q 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG q 132 " --> pdb=" O TYR q 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN q 197 " --> pdb=" O GLY q 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY q 130 " --> pdb=" O ASN q 197 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'q' and resid 179 through 180 removed outlier: 6.317A pdb=" N TYR q 110 " --> pdb=" O ILE q 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE q 226 " --> pdb=" O TYR q 110 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'r' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR r 74 " --> pdb=" O THR r 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR r 215 " --> pdb=" O TYR r 74 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'r' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE r 89 " --> pdb=" O VAL r 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL r 194 " --> pdb=" O ILE r 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG r 132 " --> pdb=" O TYR r 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN r 197 " --> pdb=" O GLY r 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY r 130 " --> pdb=" O ASN r 197 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'r' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR r 110 " --> pdb=" O ILE r 226 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE r 226 " --> pdb=" O TYR r 110 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 's' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR s 74 " --> pdb=" O THR s 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR s 215 " --> pdb=" O TYR s 74 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 's' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE s 89 " --> pdb=" O VAL s 194 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL s 194 " --> pdb=" O ILE s 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG s 132 " --> pdb=" O TYR s 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN s 197 " --> pdb=" O GLY s 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY s 130 " --> pdb=" O ASN s 197 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 's' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR s 110 " --> pdb=" O ILE s 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE s 226 " --> pdb=" O TYR s 110 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 't' and resid 73 through 81 removed outlier: 5.692A pdb=" N TYR t 74 " --> pdb=" O THR t 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR t 215 " --> pdb=" O TYR t 74 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 't' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE t 89 " --> pdb=" O VAL t 194 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL t 194 " --> pdb=" O ILE t 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG t 132 " --> pdb=" O TYR t 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN t 197 " --> pdb=" O GLY t 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY t 130 " --> pdb=" O ASN t 197 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 't' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR t 110 " --> pdb=" O ILE t 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE t 226 " --> pdb=" O TYR t 110 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'u' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR u 74 " --> pdb=" O THR u 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR u 215 " --> pdb=" O TYR u 74 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'u' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE u 89 " --> pdb=" O VAL u 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL u 194 " --> pdb=" O ILE u 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG u 132 " --> pdb=" O TYR u 195 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N ASN u 197 " --> pdb=" O GLY u 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY u 130 " --> pdb=" O ASN u 197 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'u' and resid 179 through 180 removed outlier: 6.319A pdb=" N TYR u 110 " --> pdb=" O ILE u 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE u 226 " --> pdb=" O TYR u 110 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'v' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR v 74 " --> pdb=" O THR v 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR v 215 " --> pdb=" O TYR v 74 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'v' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE v 89 " --> pdb=" O VAL v 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL v 194 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG v 132 " --> pdb=" O TYR v 195 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ASN v 197 " --> pdb=" O GLY v 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY v 130 " --> pdb=" O ASN v 197 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'v' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR v 110 " --> pdb=" O ILE v 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE v 226 " --> pdb=" O TYR v 110 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'w' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR w 74 " --> pdb=" O THR w 215 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR w 215 " --> pdb=" O TYR w 74 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'w' and resid 89 through 94 removed outlier: 6.879A pdb=" N ILE w 89 " --> pdb=" O VAL w 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL w 194 " --> pdb=" O ILE w 89 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ARG w 132 " --> pdb=" O TYR w 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN w 197 " --> pdb=" O GLY w 130 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLY w 130 " --> pdb=" O ASN w 197 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'w' and resid 179 through 180 removed outlier: 6.318A pdb=" N TYR w 110 " --> pdb=" O ILE w 226 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE w 226 " --> pdb=" O TYR w 110 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'x' and resid 73 through 81 removed outlier: 5.691A pdb=" N TYR x 74 " --> pdb=" O THR x 215 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR x 215 " --> pdb=" O TYR x 74 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'x' and resid 89 through 94 removed outlier: 6.878A pdb=" N ILE x 89 " --> pdb=" O VAL x 194 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL x 194 " --> pdb=" O ILE x 89 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ARG x 132 " --> pdb=" O TYR x 195 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN x 197 " --> pdb=" O GLY x 130 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLY x 130 " --> pdb=" O ASN x 197 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'x' and resid 179 through 180 removed outlier: 6.317A pdb=" N TYR x 110 " --> pdb=" O ILE x 226 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE x 226 " --> pdb=" O TYR x 110 " (cutoff:3.500A) 2820 hydrogen bonds defined for protein. 6660 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: 46.42 Time building geometry restraints manager: 16.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 25260 1.34 - 1.46: 16635 1.46 - 1.57: 37785 1.57 - 1.69: 0 1.69 - 1.81: 600 Bond restraints: 80280 Sorted by residual: bond pdb=" C SER u 81 " pdb=" N VAL u 82 " ideal model delta sigma weight residual 1.335 1.321 0.014 1.15e-02 7.56e+03 1.39e+00 bond pdb=" C SER 5 81 " pdb=" N VAL 5 82 " ideal model delta sigma weight residual 1.335 1.321 0.014 1.15e-02 7.56e+03 1.39e+00 bond pdb=" C SER X 81 " pdb=" N VAL X 82 " ideal model delta sigma weight residual 1.335 1.321 0.013 1.15e-02 7.56e+03 1.32e+00 bond pdb=" C SER n 81 " pdb=" N VAL n 82 " ideal model delta sigma weight residual 1.335 1.321 0.013 1.15e-02 7.56e+03 1.30e+00 bond pdb=" C SER N 81 " pdb=" N VAL N 82 " ideal model delta sigma weight residual 1.335 1.321 0.013 1.15e-02 7.56e+03 1.30e+00 ... (remaining 80275 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.97: 103330 0.97 - 1.94: 4988 1.94 - 2.91: 1196 2.91 - 3.89: 526 3.89 - 4.86: 60 Bond angle restraints: 110100 Sorted by residual: angle pdb=" N MET 0 225 " pdb=" CA MET 0 225 " pdb=" C MET 0 225 " ideal model delta sigma weight residual 110.91 113.71 -2.80 1.17e+00 7.31e-01 5.73e+00 angle pdb=" N MET K 225 " pdb=" CA MET K 225 " pdb=" C MET K 225 " ideal model delta sigma weight residual 110.91 113.71 -2.80 1.17e+00 7.31e-01 5.71e+00 angle pdb=" N MET L 225 " pdb=" CA MET L 225 " pdb=" C MET L 225 " ideal model delta sigma weight residual 110.91 113.70 -2.79 1.17e+00 7.31e-01 5.70e+00 angle pdb=" N MET D 225 " pdb=" CA MET D 225 " pdb=" C MET D 225 " ideal model delta sigma weight residual 110.91 113.69 -2.78 1.17e+00 7.31e-01 5.67e+00 angle pdb=" N MET H 225 " pdb=" CA MET H 225 " pdb=" C MET H 225 " ideal model delta sigma weight residual 110.91 113.69 -2.78 1.17e+00 7.31e-01 5.67e+00 ... (remaining 110095 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.95: 43260 16.95 - 33.90: 2400 33.90 - 50.84: 780 50.84 - 67.79: 300 67.79 - 84.74: 120 Dihedral angle restraints: 46860 sinusoidal: 18120 harmonic: 28740 Sorted by residual: dihedral pdb=" CA GLN 0 152 " pdb=" C GLN 0 152 " pdb=" N PHE 0 153 " pdb=" CA PHE 0 153 " ideal model delta harmonic sigma weight residual 180.00 163.63 16.37 0 5.00e+00 4.00e-02 1.07e+01 dihedral pdb=" CA GLN v 152 " pdb=" C GLN v 152 " pdb=" N PHE v 153 " pdb=" CA PHE v 153 " ideal model delta harmonic sigma weight residual 180.00 163.65 16.35 0 5.00e+00 4.00e-02 1.07e+01 dihedral pdb=" CA GLN 6 152 " pdb=" C GLN 6 152 " pdb=" N PHE 6 153 " pdb=" CA PHE 6 153 " ideal model delta harmonic sigma weight residual 180.00 163.66 16.34 0 5.00e+00 4.00e-02 1.07e+01 ... (remaining 46857 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 6037 0.026 - 0.052: 3268 0.052 - 0.078: 1128 0.078 - 0.104: 1115 0.104 - 0.130: 692 Chirality restraints: 12240 Sorted by residual: chirality pdb=" CA ILE f 122 " pdb=" N ILE f 122 " pdb=" C ILE f 122 " pdb=" CB ILE f 122 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.22e-01 chirality pdb=" CA ILE b 122 " pdb=" N ILE b 122 " pdb=" C ILE b 122 " pdb=" CB ILE b 122 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.18e-01 chirality pdb=" CA VAL B 187 " pdb=" N VAL B 187 " pdb=" C VAL B 187 " pdb=" CB VAL B 187 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.18e-01 ... (remaining 12237 not shown) Planarity restraints: 14460 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG E 174 " -0.018 5.00e-02 4.00e+02 2.70e-02 1.16e+00 pdb=" N PRO E 175 " 0.047 5.00e-02 4.00e+02 pdb=" CA PRO E 175 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO E 175 " -0.015 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG R 174 " -0.018 5.00e-02 4.00e+02 2.70e-02 1.16e+00 pdb=" N PRO R 175 " 0.047 5.00e-02 4.00e+02 pdb=" CA PRO R 175 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO R 175 " -0.015 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG q 174 " -0.018 5.00e-02 4.00e+02 2.69e-02 1.16e+00 pdb=" N PRO q 175 " 0.047 5.00e-02 4.00e+02 pdb=" CA PRO q 175 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO q 175 " -0.015 5.00e-02 4.00e+02 ... (remaining 14457 not shown) Histogram of nonbonded interaction distances: 1.14 - 1.89: 98 1.89 - 2.64: 502 2.64 - 3.40: 92924 3.40 - 4.15: 185259 4.15 - 4.90: 342403 Nonbonded interactions: 621186 Sorted by model distance: nonbonded pdb=" CE2 PHE h 202 " pdb=" CE1 PHE l 202 " model vdw 1.138 3.640 nonbonded pdb=" CE1 PHE O 202 " pdb=" CE2 PHE S 202 " model vdw 1.149 3.640 nonbonded pdb=" CE1 PHE K 202 " pdb=" CE2 PHE L 202 " model vdw 1.150 3.640 nonbonded pdb=" CE1 PHE p 202 " pdb=" CE2 PHE q 202 " model vdw 1.151 3.640 nonbonded pdb=" CE1 PHE a 202 " pdb=" CE2 PHE b 202 " model vdw 1.151 3.640 ... (remaining 621181 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: 0.55 Found NCS groups: ncs_group { reference = chain '1' selection = chain '0' selection = chain '3' selection = chain '2' selection = chain '5' selection = chain '4' selection = chain '7' selection = chain '6' selection = chain '9' selection = chain '8' selection = chain 'A' selection = chain 'C' selection = chain 'B' selection = chain 'E' selection = chain 'D' selection = chain 'G' selection = chain 'F' selection = chain 'I' selection = chain 'H' selection = chain 'K' selection = chain 'J' selection = chain 'M' selection = chain 'L' selection = chain 'O' selection = chain 'N' selection = chain 'Q' selection = chain 'P' selection = chain 'S' selection = chain 'R' selection = chain 'U' selection = chain 'T' selection = chain 'W' selection = chain 'V' selection = chain 'Y' selection = chain 'X' selection = chain 'Z' selection = chain 'a' selection = chain 'c' selection = chain 'b' selection = chain 'e' selection = chain 'd' selection = chain 'g' selection = chain 'f' selection = chain 'i' selection = chain 'h' selection = chain 'k' selection = chain 'j' selection = chain 'm' selection = chain 'l' selection = chain 'o' selection = chain 'n' selection = chain 'q' selection = chain 'p' selection = chain 's' selection = chain 'r' selection = chain 'u' selection = chain 't' selection = chain 'w' selection = chain 'v' 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: 3.710 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 2.270 Check model and map are aligned: 0.440 Set scattering table: 0.540 Process input model: 130.550 Find NCS groups from input model: 1.320 Set up NCS constraints: 0.990 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 151.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 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 : 0.002 0.021 80280 Z= 0.141 Angle : 0.546 4.858 110100 Z= 0.297 Chirality : 0.049 0.130 12240 Planarity : 0.004 0.027 14460 Dihedral : 14.022 84.740 28500 Min Nonbonded Distance : 1.138 Molprobity Statistics. All-atom Clashscore : 3.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.20 % Favored : 98.80 % Rotamer: Outliers : 0.00 % Allowed : 10.56 % Favored : 89.44 % 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: -0.05 (0.08), residues: 9960 helix: -3.18 (0.13), residues: 360 sheet: 0.36 (0.08), residues: 3660 loop : 0.02 (0.07), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP g 68 HIS 0.002 0.001 HIS s 155 PHE 0.010 0.001 PHE S 223 TYR 0.005 0.001 TYR o 195 ARG 0.002 0.000 ARG h 161 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2068 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 2068 time to evaluate : 6.577 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 109 MET cc_start: 0.8660 (ptm) cc_final: 0.8359 (ptm) REVERT: D 170 MET cc_start: 0.9110 (ttp) cc_final: 0.8480 (ttp) REVERT: E 214 GLU cc_start: 0.8560 (mt-10) cc_final: 0.8350 (mt-10) REVERT: H 170 MET cc_start: 0.9111 (ttp) cc_final: 0.8532 (ttp) REVERT: I 76 ASP cc_start: 0.8461 (t0) cc_final: 0.8256 (t70) REVERT: I 118 GLN cc_start: 0.8770 (mt0) cc_final: 0.8512 (mt0) REVERT: I 214 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8046 (mt-10) REVERT: L 109 MET cc_start: 0.8657 (ptm) cc_final: 0.8378 (ptm) REVERT: L 167 THR cc_start: 0.8707 (m) cc_final: 0.8503 (p) REVERT: L 170 MET cc_start: 0.9101 (ttp) cc_final: 0.8493 (ttp) REVERT: L 210 GLN cc_start: 0.8611 (mm110) cc_final: 0.8353 (mm110) REVERT: M 76 ASP cc_start: 0.8458 (t0) cc_final: 0.8257 (t70) REVERT: M 118 GLN cc_start: 0.8783 (mt0) cc_final: 0.8537 (mt0) REVERT: M 214 GLU cc_start: 0.8491 (mt-10) cc_final: 0.8058 (mt-10) REVERT: N 163 LEU cc_start: 0.8056 (mt) cc_final: 0.7809 (mt) REVERT: N 214 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8351 (mt-10) REVERT: Q 214 GLU cc_start: 0.8578 (mt-10) cc_final: 0.8363 (mt-10) REVERT: R 118 GLN cc_start: 0.8752 (mt0) cc_final: 0.8540 (mt0) REVERT: R 214 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8040 (mt-10) REVERT: S 109 MET cc_start: 0.8656 (ptm) cc_final: 0.8361 (ptm) REVERT: S 170 MET cc_start: 0.9124 (ttp) cc_final: 0.8533 (ttp) REVERT: T 109 MET cc_start: 0.8654 (ptm) cc_final: 0.8349 (ptm) REVERT: T 170 MET cc_start: 0.9099 (ttp) cc_final: 0.8500 (ttp) REVERT: U 163 LEU cc_start: 0.8154 (mt) cc_final: 0.7884 (mt) REVERT: U 214 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8340 (mt-10) REVERT: V 76 ASP cc_start: 0.8459 (t0) cc_final: 0.8248 (t70) REVERT: V 167 THR cc_start: 0.8579 (m) cc_final: 0.8375 (p) REVERT: V 214 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8067 (mt-10) REVERT: W 163 LEU cc_start: 0.8134 (mt) cc_final: 0.7891 (mt) REVERT: W 214 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8346 (mt-10) REVERT: 0 109 MET cc_start: 0.8639 (ptm) cc_final: 0.8343 (ptm) REVERT: 0 170 MET cc_start: 0.9111 (ttp) cc_final: 0.8620 (ttp) REVERT: 0 178 TYR cc_start: 0.8913 (p90) cc_final: 0.8706 (p90) REVERT: 1 76 ASP cc_start: 0.8463 (t0) cc_final: 0.8262 (t70) REVERT: 1 118 GLN cc_start: 0.8751 (mt0) cc_final: 0.8516 (mt0) REVERT: 1 214 GLU cc_start: 0.8471 (mt-10) cc_final: 0.8041 (mt-10) REVERT: 4 109 MET cc_start: 0.8656 (ptm) cc_final: 0.8346 (ptm) REVERT: 4 170 MET cc_start: 0.9112 (ttp) cc_final: 0.8488 (ttp) REVERT: 5 76 ASP cc_start: 0.8465 (t0) cc_final: 0.8256 (t70) REVERT: 5 118 GLN cc_start: 0.8761 (mt0) cc_final: 0.8523 (mt0) REVERT: 5 214 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8041 (mt-10) REVERT: 6 163 LEU cc_start: 0.8134 (mt) cc_final: 0.7882 (mt) REVERT: 6 214 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8349 (mt-10) REVERT: 7 214 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8353 (mt-10) REVERT: 8 118 GLN cc_start: 0.8755 (mt0) cc_final: 0.8539 (mt0) REVERT: 8 214 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8059 (mt-10) REVERT: 9 109 MET cc_start: 0.8664 (ptm) cc_final: 0.8359 (ptm) REVERT: 9 170 MET cc_start: 0.9127 (ttp) cc_final: 0.8509 (ttp) REVERT: c 214 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8354 (mt-10) REVERT: f 109 MET cc_start: 0.8656 (ptm) cc_final: 0.8348 (ptm) REVERT: f 170 MET cc_start: 0.9112 (ttp) cc_final: 0.8484 (ttp) REVERT: f 210 GLN cc_start: 0.8609 (mm110) cc_final: 0.8345 (mm110) REVERT: g 76 ASP cc_start: 0.8463 (t0) cc_final: 0.8259 (t70) REVERT: g 118 GLN cc_start: 0.8763 (mt0) cc_final: 0.8504 (mt0) REVERT: g 214 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8033 (mt-10) REVERT: j 109 MET cc_start: 0.8665 (ptm) cc_final: 0.8352 (ptm) REVERT: j 170 MET cc_start: 0.9113 (ttp) cc_final: 0.8480 (ttp) REVERT: j 178 TYR cc_start: 0.8957 (p90) cc_final: 0.8752 (p90) REVERT: k 76 ASP cc_start: 0.8462 (t0) cc_final: 0.8254 (t70) REVERT: k 118 GLN cc_start: 0.8773 (mt0) cc_final: 0.8519 (mt0) REVERT: k 214 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8045 (mt-10) REVERT: l 163 LEU cc_start: 0.8224 (mt) cc_final: 0.8016 (mt) REVERT: l 214 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8360 (mt-10) REVERT: m 76 ASP cc_start: 0.8469 (t0) cc_final: 0.8246 (t70) REVERT: m 118 GLN cc_start: 0.8757 (mt0) cc_final: 0.8513 (mt0) REVERT: m 214 GLU cc_start: 0.8491 (mt-10) cc_final: 0.8030 (mt-10) REVERT: n 163 LEU cc_start: 0.8138 (mt) cc_final: 0.7890 (mt) REVERT: n 214 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8353 (mt-10) REVERT: q 109 MET cc_start: 0.8657 (ptm) cc_final: 0.8383 (ptm) REVERT: q 170 MET cc_start: 0.9107 (ttp) cc_final: 0.8497 (ttp) REVERT: q 178 TYR cc_start: 0.8949 (p90) cc_final: 0.8744 (p90) REVERT: t 214 GLU cc_start: 0.8571 (mt-10) cc_final: 0.8341 (mt-10) REVERT: u 76 ASP cc_start: 0.8468 (t0) cc_final: 0.8254 (t70) REVERT: u 118 GLN cc_start: 0.8774 (mt0) cc_final: 0.8510 (mt0) REVERT: u 214 GLU cc_start: 0.8485 (mt-10) cc_final: 0.8046 (mt-10) REVERT: v 109 MET cc_start: 0.8665 (ptm) cc_final: 0.8351 (ptm) REVERT: v 170 MET cc_start: 0.9114 (ttp) cc_final: 0.8483 (ttp) REVERT: v 178 TYR cc_start: 0.8960 (p90) cc_final: 0.8757 (p90) REVERT: w 118 GLN cc_start: 0.8760 (mt0) cc_final: 0.8540 (mt0) REVERT: w 214 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8065 (mt-10) REVERT: x 163 LEU cc_start: 0.8133 (mt) cc_final: 0.7896 (mt) REVERT: x 214 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8364 (mt-10) outliers start: 0 outliers final: 0 residues processed: 2068 average time/residue: 1.5403 time to fit residues: 4232.2028 Evaluate side-chains 1585 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1585 time to evaluate : 6.506 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 6.9990 chunk 727 optimal weight: 20.0000 chunk 403 optimal weight: 7.9990 chunk 248 optimal weight: 0.5980 chunk 490 optimal weight: 3.9990 chunk 388 optimal weight: 5.9990 chunk 752 optimal weight: 8.9990 chunk 291 optimal weight: 4.9990 chunk 457 optimal weight: 0.7980 chunk 560 optimal weight: 0.9980 chunk 871 optimal weight: 4.9990 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 88 ASN B 88 ASN B 94 GLN C 88 ASN D 88 ASN E 88 ASN E 94 GLN E 152 GLN F 88 ASN F 94 GLN G 88 ASN H 88 ASN I 94 GLN I 152 GLN J 88 ASN J 94 GLN K 88 ASN L 88 ASN M 94 GLN M 152 GLN N 88 ASN N 94 GLN N 152 GLN O 88 ASN P 88 ASN P 94 GLN Q 88 ASN Q 94 GLN Q 152 GLN R 94 GLN R 152 GLN R 200 ASN S 88 ASN T 88 ASN U 88 ASN U 94 GLN U 152 GLN V 94 GLN V 152 GLN W 88 ASN W 94 GLN W 152 GLN X 88 ASN X 94 GLN Y 88 ASN Y 94 GLN Z 88 ASN 0 88 ASN 1 94 GLN 1 152 GLN 1 200 ASN 2 88 ASN 2 94 GLN 3 88 ASN 4 88 ASN 5 94 GLN 5 152 GLN 5 200 ASN 6 88 ASN 6 94 GLN 6 152 GLN 7 88 ASN 7 94 GLN 7 152 GLN 8 94 GLN 8 152 GLN 8 200 ASN 9 88 ASN a 88 ASN a 94 GLN b 88 ASN c 88 ASN c 94 GLN c 152 GLN d 88 ASN d 94 GLN e 88 ASN f 88 ASN g 94 GLN g 152 GLN g 200 ASN h 88 ASN h 94 GLN i 88 ASN j 88 ASN k 94 GLN k 152 GLN k 200 ASN l 88 ASN l 152 GLN m 94 GLN m 152 GLN m 200 ASN n 88 ASN n 94 GLN n 152 GLN o 88 ASN o 94 GLN p 88 ASN q 88 ASN r 88 ASN s 88 ASN s 94 GLN t 88 ASN t 152 GLN u 94 GLN u 152 GLN u 200 ASN v 88 ASN w 94 GLN w 152 GLN w 200 ASN x 88 ASN x 94 GLN x 152 GLN Total number of N/Q/H flips: 115 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3259 r_free = 0.3259 target = 0.116217 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3073 r_free = 0.3073 target = 0.102910 restraints weight = 81233.805| |-----------------------------------------------------------------------------| r_work (start): 0.3076 rms_B_bonded: 1.14 r_work: 0.2985 rms_B_bonded: 1.41 restraints_weight: 0.5000 r_work: 0.2878 rms_B_bonded: 2.41 restraints_weight: 0.2500 r_work (final): 0.2878 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8738 moved from start: 0.1603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 80280 Z= 0.241 Angle : 0.636 8.140 110100 Z= 0.335 Chirality : 0.052 0.136 12240 Planarity : 0.005 0.029 14460 Dihedral : 4.417 17.292 10860 Min Nonbonded Distance : 2.599 Molprobity Statistics. All-atom Clashscore : 2.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.03 % Favored : 98.97 % Rotamer: Outliers : 4.19 % Allowed : 7.56 % Favored : 88.25 % 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: -0.17 (0.08), residues: 9960 helix: -1.80 (0.20), residues: 480 sheet: 0.09 (0.08), residues: 3780 loop : 0.02 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP t 68 HIS 0.006 0.001 HIS d 95 PHE 0.040 0.004 PHE s 202 TYR 0.016 0.002 TYR R 195 ARG 0.005 0.001 ARG A 132 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1974 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 357 poor density : 1617 time to evaluate : 7.463 Fit side-chains REVERT: B 227 ARG cc_start: 0.8924 (ptt180) cc_final: 0.8669 (ppt170) REVERT: C 227 ARG cc_start: 0.8866 (ptt180) cc_final: 0.8616 (ptm-80) REVERT: D 161 ARG cc_start: 0.8989 (OUTLIER) cc_final: 0.8302 (ptt-90) REVERT: D 170 MET cc_start: 0.9300 (ttp) cc_final: 0.8845 (ttp) REVERT: D 225 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: E 214 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8572 (mt-10) REVERT: E 219 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7507 (pm20) REVERT: F 227 ARG cc_start: 0.8919 (ptt180) cc_final: 0.8661 (ppt170) REVERT: H 161 ARG cc_start: 0.8975 (OUTLIER) cc_final: 0.8294 (ptt-90) REVERT: H 170 MET cc_start: 0.9287 (ttp) cc_final: 0.8758 (ttp) REVERT: H 225 MET cc_start: 0.8975 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: I 118 GLN cc_start: 0.9133 (mt0) cc_final: 0.8871 (mt0) REVERT: I 192 LEU cc_start: 0.9021 (mm) cc_final: 0.8812 (mp) REVERT: I 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8888 (t80) REVERT: I 214 GLU cc_start: 0.8879 (mt-10) cc_final: 0.8452 (mt-10) REVERT: J 227 ARG cc_start: 0.8923 (ptt180) cc_final: 0.8675 (ppt170) REVERT: L 161 ARG cc_start: 0.8988 (OUTLIER) cc_final: 0.8304 (ptt-90) REVERT: L 170 MET cc_start: 0.9301 (ttp) cc_final: 0.8854 (ttp) REVERT: L 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8568 (mtp) REVERT: M 118 GLN cc_start: 0.9125 (mt0) cc_final: 0.8861 (mt0) REVERT: M 192 LEU cc_start: 0.9025 (mm) cc_final: 0.8812 (mp) REVERT: M 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8890 (t80) REVERT: M 214 GLU cc_start: 0.8882 (mt-10) cc_final: 0.8453 (mt-10) REVERT: N 170 MET cc_start: 0.9077 (ttp) cc_final: 0.8548 (ttp) REVERT: N 214 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8609 (mt-10) REVERT: N 219 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7489 (pm20) REVERT: P 227 ARG cc_start: 0.8931 (ptt180) cc_final: 0.8676 (ppt170) REVERT: Q 170 MET cc_start: 0.9091 (ttp) cc_final: 0.8671 (ttp) REVERT: Q 214 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8577 (mt-10) REVERT: Q 219 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7483 (pm20) REVERT: R 118 GLN cc_start: 0.9146 (mt0) cc_final: 0.8877 (mt0) REVERT: R 192 LEU cc_start: 0.9015 (mm) cc_final: 0.8801 (mp) REVERT: R 195 TYR cc_start: 0.9197 (OUTLIER) cc_final: 0.8876 (t80) REVERT: R 214 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8436 (mt-10) REVERT: R 225 MET cc_start: 0.8936 (OUTLIER) cc_final: 0.8715 (mtp) REVERT: S 161 ARG cc_start: 0.9018 (OUTLIER) cc_final: 0.8363 (ptt-90) REVERT: S 170 MET cc_start: 0.9300 (ttp) cc_final: 0.8776 (ttp) REVERT: S 225 MET cc_start: 0.8978 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: T 161 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.8302 (ptt-90) REVERT: T 170 MET cc_start: 0.9302 (ttp) cc_final: 0.8782 (ttp) REVERT: T 225 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8595 (mtp) REVERT: U 170 MET cc_start: 0.9081 (ttp) cc_final: 0.8656 (ttp) REVERT: U 214 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8592 (mt-10) REVERT: U 219 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7495 (pm20) REVERT: V 192 LEU cc_start: 0.9028 (mm) cc_final: 0.8812 (mp) REVERT: V 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8891 (t80) REVERT: V 214 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8454 (mt-10) REVERT: W 170 MET cc_start: 0.9080 (ttp) cc_final: 0.8657 (ttp) REVERT: W 214 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8588 (mt-10) REVERT: W 219 GLU cc_start: 0.7906 (OUTLIER) cc_final: 0.7506 (pm20) REVERT: X 227 ARG cc_start: 0.8919 (ptt180) cc_final: 0.8667 (ppt170) REVERT: 0 161 ARG cc_start: 0.8978 (OUTLIER) cc_final: 0.8287 (ptt-90) REVERT: 0 170 MET cc_start: 0.9300 (ttp) cc_final: 0.8771 (ttp) REVERT: 0 178 TYR cc_start: 0.9180 (p90) cc_final: 0.8940 (p90) REVERT: 0 225 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8603 (mtp) REVERT: 1 118 GLN cc_start: 0.9132 (mt0) cc_final: 0.8868 (mt0) REVERT: 1 192 LEU cc_start: 0.9021 (mm) cc_final: 0.8815 (mp) REVERT: 1 195 TYR cc_start: 0.9198 (OUTLIER) cc_final: 0.8884 (t80) REVERT: 1 214 GLU cc_start: 0.8873 (mt-10) cc_final: 0.8442 (mt-10) REVERT: 1 225 MET cc_start: 0.8938 (OUTLIER) cc_final: 0.8716 (mtp) REVERT: 2 227 ARG cc_start: 0.8927 (ptt180) cc_final: 0.8670 (ppt170) REVERT: 4 161 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.8300 (ptt-90) REVERT: 4 170 MET cc_start: 0.9299 (ttp) cc_final: 0.8846 (ttp) REVERT: 4 225 MET cc_start: 0.8969 (OUTLIER) cc_final: 0.8580 (mtp) REVERT: 5 118 GLN cc_start: 0.9132 (mt0) cc_final: 0.8869 (mt0) REVERT: 5 192 LEU cc_start: 0.9020 (mm) cc_final: 0.8816 (mp) REVERT: 5 195 TYR cc_start: 0.9197 (OUTLIER) cc_final: 0.8884 (t80) REVERT: 5 214 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8441 (mt-10) REVERT: 6 170 MET cc_start: 0.9091 (ttp) cc_final: 0.8665 (ttp) REVERT: 6 214 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8577 (mt-10) REVERT: 6 219 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7520 (pm20) REVERT: 7 170 MET cc_start: 0.9083 (ttp) cc_final: 0.8659 (ttp) REVERT: 7 214 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8571 (mt-10) REVERT: 7 219 GLU cc_start: 0.7906 (OUTLIER) cc_final: 0.7501 (pm20) REVERT: 8 118 GLN cc_start: 0.9145 (mt0) cc_final: 0.8874 (mt0) REVERT: 8 192 LEU cc_start: 0.9016 (mm) cc_final: 0.8799 (mp) REVERT: 8 195 TYR cc_start: 0.9198 (OUTLIER) cc_final: 0.8877 (t80) REVERT: 8 214 GLU cc_start: 0.8861 (mt-10) cc_final: 0.8432 (mt-10) REVERT: 8 225 MET cc_start: 0.8938 (OUTLIER) cc_final: 0.8717 (mtp) REVERT: 9 161 ARG cc_start: 0.9018 (OUTLIER) cc_final: 0.8366 (ptt-90) REVERT: 9 170 MET cc_start: 0.9298 (ttp) cc_final: 0.8769 (ttp) REVERT: 9 225 MET cc_start: 0.8977 (OUTLIER) cc_final: 0.8599 (mtp) REVERT: c 170 MET cc_start: 0.9097 (ttp) cc_final: 0.8680 (ttp) REVERT: c 214 GLU cc_start: 0.8797 (mt-10) cc_final: 0.8592 (mt-10) REVERT: c 219 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7513 (pm20) REVERT: d 227 ARG cc_start: 0.8919 (ptt180) cc_final: 0.8663 (ppt170) REVERT: f 161 ARG cc_start: 0.9016 (OUTLIER) cc_final: 0.8309 (ptt-90) REVERT: f 170 MET cc_start: 0.9300 (ttp) cc_final: 0.8852 (ttp) REVERT: f 225 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8570 (mtp) REVERT: g 118 GLN cc_start: 0.9129 (mt0) cc_final: 0.8867 (mt0) REVERT: g 192 LEU cc_start: 0.9023 (mm) cc_final: 0.8819 (mp) REVERT: g 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8887 (t80) REVERT: g 214 GLU cc_start: 0.8881 (mt-10) cc_final: 0.8450 (mt-10) REVERT: h 227 ARG cc_start: 0.8929 (ptt180) cc_final: 0.8669 (ppt170) REVERT: j 161 ARG cc_start: 0.8981 (OUTLIER) cc_final: 0.8301 (ptt-90) REVERT: j 170 MET cc_start: 0.9300 (ttp) cc_final: 0.8776 (ttp) REVERT: j 178 TYR cc_start: 0.9185 (p90) cc_final: 0.8945 (p90) REVERT: j 225 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8639 (mtp) REVERT: k 118 GLN cc_start: 0.9137 (mt0) cc_final: 0.8870 (mt0) REVERT: k 195 TYR cc_start: 0.9202 (OUTLIER) cc_final: 0.8887 (t80) REVERT: k 214 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8455 (mt-10) REVERT: l 170 MET cc_start: 0.9079 (ttp) cc_final: 0.8653 (ttp) REVERT: l 214 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8599 (mt-10) REVERT: l 219 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7510 (pm20) REVERT: m 118 GLN cc_start: 0.9143 (mt0) cc_final: 0.8872 (mt0) REVERT: m 192 LEU cc_start: 0.9014 (mm) cc_final: 0.8797 (mp) REVERT: m 195 TYR cc_start: 0.9195 (OUTLIER) cc_final: 0.8875 (t80) REVERT: m 214 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8444 (mt-10) REVERT: m 225 MET cc_start: 0.8935 (OUTLIER) cc_final: 0.8716 (mtp) REVERT: n 170 MET cc_start: 0.9091 (ttp) cc_final: 0.8667 (ttp) REVERT: n 214 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8597 (mt-10) REVERT: n 219 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7489 (pm20) REVERT: o 227 ARG cc_start: 0.8932 (ptt180) cc_final: 0.8678 (ppt170) REVERT: q 161 ARG cc_start: 0.9017 (OUTLIER) cc_final: 0.8362 (ptt-90) REVERT: q 170 MET cc_start: 0.9306 (ttp) cc_final: 0.8785 (ttp) REVERT: q 178 TYR cc_start: 0.9184 (p90) cc_final: 0.8942 (p90) REVERT: q 225 MET cc_start: 0.8991 (OUTLIER) cc_final: 0.8642 (mtp) REVERT: s 227 ARG cc_start: 0.8926 (ptt180) cc_final: 0.8670 (ppt170) REVERT: t 214 GLU cc_start: 0.8801 (mt-10) cc_final: 0.8586 (mt-10) REVERT: u 118 GLN cc_start: 0.9148 (mt0) cc_final: 0.8869 (mt0) REVERT: u 192 LEU cc_start: 0.9023 (mm) cc_final: 0.8808 (mp) REVERT: u 195 TYR cc_start: 0.9201 (OUTLIER) cc_final: 0.8887 (t80) REVERT: u 214 GLU cc_start: 0.8881 (mt-10) cc_final: 0.8446 (mt-10) REVERT: u 225 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8754 (mtp) REVERT: v 161 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8298 (ptt-90) REVERT: v 170 MET cc_start: 0.9302 (ttp) cc_final: 0.8780 (ttp) REVERT: v 178 TYR cc_start: 0.9186 (p90) cc_final: 0.8949 (p90) REVERT: v 225 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8635 (mtp) REVERT: w 118 GLN cc_start: 0.9140 (mt0) cc_final: 0.8870 (mt0) REVERT: w 192 LEU cc_start: 0.9018 (mm) cc_final: 0.8803 (mp) REVERT: w 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8882 (t80) REVERT: w 214 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8434 (mt-10) REVERT: w 225 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8751 (mtp) REVERT: x 170 MET cc_start: 0.9088 (ttp) cc_final: 0.8668 (ttp) REVERT: x 214 GLU cc_start: 0.8799 (mt-10) cc_final: 0.8589 (mt-10) REVERT: x 219 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7497 (pm20) outliers start: 357 outliers final: 175 residues processed: 1768 average time/residue: 1.6387 time to fit residues: 3818.0118 Evaluate side-chains 1798 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 228 poor density : 1570 time to evaluate : 6.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 183 ASN Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 92 THR Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 92 THR Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 144 ILE Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 161 ARG Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 225 MET Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 92 THR Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 144 ILE Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 92 THR Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 230 SER Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 92 THR Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 144 ILE Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 144 ILE Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 92 THR Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 230 SER Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 144 ILE Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 92 THR Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 144 ILE Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 161 ARG Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 183 ASN Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 92 THR Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 230 SER Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 92 THR Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 144 ILE Chi-restraints excluded: chain x residue 183 ASN Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 649 optimal weight: 7.9990 chunk 795 optimal weight: 1.9990 chunk 19 optimal weight: 0.7980 chunk 23 optimal weight: 0.8980 chunk 123 optimal weight: 8.9990 chunk 300 optimal weight: 20.0000 chunk 643 optimal weight: 5.9990 chunk 588 optimal weight: 7.9990 chunk 337 optimal weight: 9.9990 chunk 49 optimal weight: 0.0570 chunk 793 optimal weight: 0.0670 overall best weight: 0.7638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 94 GLN B 210 GLN D 88 ASN D 108 GLN E 94 GLN E 152 GLN F 94 GLN F 210 GLN H 88 ASN H 108 GLN I 94 GLN I 152 GLN J 94 GLN J 210 GLN L 88 ASN L 108 GLN M 94 GLN M 152 GLN N 94 GLN N 152 GLN P 94 GLN P 210 GLN Q 94 GLN Q 152 GLN R 94 GLN R 152 GLN S 88 ASN T 88 ASN U 94 GLN U 152 GLN V 94 GLN V 152 GLN W 94 GLN W 152 GLN X 94 GLN X 210 GLN Y 94 GLN 0 88 ASN 1 94 GLN 1 152 GLN 2 94 GLN 2 210 GLN 4 88 ASN 4 108 GLN 5 94 GLN 5 152 GLN 6 152 GLN 7 94 GLN 7 152 GLN 8 94 GLN 8 152 GLN 9 88 ASN 9 108 GLN a 94 GLN c 94 GLN c 152 GLN d 94 GLN d 210 GLN f 88 ASN f 108 GLN g 94 GLN g 152 GLN h 210 GLN j 88 ASN j 108 GLN k 94 GLN k 152 GLN l 152 GLN m 94 GLN m 152 GLN n 94 GLN n 152 GLN o 94 GLN o 210 GLN q 88 ASN q 108 GLN s 94 GLN s 210 GLN t 152 GLN u 94 GLN u 152 GLN v 88 ASN v 108 GLN w 94 GLN w 152 GLN x 94 GLN x 152 GLN Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.119609 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3123 r_free = 0.3123 target = 0.106588 restraints weight = 81897.408| |-----------------------------------------------------------------------------| r_work (start): 0.3120 rms_B_bonded: 1.14 r_work: 0.3033 rms_B_bonded: 1.41 restraints_weight: 0.5000 r_work: 0.2930 rms_B_bonded: 2.41 restraints_weight: 0.2500 r_work (final): 0.2930 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8689 moved from start: 0.1843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 80280 Z= 0.128 Angle : 0.519 6.870 110100 Z= 0.265 Chirality : 0.049 0.130 12240 Planarity : 0.004 0.025 14460 Dihedral : 4.065 15.334 10860 Min Nonbonded Distance : 2.626 Molprobity Statistics. All-atom Clashscore : 3.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.06 % Favored : 98.94 % Rotamer: Outliers : 3.53 % Allowed : 9.41 % Favored : 87.05 % 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: -0.11 (0.08), residues: 9960 helix: -1.60 (0.21), residues: 480 sheet: 0.14 (0.08), residues: 3780 loop : 0.03 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 68 HIS 0.002 0.001 HIS J 95 PHE 0.016 0.002 PHE Z 202 TYR 0.009 0.001 TYR l 91 ARG 0.002 0.000 ARG s 161 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1965 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 301 poor density : 1664 time to evaluate : 6.677 Fit side-chains REVERT: B 227 ARG cc_start: 0.8884 (ptt180) cc_final: 0.8616 (ppt170) REVERT: C 227 ARG cc_start: 0.8867 (ptt180) cc_final: 0.8632 (ptm-80) REVERT: D 170 MET cc_start: 0.9248 (ttp) cc_final: 0.8866 (ttp) REVERT: E 170 MET cc_start: 0.8840 (ttp) cc_final: 0.8465 (ttp) REVERT: E 214 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8363 (mt-10) REVERT: E 219 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7475 (pm20) REVERT: F 227 ARG cc_start: 0.8876 (ptt180) cc_final: 0.8605 (ppt170) REVERT: G 227 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8616 (ptm-80) REVERT: H 170 MET cc_start: 0.9222 (ttp) cc_final: 0.8842 (ttp) REVERT: I 195 TYR cc_start: 0.9097 (OUTLIER) cc_final: 0.8862 (t80) REVERT: I 214 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8257 (mt-10) REVERT: J 227 ARG cc_start: 0.8876 (ptt180) cc_final: 0.8617 (ppt170) REVERT: K 227 ARG cc_start: 0.8905 (OUTLIER) cc_final: 0.8653 (ptm-80) REVERT: L 170 MET cc_start: 0.9237 (ttp) cc_final: 0.8856 (ttp) REVERT: M 195 TYR cc_start: 0.9092 (OUTLIER) cc_final: 0.8865 (t80) REVERT: M 214 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8263 (mt-10) REVERT: N 170 MET cc_start: 0.8952 (ttp) cc_final: 0.8388 (ttp) REVERT: N 214 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8355 (mt-10) REVERT: N 219 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7466 (pm20) REVERT: P 227 ARG cc_start: 0.8881 (ptt180) cc_final: 0.8618 (ppt170) REVERT: Q 170 MET cc_start: 0.8980 (ttp) cc_final: 0.8373 (ttp) REVERT: Q 214 GLU cc_start: 0.8646 (mt-10) cc_final: 0.8348 (mt-10) REVERT: Q 219 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7458 (pm20) REVERT: R 195 TYR cc_start: 0.9087 (OUTLIER) cc_final: 0.8851 (t80) REVERT: R 214 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8258 (mt-10) REVERT: R 225 MET cc_start: 0.8871 (OUTLIER) cc_final: 0.8619 (mtp) REVERT: S 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8865 (ttp) REVERT: T 170 MET cc_start: 0.9244 (ttp) cc_final: 0.8861 (ttp) REVERT: U 170 MET cc_start: 0.8980 (ttp) cc_final: 0.8380 (ttp) REVERT: U 214 GLU cc_start: 0.8656 (mt-10) cc_final: 0.8385 (mt-10) REVERT: U 219 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7475 (pm20) REVERT: V 195 TYR cc_start: 0.9095 (OUTLIER) cc_final: 0.8859 (t80) REVERT: V 214 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8263 (mt-10) REVERT: W 170 MET cc_start: 0.8980 (ttp) cc_final: 0.8381 (ttp) REVERT: W 214 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8357 (mt-10) REVERT: W 219 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7475 (pm20) REVERT: X 227 ARG cc_start: 0.8881 (ptt180) cc_final: 0.8617 (ppt170) REVERT: 0 170 MET cc_start: 0.9237 (ttp) cc_final: 0.8843 (ttp) REVERT: 0 178 TYR cc_start: 0.9119 (p90) cc_final: 0.8888 (p90) REVERT: 0 225 MET cc_start: 0.8904 (OUTLIER) cc_final: 0.8515 (mtp) REVERT: 1 195 TYR cc_start: 0.9093 (OUTLIER) cc_final: 0.8862 (t80) REVERT: 1 214 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8258 (mt-10) REVERT: 1 225 MET cc_start: 0.8829 (OUTLIER) cc_final: 0.8563 (mtp) REVERT: 2 227 ARG cc_start: 0.8878 (ptt180) cc_final: 0.8612 (ppt170) REVERT: 3 227 ARG cc_start: 0.8899 (OUTLIER) cc_final: 0.8638 (ptm-80) REVERT: 4 170 MET cc_start: 0.9238 (ttp) cc_final: 0.8851 (ttp) REVERT: 5 195 TYR cc_start: 0.9094 (OUTLIER) cc_final: 0.8860 (t80) REVERT: 5 214 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8253 (mt-10) REVERT: 6 170 MET cc_start: 0.8987 (ttp) cc_final: 0.8387 (ttp) REVERT: 6 214 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8371 (mt-10) REVERT: 6 219 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7475 (pm20) REVERT: 7 170 MET cc_start: 0.8979 (ttp) cc_final: 0.8371 (ttp) REVERT: 7 214 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8377 (mt-10) REVERT: 7 219 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7467 (pm20) REVERT: 8 195 TYR cc_start: 0.9093 (OUTLIER) cc_final: 0.8855 (t80) REVERT: 8 214 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8256 (mt-10) REVERT: 8 225 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8616 (mtp) REVERT: 9 170 MET cc_start: 0.9243 (ttp) cc_final: 0.8858 (ttp) REVERT: c 170 MET cc_start: 0.8990 (ttp) cc_final: 0.8394 (ttp) REVERT: c 214 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8355 (mt-10) REVERT: c 219 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7485 (pm20) REVERT: d 227 ARG cc_start: 0.8880 (ptt180) cc_final: 0.8609 (ppt170) REVERT: f 170 MET cc_start: 0.9240 (ttp) cc_final: 0.8858 (ttp) REVERT: g 195 TYR cc_start: 0.9099 (OUTLIER) cc_final: 0.8870 (t80) REVERT: g 214 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8260 (mt-10) REVERT: h 227 ARG cc_start: 0.8881 (ptt180) cc_final: 0.8619 (ppt170) REVERT: j 170 MET cc_start: 0.9250 (ttp) cc_final: 0.8872 (ttp) REVERT: j 178 TYR cc_start: 0.9122 (p90) cc_final: 0.8889 (p90) REVERT: j 225 MET cc_start: 0.8863 (OUTLIER) cc_final: 0.8509 (mtp) REVERT: k 195 TYR cc_start: 0.9106 (OUTLIER) cc_final: 0.8867 (t80) REVERT: k 214 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8268 (mt-10) REVERT: l 170 MET cc_start: 0.8979 (ttp) cc_final: 0.8376 (ttp) REVERT: l 214 GLU cc_start: 0.8668 (mt-10) cc_final: 0.8396 (mt-10) REVERT: l 219 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7519 (pm20) REVERT: m 195 TYR cc_start: 0.9086 (OUTLIER) cc_final: 0.8850 (t80) REVERT: m 214 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8244 (mt-10) REVERT: m 225 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8616 (mtp) REVERT: n 170 MET cc_start: 0.8988 (ttp) cc_final: 0.8384 (ttp) REVERT: n 214 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8378 (mt-10) REVERT: n 219 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7466 (pm20) REVERT: o 227 ARG cc_start: 0.8875 (ptt180) cc_final: 0.8613 (ppt170) REVERT: p 227 ARG cc_start: 0.8860 (ptt180) cc_final: 0.8631 (ptm-80) REVERT: q 170 MET cc_start: 0.9254 (ttp) cc_final: 0.8872 (ttp) REVERT: q 178 TYR cc_start: 0.9124 (p90) cc_final: 0.8891 (p90) REVERT: q 225 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8526 (mtp) REVERT: s 227 ARG cc_start: 0.8884 (ptt180) cc_final: 0.8615 (ppt170) REVERT: t 170 MET cc_start: 0.8834 (ttp) cc_final: 0.8446 (ttp) REVERT: t 214 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8362 (mt-10) REVERT: t 219 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7499 (pm20) REVERT: u 195 TYR cc_start: 0.9096 (OUTLIER) cc_final: 0.8865 (t80) REVERT: u 214 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8253 (mt-10) REVERT: u 225 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8632 (mtp) REVERT: v 170 MET cc_start: 0.9248 (ttp) cc_final: 0.8867 (ttp) REVERT: v 178 TYR cc_start: 0.9124 (p90) cc_final: 0.8893 (p90) REVERT: v 225 MET cc_start: 0.8865 (OUTLIER) cc_final: 0.8511 (mtp) REVERT: w 195 TYR cc_start: 0.9092 (OUTLIER) cc_final: 0.8857 (t80) REVERT: w 214 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8248 (mt-10) REVERT: w 225 MET cc_start: 0.8872 (OUTLIER) cc_final: 0.8622 (mtp) REVERT: x 170 MET cc_start: 0.8989 (ttp) cc_final: 0.8390 (ttp) REVERT: x 214 GLU cc_start: 0.8647 (mt-10) cc_final: 0.8348 (mt-10) REVERT: x 219 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7477 (pm20) outliers start: 301 outliers final: 155 residues processed: 1803 average time/residue: 1.6279 time to fit residues: 3861.0203 Evaluate side-chains 1774 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 192 poor density : 1582 time to evaluate : 6.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 227 ARG Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 149 GLU Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain K residue 227 ARG Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 149 GLU Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 161 ARG Chi-restraints excluded: chain Q residue 183 ASN Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 149 GLU Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 149 GLU Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 161 ARG Chi-restraints excluded: chain W residue 183 ASN Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 149 GLU Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 3 residue 227 ARG Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 149 GLU Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 183 ASN Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 183 ASN Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 149 GLU Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 161 ARG Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 149 GLU Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 149 GLU Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 183 ASN Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 149 GLU Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 183 ASN Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 149 GLU Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 149 GLU Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 21 optimal weight: 10.0000 chunk 328 optimal weight: 0.9990 chunk 384 optimal weight: 6.9990 chunk 308 optimal weight: 4.9990 chunk 603 optimal weight: 9.9990 chunk 644 optimal weight: 5.9990 chunk 894 optimal weight: 9.9990 chunk 279 optimal weight: 0.0270 chunk 195 optimal weight: 1.9990 chunk 455 optimal weight: 10.0000 chunk 205 optimal weight: 10.0000 overall best weight: 2.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN B 94 GLN C 210 GLN D 88 ASN F 94 GLN G 210 GLN H 88 ASN I 94 GLN J 94 GLN K 210 GLN L 88 ASN M 94 GLN O 210 GLN P 94 GLN R 94 GLN S 88 ASN T 88 ASN V 94 GLN X 94 GLN Y 94 GLN Z 210 GLN 0 88 ASN 1 94 GLN 2 94 GLN 3 210 GLN 4 88 ASN 5 94 GLN 8 94 GLN 9 88 ASN a 94 GLN b 210 GLN d 94 GLN e 210 GLN f 88 ASN g 94 GLN h 94 GLN i 210 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN q 88 ASN r 210 GLN s 94 GLN u 94 GLN v 88 ASN w 94 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.115435 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3064 r_free = 0.3064 target = 0.102337 restraints weight = 81469.158| |-----------------------------------------------------------------------------| r_work (start): 0.3055 rms_B_bonded: 1.13 r_work: 0.2966 rms_B_bonded: 1.39 restraints_weight: 0.5000 r_work: 0.2860 rms_B_bonded: 2.37 restraints_weight: 0.2500 r_work (final): 0.2860 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8744 moved from start: 0.1952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 80280 Z= 0.256 Angle : 0.622 7.847 110100 Z= 0.329 Chirality : 0.052 0.141 12240 Planarity : 0.005 0.031 14460 Dihedral : 4.444 16.584 10860 Min Nonbonded Distance : 2.619 Molprobity Statistics. All-atom Clashscore : 3.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.20 % Favored : 98.80 % Rotamer: Outliers : 4.53 % Allowed : 9.35 % Favored : 86.12 % 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: -0.58 (0.08), residues: 9960 helix: -2.85 (0.14), residues: 780 sheet: -0.08 (0.08), residues: 3840 loop : -0.09 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP C 68 HIS 0.004 0.001 HIS f 95 PHE 0.019 0.003 PHE u 202 TYR 0.018 0.002 TYR k 195 ARG 0.004 0.001 ARG e 132 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1914 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 386 poor density : 1528 time to evaluate : 6.603 Fit side-chains REVERT: B 219 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7374 (pm20) REVERT: B 220 ASP cc_start: 0.8661 (p0) cc_final: 0.8410 (p0) REVERT: B 225 MET cc_start: 0.8893 (OUTLIER) cc_final: 0.8590 (mtp) REVERT: C 227 ARG cc_start: 0.8908 (ptt180) cc_final: 0.8638 (ptm-80) REVERT: D 161 ARG cc_start: 0.9004 (OUTLIER) cc_final: 0.8333 (ptt-90) REVERT: D 170 MET cc_start: 0.9267 (ttp) cc_final: 0.8763 (ttp) REVERT: D 225 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8543 (mtp) REVERT: E 214 GLU cc_start: 0.8843 (mt-10) cc_final: 0.8580 (mt-10) REVERT: E 219 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7447 (pm20) REVERT: F 219 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: F 220 ASP cc_start: 0.8655 (p0) cc_final: 0.8411 (p0) REVERT: F 225 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: G 227 ARG cc_start: 0.8915 (OUTLIER) cc_final: 0.8689 (ptm-80) REVERT: H 161 ARG cc_start: 0.9008 (OUTLIER) cc_final: 0.8257 (ptt-90) REVERT: H 170 MET cc_start: 0.9241 (ttp) cc_final: 0.8676 (ttp) REVERT: H 225 MET cc_start: 0.8999 (OUTLIER) cc_final: 0.8573 (mtp) REVERT: I 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8827 (t80) REVERT: J 219 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.7389 (pm20) REVERT: J 225 MET cc_start: 0.8906 (OUTLIER) cc_final: 0.8599 (mtp) REVERT: K 227 ARG cc_start: 0.8912 (OUTLIER) cc_final: 0.8695 (ptm-80) REVERT: L 161 ARG cc_start: 0.9010 (OUTLIER) cc_final: 0.8298 (ptt-90) REVERT: L 170 MET cc_start: 0.9253 (ttp) cc_final: 0.8689 (ttp) REVERT: L 225 MET cc_start: 0.8996 (OUTLIER) cc_final: 0.8548 (mtp) REVERT: M 195 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8829 (t80) REVERT: N 214 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8594 (mt-10) REVERT: N 219 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7447 (pm20) REVERT: P 219 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7467 (pm20) REVERT: P 225 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8587 (mtp) REVERT: Q 170 MET cc_start: 0.9155 (ttp) cc_final: 0.8402 (ttp) REVERT: Q 214 GLU cc_start: 0.8843 (mt-10) cc_final: 0.8577 (mt-10) REVERT: Q 219 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7438 (pm20) REVERT: R 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8831 (t80) REVERT: R 225 MET cc_start: 0.9025 (OUTLIER) cc_final: 0.8808 (mtp) REVERT: S 170 MET cc_start: 0.9265 (ttp) cc_final: 0.8758 (ttp) REVERT: T 161 ARG cc_start: 0.9001 (OUTLIER) cc_final: 0.8117 (ptt-90) REVERT: T 170 MET cc_start: 0.9257 (ttp) cc_final: 0.8751 (ttp) REVERT: T 225 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8565 (mtp) REVERT: U 170 MET cc_start: 0.9149 (ttp) cc_final: 0.8579 (ttp) REVERT: U 214 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8600 (mt-10) REVERT: U 219 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7455 (pm20) REVERT: V 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8833 (t80) REVERT: W 170 MET cc_start: 0.9142 (ttp) cc_final: 0.8573 (ttp) REVERT: W 214 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8594 (mt-10) REVERT: W 219 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7447 (pm20) REVERT: X 219 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7357 (pm20) REVERT: X 220 ASP cc_start: 0.8661 (p0) cc_final: 0.8414 (p0) REVERT: X 225 MET cc_start: 0.8902 (OUTLIER) cc_final: 0.8600 (mtp) REVERT: Y 219 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7422 (pm20) REVERT: Y 225 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8638 (mtp) REVERT: 0 161 ARG cc_start: 0.8998 (OUTLIER) cc_final: 0.8328 (ptt-90) REVERT: 0 170 MET cc_start: 0.9253 (ttp) cc_final: 0.8744 (ttp) REVERT: 1 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8829 (t80) REVERT: 1 225 MET cc_start: 0.9026 (OUTLIER) cc_final: 0.8810 (mtp) REVERT: 2 219 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7416 (pm20) REVERT: 2 225 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8590 (mtp) REVERT: 3 227 ARG cc_start: 0.8911 (OUTLIER) cc_final: 0.8691 (ptm-80) REVERT: 4 161 ARG cc_start: 0.9010 (OUTLIER) cc_final: 0.8342 (ptt-90) REVERT: 4 170 MET cc_start: 0.9257 (ttp) cc_final: 0.8755 (ttp) REVERT: 4 225 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8546 (mtp) REVERT: 5 195 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8831 (t80) REVERT: 6 170 MET cc_start: 0.9157 (ttp) cc_final: 0.8406 (ttp) REVERT: 6 214 GLU cc_start: 0.8850 (mt-10) cc_final: 0.8589 (mt-10) REVERT: 6 219 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7459 (pm20) REVERT: 7 170 MET cc_start: 0.9147 (ttp) cc_final: 0.8391 (ttp) REVERT: 7 214 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8584 (mt-10) REVERT: 7 219 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7446 (pm20) REVERT: 8 195 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8832 (t80) REVERT: 8 225 MET cc_start: 0.9021 (OUTLIER) cc_final: 0.8807 (mtp) REVERT: 9 170 MET cc_start: 0.9261 (ttp) cc_final: 0.8755 (ttp) REVERT: 9 225 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8568 (mtp) REVERT: a 219 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7475 (pm20) REVERT: a 225 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: c 170 MET cc_start: 0.9158 (ttp) cc_final: 0.8409 (ttp) REVERT: c 214 GLU cc_start: 0.8848 (mt-10) cc_final: 0.8586 (mt-10) REVERT: c 219 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7458 (pm20) REVERT: d 219 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7345 (pm20) REVERT: d 220 ASP cc_start: 0.8651 (p0) cc_final: 0.8407 (p0) REVERT: d 225 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8586 (mtp) REVERT: f 170 MET cc_start: 0.9254 (ttp) cc_final: 0.8746 (ttp) REVERT: f 225 MET cc_start: 0.8989 (OUTLIER) cc_final: 0.8541 (mtp) REVERT: g 195 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8831 (t80) REVERT: h 219 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7430 (pm20) REVERT: h 225 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: j 161 ARG cc_start: 0.9010 (OUTLIER) cc_final: 0.8301 (ptt-90) REVERT: j 170 MET cc_start: 0.9262 (ttp) cc_final: 0.8760 (ttp) REVERT: j 225 MET cc_start: 0.8989 (OUTLIER) cc_final: 0.8614 (mtp) REVERT: k 195 TYR cc_start: 0.9189 (OUTLIER) cc_final: 0.8843 (t80) REVERT: l 170 MET cc_start: 0.9144 (ttp) cc_final: 0.8386 (ttp) REVERT: l 214 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8595 (mt-10) REVERT: l 219 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7448 (pm20) REVERT: m 195 TYR cc_start: 0.9181 (OUTLIER) cc_final: 0.8828 (t80) REVERT: m 225 MET cc_start: 0.9021 (OUTLIER) cc_final: 0.8804 (mtp) REVERT: n 170 MET cc_start: 0.9154 (ttp) cc_final: 0.8400 (ttp) REVERT: n 214 GLU cc_start: 0.8845 (mt-10) cc_final: 0.8580 (mt-10) REVERT: n 219 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7443 (pm20) REVERT: o 219 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7366 (pm20) REVERT: o 220 ASP cc_start: 0.8661 (p0) cc_final: 0.8413 (p0) REVERT: o 225 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8593 (mtp) REVERT: p 227 ARG cc_start: 0.8905 (ptt180) cc_final: 0.8635 (ptm-80) REVERT: q 170 MET cc_start: 0.9260 (ttp) cc_final: 0.8754 (ttp) REVERT: q 225 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8620 (mtp) REVERT: s 219 GLU cc_start: 0.7651 (OUTLIER) cc_final: 0.7377 (pm20) REVERT: s 220 ASP cc_start: 0.8660 (p0) cc_final: 0.8414 (p0) REVERT: s 225 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8600 (mtp) REVERT: t 214 GLU cc_start: 0.8847 (mt-10) cc_final: 0.8584 (mt-10) REVERT: t 219 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7418 (pm20) REVERT: u 195 TYR cc_start: 0.9188 (OUTLIER) cc_final: 0.8835 (t80) REVERT: u 225 MET cc_start: 0.9017 (OUTLIER) cc_final: 0.8800 (mtp) REVERT: v 161 ARG cc_start: 0.9014 (OUTLIER) cc_final: 0.8273 (ptt-90) REVERT: v 170 MET cc_start: 0.9257 (ttp) cc_final: 0.8751 (ttp) REVERT: v 225 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8624 (mtp) REVERT: w 195 TYR cc_start: 0.9187 (OUTLIER) cc_final: 0.8832 (t80) REVERT: w 225 MET cc_start: 0.9031 (OUTLIER) cc_final: 0.8822 (mtp) REVERT: x 170 MET cc_start: 0.9154 (ttp) cc_final: 0.8588 (ttp) REVERT: x 214 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8582 (mt-10) REVERT: x 219 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7450 (pm20) outliers start: 386 outliers final: 219 residues processed: 1693 average time/residue: 1.6833 time to fit residues: 3735.7620 Evaluate side-chains 1806 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 294 poor density : 1512 time to evaluate : 6.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 219 GLU Chi-restraints excluded: chain B residue 225 MET Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 126 SER Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 161 ARG Chi-restraints excluded: chain E residue 183 ASN Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 227 ARG Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 92 THR Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 225 MET Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain K residue 227 ARG Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 92 THR Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 161 ARG Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain P residue 219 GLU Chi-restraints excluded: chain P residue 225 MET Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 161 ARG Chi-restraints excluded: chain Q residue 183 ASN Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 92 THR Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 161 ARG Chi-restraints excluded: chain W residue 183 ASN Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain X residue 225 MET Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 219 GLU Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 92 THR Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 2 residue 219 GLU Chi-restraints excluded: chain 2 residue 225 MET Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 3 residue 227 ARG Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 126 SER Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 4 residue 230 SER Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 92 THR Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 161 ARG Chi-restraints excluded: chain 6 residue 183 ASN Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 183 ASN Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 92 THR Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain 9 residue 230 SER Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 219 GLU Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 161 ARG Chi-restraints excluded: chain c residue 183 ASN Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain d residue 225 MET Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain h residue 219 GLU Chi-restraints excluded: chain h residue 225 MET Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 126 SER Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 183 ASN Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 92 THR Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 161 ARG Chi-restraints excluded: chain n residue 183 ASN Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain o residue 225 MET Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 219 GLU Chi-restraints excluded: chain s residue 225 MET Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 161 ARG Chi-restraints excluded: chain t residue 183 ASN Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 92 THR Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 126 SER Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 230 SER Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 92 THR Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 144 ILE Chi-restraints excluded: chain x residue 183 ASN Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 585 optimal weight: 0.6980 chunk 570 optimal weight: 1.9990 chunk 279 optimal weight: 6.9990 chunk 810 optimal weight: 5.9990 chunk 656 optimal weight: 4.9990 chunk 847 optimal weight: 7.9990 chunk 108 optimal weight: 0.9980 chunk 518 optimal weight: 10.0000 chunk 261 optimal weight: 5.9990 chunk 365 optimal weight: 7.9990 chunk 191 optimal weight: 7.9990 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 94 GLN D 88 ASN F 94 GLN G 183 ASN H 88 ASN I 94 GLN J 94 GLN L 88 ASN M 94 GLN O 183 ASN P 94 GLN R 94 GLN S 88 ASN T 88 ASN T 108 GLN V 94 GLN X 94 GLN Y 94 GLN 0 88 ASN 1 94 GLN 2 94 GLN 4 88 ASN 5 94 GLN 8 94 GLN 9 88 ASN 9 108 GLN a 94 GLN d 94 GLN e 183 ASN f 88 ASN g 94 GLN h 94 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN q 88 ASN q 108 GLN r 183 ASN s 94 GLN u 94 GLN v 88 ASN w 94 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.114957 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.101842 restraints weight = 81665.567| |-----------------------------------------------------------------------------| r_work (start): 0.3050 rms_B_bonded: 1.13 r_work: 0.2962 rms_B_bonded: 1.39 restraints_weight: 0.5000 r_work: 0.2856 rms_B_bonded: 2.37 restraints_weight: 0.2500 r_work (final): 0.2856 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8743 moved from start: 0.2050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 80280 Z= 0.256 Angle : 0.622 8.174 110100 Z= 0.332 Chirality : 0.052 0.138 12240 Planarity : 0.005 0.032 14460 Dihedral : 4.531 17.216 10860 Min Nonbonded Distance : 2.618 Molprobity Statistics. All-atom Clashscore : 3.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 4.59 % Allowed : 9.42 % Favored : 85.99 % 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: -0.71 (0.08), residues: 9960 helix: -2.88 (0.14), residues: 780 sheet: -0.18 (0.08), residues: 3840 loop : -0.17 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A 68 HIS 0.004 0.001 HIS 0 95 PHE 0.016 0.003 PHE u 202 TYR 0.019 0.002 TYR O 195 ARG 0.004 0.001 ARG Z 132 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1934 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 391 poor density : 1543 time to evaluate : 6.650 Fit side-chains REVERT: B 219 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7459 (pm20) REVERT: B 225 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8541 (mtp) REVERT: C 227 ARG cc_start: 0.8931 (ppt170) cc_final: 0.8666 (ptm-80) REVERT: C 232 LYS cc_start: 0.7260 (mmtt) cc_final: 0.6665 (mppt) REVERT: D 161 ARG cc_start: 0.9024 (OUTLIER) cc_final: 0.8310 (ptt-90) REVERT: D 170 MET cc_start: 0.9255 (ttp) cc_final: 0.8778 (ttp) REVERT: D 225 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: E 214 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8496 (mt-10) REVERT: E 219 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7432 (pm20) REVERT: F 219 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7456 (pm20) REVERT: F 225 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8545 (mtp) REVERT: G 227 ARG cc_start: 0.8925 (ppt170) cc_final: 0.8688 (ptm-80) REVERT: G 232 LYS cc_start: 0.7258 (mmtt) cc_final: 0.6669 (mppt) REVERT: H 161 ARG cc_start: 0.9023 (OUTLIER) cc_final: 0.8273 (ptt-90) REVERT: H 170 MET cc_start: 0.9242 (ttp) cc_final: 0.8788 (ttp) REVERT: H 225 MET cc_start: 0.9002 (OUTLIER) cc_final: 0.8590 (mtp) REVERT: I 144 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8325 (mm) REVERT: I 195 TYR cc_start: 0.9182 (OUTLIER) cc_final: 0.8854 (t80) REVERT: I 214 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8495 (mt-10) REVERT: J 225 MET cc_start: 0.8908 (OUTLIER) cc_final: 0.8552 (mtp) REVERT: K 227 ARG cc_start: 0.8928 (ppt170) cc_final: 0.8689 (ptm-80) REVERT: K 232 LYS cc_start: 0.7256 (mmtt) cc_final: 0.6659 (mppt) REVERT: L 161 ARG cc_start: 0.9023 (OUTLIER) cc_final: 0.8275 (ptt-90) REVERT: L 170 MET cc_start: 0.9246 (ttp) cc_final: 0.8792 (ttp) REVERT: L 225 MET cc_start: 0.8994 (OUTLIER) cc_final: 0.8601 (mtp) REVERT: M 144 ILE cc_start: 0.8844 (OUTLIER) cc_final: 0.8326 (mm) REVERT: M 195 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8851 (t80) REVERT: M 214 GLU cc_start: 0.8904 (mt-10) cc_final: 0.8523 (mt-10) REVERT: N 214 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8504 (mt-10) REVERT: N 219 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7440 (pm20) REVERT: O 232 LYS cc_start: 0.7254 (mmtt) cc_final: 0.6667 (mppt) REVERT: P 225 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8533 (mtp) REVERT: Q 214 GLU cc_start: 0.8850 (mt-10) cc_final: 0.8482 (mt-10) REVERT: Q 219 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7425 (pm20) REVERT: R 144 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8328 (mm) REVERT: R 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8848 (t80) REVERT: R 214 GLU cc_start: 0.8921 (mt-10) cc_final: 0.8518 (mt-10) REVERT: R 225 MET cc_start: 0.8962 (OUTLIER) cc_final: 0.8735 (mtp) REVERT: S 161 ARG cc_start: 0.8984 (OUTLIER) cc_final: 0.8262 (ptt-90) REVERT: S 170 MET cc_start: 0.9259 (ttp) cc_final: 0.8785 (ttp) REVERT: T 161 ARG cc_start: 0.9020 (OUTLIER) cc_final: 0.8275 (ptt-90) REVERT: T 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8777 (ttp) REVERT: T 225 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: U 214 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8500 (mt-10) REVERT: U 219 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7441 (pm20) REVERT: V 144 ILE cc_start: 0.8849 (OUTLIER) cc_final: 0.8326 (mm) REVERT: V 195 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8853 (t80) REVERT: V 214 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8502 (mt-10) REVERT: W 214 GLU cc_start: 0.8866 (mt-10) cc_final: 0.8513 (mt-10) REVERT: W 219 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7434 (pm20) REVERT: X 219 GLU cc_start: 0.7704 (OUTLIER) cc_final: 0.7446 (pm20) REVERT: X 225 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8550 (mtp) REVERT: Y 225 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8559 (mtp) REVERT: Z 232 LYS cc_start: 0.7251 (mmtt) cc_final: 0.6661 (mppt) REVERT: 0 161 ARG cc_start: 0.9022 (OUTLIER) cc_final: 0.8313 (ptt-90) REVERT: 0 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8774 (ttp) REVERT: 0 225 MET cc_start: 0.9004 (OUTLIER) cc_final: 0.8612 (mtp) REVERT: 1 144 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8321 (mm) REVERT: 1 195 TYR cc_start: 0.9182 (OUTLIER) cc_final: 0.8848 (t80) REVERT: 1 214 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8518 (mt-10) REVERT: 1 225 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8737 (mtp) REVERT: 2 225 MET cc_start: 0.8907 (OUTLIER) cc_final: 0.8546 (mtp) REVERT: 3 227 ARG cc_start: 0.8927 (ppt170) cc_final: 0.8686 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7261 (mmtt) cc_final: 0.6672 (mppt) REVERT: 4 161 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8314 (ptt-90) REVERT: 4 170 MET cc_start: 0.9257 (ttp) cc_final: 0.8784 (ttp) REVERT: 4 225 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8595 (mtp) REVERT: 5 144 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8322 (mm) REVERT: 5 195 TYR cc_start: 0.9184 (OUTLIER) cc_final: 0.8850 (t80) REVERT: 5 214 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8495 (mt-10) REVERT: 6 214 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8488 (mt-10) REVERT: 6 219 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7446 (pm20) REVERT: 7 214 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8484 (mt-10) REVERT: 7 219 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7439 (pm20) REVERT: 8 144 ILE cc_start: 0.8844 (OUTLIER) cc_final: 0.8324 (mm) REVERT: 8 195 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8851 (t80) REVERT: 8 214 GLU cc_start: 0.8913 (mt-10) cc_final: 0.8533 (mt-10) REVERT: 8 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8736 (mtp) REVERT: 9 161 ARG cc_start: 0.9024 (OUTLIER) cc_final: 0.8421 (ptt-90) REVERT: 9 170 MET cc_start: 0.9252 (ttp) cc_final: 0.8774 (ttp) REVERT: 9 225 MET cc_start: 0.9006 (OUTLIER) cc_final: 0.8592 (mtp) REVERT: a 225 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8559 (mtp) REVERT: b 232 LYS cc_start: 0.7249 (mmtt) cc_final: 0.6657 (mppt) REVERT: c 214 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8502 (mt-10) REVERT: c 219 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7409 (pm20) REVERT: d 219 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7441 (pm20) REVERT: d 225 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8541 (mtp) REVERT: f 161 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8418 (ptt-90) REVERT: f 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8778 (ttp) REVERT: f 225 MET cc_start: 0.8987 (OUTLIER) cc_final: 0.8585 (mtp) REVERT: g 144 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8325 (mm) REVERT: g 195 TYR cc_start: 0.9188 (OUTLIER) cc_final: 0.8856 (t80) REVERT: g 214 GLU cc_start: 0.8903 (mt-10) cc_final: 0.8517 (mt-10) REVERT: h 225 MET cc_start: 0.8907 (OUTLIER) cc_final: 0.8547 (mtp) REVERT: i 232 LYS cc_start: 0.7240 (mmtt) cc_final: 0.6647 (mppt) REVERT: j 161 ARG cc_start: 0.9019 (OUTLIER) cc_final: 0.8278 (ptt-90) REVERT: j 170 MET cc_start: 0.9257 (ttp) cc_final: 0.8785 (ttp) REVERT: j 225 MET cc_start: 0.9025 (OUTLIER) cc_final: 0.8679 (mtp) REVERT: k 144 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8320 (mm) REVERT: k 195 TYR cc_start: 0.9192 (OUTLIER) cc_final: 0.8858 (t80) REVERT: k 214 GLU cc_start: 0.8915 (mt-10) cc_final: 0.8508 (mt-10) REVERT: l 214 GLU cc_start: 0.8859 (mt-10) cc_final: 0.8505 (mt-10) REVERT: l 219 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7404 (pm20) REVERT: m 144 ILE cc_start: 0.8840 (OUTLIER) cc_final: 0.8326 (mm) REVERT: m 195 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8851 (t80) REVERT: m 214 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8514 (mt-10) REVERT: m 225 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8732 (mtp) REVERT: n 214 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8489 (mt-10) REVERT: n 219 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7430 (pm20) REVERT: o 219 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7467 (pm20) REVERT: o 225 MET cc_start: 0.8908 (OUTLIER) cc_final: 0.8551 (mtp) REVERT: p 227 ARG cc_start: 0.8931 (ptt180) cc_final: 0.8649 (ptm-80) REVERT: p 232 LYS cc_start: 0.7250 (mmtt) cc_final: 0.6639 (mppt) REVERT: q 161 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.8253 (ptt-90) REVERT: q 170 MET cc_start: 0.9256 (ttp) cc_final: 0.8781 (ttp) REVERT: q 225 MET cc_start: 0.9030 (OUTLIER) cc_final: 0.8684 (mtp) REVERT: s 219 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7514 (pm20) REVERT: s 225 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8551 (mtp) REVERT: t 214 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8500 (mt-10) REVERT: t 219 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.7389 (pm20) REVERT: u 144 ILE cc_start: 0.8839 (OUTLIER) cc_final: 0.8319 (mm) REVERT: u 195 TYR cc_start: 0.9187 (OUTLIER) cc_final: 0.8854 (t80) REVERT: u 214 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8522 (mt-10) REVERT: u 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8733 (mtp) REVERT: v 161 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8281 (ptt-90) REVERT: v 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8775 (ttp) REVERT: v 225 MET cc_start: 0.9030 (OUTLIER) cc_final: 0.8686 (mtp) REVERT: w 144 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8327 (mm) REVERT: w 195 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8852 (t80) REVERT: w 214 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8524 (mt-10) REVERT: w 225 MET cc_start: 0.8980 (OUTLIER) cc_final: 0.8754 (mtp) REVERT: x 214 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8495 (mt-10) REVERT: x 219 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7444 (pm20) outliers start: 391 outliers final: 254 residues processed: 1732 average time/residue: 1.6274 time to fit residues: 3700.1266 Evaluate side-chains 1840 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 337 poor density : 1503 time to evaluate : 6.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 219 GLU Chi-restraints excluded: chain B residue 225 MET Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 161 ARG Chi-restraints excluded: chain E residue 183 ASN Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 92 THR Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain J residue 225 MET Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 126 SER Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 92 THR Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 161 ARG Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 192 LEU Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain P residue 225 MET Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 161 ARG Chi-restraints excluded: chain Q residue 183 ASN Chi-restraints excluded: chain Q residue 192 LEU Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 144 ILE Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 126 SER Chi-restraints excluded: chain S residue 161 ARG Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 126 SER Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 161 ARG Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 192 LEU Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 92 THR Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 144 ILE Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 161 ARG Chi-restraints excluded: chain W residue 183 ASN Chi-restraints excluded: chain W residue 192 LEU Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain X residue 225 MET Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 126 SER Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 92 THR Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 144 ILE Chi-restraints excluded: chain 1 residue 167 THR Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 2 residue 225 MET Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 4 residue 230 SER Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 92 THR Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 144 ILE Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 161 ARG Chi-restraints excluded: chain 6 residue 183 ASN Chi-restraints excluded: chain 6 residue 192 LEU Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 161 ARG Chi-restraints excluded: chain 7 residue 183 ASN Chi-restraints excluded: chain 7 residue 192 LEU Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 92 THR Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 126 SER Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain 9 residue 230 SER Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 161 ARG Chi-restraints excluded: chain c residue 183 ASN Chi-restraints excluded: chain c residue 192 LEU Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain d residue 225 MET Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 126 SER Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 144 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain h residue 225 MET Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 144 ILE Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 183 ASN Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 92 THR Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 144 ILE Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 161 ARG Chi-restraints excluded: chain n residue 183 ASN Chi-restraints excluded: chain n residue 192 LEU Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain o residue 225 MET Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 126 SER Chi-restraints excluded: chain q residue 161 ARG Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 219 GLU Chi-restraints excluded: chain s residue 225 MET Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 161 ARG Chi-restraints excluded: chain t residue 183 ASN Chi-restraints excluded: chain t residue 192 LEU Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 92 THR Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 230 SER Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 92 THR Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 144 ILE Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 183 ASN Chi-restraints excluded: chain x residue 192 LEU Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 845 optimal weight: 0.2980 chunk 736 optimal weight: 8.9990 chunk 333 optimal weight: 6.9990 chunk 3 optimal weight: 4.9990 chunk 236 optimal weight: 2.9990 chunk 677 optimal weight: 10.0000 chunk 937 optimal weight: 10.0000 chunk 815 optimal weight: 2.9990 chunk 239 optimal weight: 6.9990 chunk 624 optimal weight: 6.9990 chunk 261 optimal weight: 9.9990 overall best weight: 3.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 183 ASN A 210 GLN B 94 GLN C 183 ASN C 210 GLN D 88 ASN F 94 GLN G 183 ASN G 210 GLN H 88 ASN I 94 GLN J 94 GLN K 183 ASN K 210 GLN L 88 ASN L 118 GLN M 94 GLN O 183 ASN O 210 GLN P 94 GLN R 94 GLN S 88 ASN T 88 ASN V 94 GLN X 94 GLN Y 94 GLN Z 183 ASN Z 210 GLN 0 88 ASN 1 94 GLN 2 94 GLN 3 183 ASN 3 210 GLN 4 88 ASN 5 94 GLN 8 94 GLN 9 88 ASN a 94 GLN b 183 ASN b 210 GLN d 94 GLN e 183 ASN e 210 GLN f 88 ASN g 94 GLN h 94 GLN i 183 ASN i 210 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN p 183 ASN p 210 GLN q 88 ASN r 183 ASN r 210 GLN s 94 GLN t 94 GLN u 94 GLN v 88 ASN w 94 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.114189 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.101103 restraints weight = 81482.926| |-----------------------------------------------------------------------------| r_work (start): 0.3039 rms_B_bonded: 1.13 r_work: 0.2949 rms_B_bonded: 1.39 restraints_weight: 0.5000 r_work: 0.2844 rms_B_bonded: 2.36 restraints_weight: 0.2500 r_work (final): 0.2844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8753 moved from start: 0.2120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 80280 Z= 0.304 Angle : 0.667 8.687 110100 Z= 0.359 Chirality : 0.054 0.144 12240 Planarity : 0.006 0.035 14460 Dihedral : 4.668 17.647 10860 Min Nonbonded Distance : 2.609 Molprobity Statistics. All-atom Clashscore : 2.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 4.60 % Allowed : 9.95 % Favored : 85.45 % 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: -0.80 (0.08), residues: 9960 helix: -2.95 (0.13), residues: 780 sheet: -0.26 (0.08), residues: 3840 loop : -0.21 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP p 68 HIS 0.005 0.001 HIS M 179 PHE 0.017 0.003 PHE u 202 TYR 0.023 0.002 TYR O 195 ARG 0.004 0.001 ARG o 120 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1922 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 392 poor density : 1530 time to evaluate : 6.701 Fit side-chains REVERT: A 232 LYS cc_start: 0.7218 (mmtt) cc_final: 0.6637 (mppt) REVERT: B 225 MET cc_start: 0.8952 (OUTLIER) cc_final: 0.8556 (mtp) REVERT: B 227 ARG cc_start: 0.8985 (ppt170) cc_final: 0.8742 (ppt170) REVERT: C 227 ARG cc_start: 0.8932 (ppt170) cc_final: 0.8664 (ptm-80) REVERT: C 232 LYS cc_start: 0.7218 (mmtt) cc_final: 0.6631 (mppt) REVERT: D 161 ARG cc_start: 0.9009 (OUTLIER) cc_final: 0.8451 (ptt-90) REVERT: D 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8703 (ttp) REVERT: D 225 MET cc_start: 0.9029 (OUTLIER) cc_final: 0.8641 (mtp) REVERT: E 214 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8495 (mt-10) REVERT: E 219 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7411 (pm20) REVERT: F 219 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.7439 (pm20) REVERT: F 225 MET cc_start: 0.8959 (OUTLIER) cc_final: 0.8568 (mtp) REVERT: F 227 ARG cc_start: 0.8987 (ppt170) cc_final: 0.8741 (ppt170) REVERT: G 227 ARG cc_start: 0.8925 (ppt170) cc_final: 0.8666 (ptm-80) REVERT: G 232 LYS cc_start: 0.7214 (mmtt) cc_final: 0.6627 (mppt) REVERT: H 161 ARG cc_start: 0.9003 (OUTLIER) cc_final: 0.8388 (ptt-90) REVERT: H 170 MET cc_start: 0.9246 (ttp) cc_final: 0.8684 (ttp) REVERT: H 225 MET cc_start: 0.9041 (OUTLIER) cc_final: 0.8632 (mtp) REVERT: I 144 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8218 (mm) REVERT: I 195 TYR cc_start: 0.9202 (OUTLIER) cc_final: 0.8867 (t80) REVERT: I 214 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8536 (mt-10) REVERT: J 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8567 (mtp) REVERT: J 227 ARG cc_start: 0.8982 (ppt170) cc_final: 0.8746 (ppt170) REVERT: K 227 ARG cc_start: 0.8925 (ppt170) cc_final: 0.8668 (ptm-80) REVERT: K 232 LYS cc_start: 0.7216 (mmtt) cc_final: 0.6625 (mppt) REVERT: L 161 ARG cc_start: 0.9004 (OUTLIER) cc_final: 0.8444 (ptt-90) REVERT: L 170 MET cc_start: 0.9244 (ttp) cc_final: 0.8685 (ttp) REVERT: L 225 MET cc_start: 0.9030 (OUTLIER) cc_final: 0.8640 (mtp) REVERT: M 144 ILE cc_start: 0.8839 (OUTLIER) cc_final: 0.8220 (mm) REVERT: M 195 TYR cc_start: 0.9203 (OUTLIER) cc_final: 0.8868 (t80) REVERT: M 214 GLU cc_start: 0.8939 (mt-10) cc_final: 0.8559 (mt-10) REVERT: N 214 GLU cc_start: 0.8898 (mt-10) cc_final: 0.8502 (mt-10) REVERT: N 219 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7412 (pm20) REVERT: O 232 LYS cc_start: 0.7218 (mmtt) cc_final: 0.6643 (mppt) REVERT: P 225 MET cc_start: 0.8953 (OUTLIER) cc_final: 0.8555 (mtp) REVERT: P 227 ARG cc_start: 0.8988 (ppt170) cc_final: 0.8749 (ppt170) REVERT: Q 170 MET cc_start: 0.9041 (ttp) cc_final: 0.8600 (ttp) REVERT: Q 214 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8493 (mt-10) REVERT: Q 219 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7394 (pm20) REVERT: R 144 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8226 (mm) REVERT: R 195 TYR cc_start: 0.9201 (OUTLIER) cc_final: 0.8865 (t80) REVERT: R 214 GLU cc_start: 0.8955 (mt-10) cc_final: 0.8559 (mt-10) REVERT: R 225 MET cc_start: 0.9016 (OUTLIER) cc_final: 0.8807 (mtp) REVERT: S 161 ARG cc_start: 0.8987 (OUTLIER) cc_final: 0.8260 (ptt-90) REVERT: S 170 MET cc_start: 0.9259 (ttp) cc_final: 0.8715 (ttp) REVERT: S 225 MET cc_start: 0.9029 (OUTLIER) cc_final: 0.8635 (mtp) REVERT: T 161 ARG cc_start: 0.9003 (OUTLIER) cc_final: 0.8446 (ptt-90) REVERT: T 170 MET cc_start: 0.9247 (ttp) cc_final: 0.8702 (ttp) REVERT: T 225 MET cc_start: 0.9045 (OUTLIER) cc_final: 0.8638 (mtp) REVERT: U 214 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8507 (mt-10) REVERT: U 219 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7411 (pm20) REVERT: V 144 ILE cc_start: 0.8840 (OUTLIER) cc_final: 0.8218 (mm) REVERT: V 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8868 (t80) REVERT: V 214 GLU cc_start: 0.8938 (mt-10) cc_final: 0.8542 (mt-10) REVERT: W 214 GLU cc_start: 0.8909 (mt-10) cc_final: 0.8515 (mt-10) REVERT: W 219 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7406 (pm20) REVERT: X 219 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7428 (pm20) REVERT: X 225 MET cc_start: 0.8958 (OUTLIER) cc_final: 0.8561 (mtp) REVERT: X 227 ARG cc_start: 0.8987 (ppt170) cc_final: 0.8745 (ppt170) REVERT: Y 225 MET cc_start: 0.8964 (OUTLIER) cc_final: 0.8580 (mtp) REVERT: Z 232 LYS cc_start: 0.7217 (mmtt) cc_final: 0.6639 (mppt) REVERT: 0 161 ARG cc_start: 0.9003 (OUTLIER) cc_final: 0.8385 (ptt-90) REVERT: 0 170 MET cc_start: 0.9246 (ttp) cc_final: 0.8696 (ttp) REVERT: 0 225 MET cc_start: 0.9025 (OUTLIER) cc_final: 0.8652 (mtp) REVERT: 1 144 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8327 (mm) REVERT: 1 195 TYR cc_start: 0.9201 (OUTLIER) cc_final: 0.8869 (t80) REVERT: 1 214 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8549 (mt-10) REVERT: 1 225 MET cc_start: 0.9019 (OUTLIER) cc_final: 0.8812 (mtp) REVERT: 2 225 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8570 (mtp) REVERT: 2 227 ARG cc_start: 0.8988 (ppt170) cc_final: 0.8748 (ppt170) REVERT: 3 227 ARG cc_start: 0.8920 (ppt170) cc_final: 0.8660 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7218 (mmtt) cc_final: 0.6636 (mppt) REVERT: 4 161 ARG cc_start: 0.9003 (OUTLIER) cc_final: 0.8503 (ptt-90) REVERT: 4 170 MET cc_start: 0.9250 (ttp) cc_final: 0.8705 (ttp) REVERT: 4 225 MET cc_start: 0.9025 (OUTLIER) cc_final: 0.8636 (mtp) REVERT: 5 144 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8328 (mm) REVERT: 5 195 TYR cc_start: 0.9203 (OUTLIER) cc_final: 0.8865 (t80) REVERT: 5 214 GLU cc_start: 0.8945 (mt-10) cc_final: 0.8539 (mt-10) REVERT: 6 214 GLU cc_start: 0.8891 (mt-10) cc_final: 0.8493 (mt-10) REVERT: 6 219 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7417 (pm20) REVERT: 7 214 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8499 (mt-10) REVERT: 7 219 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7411 (pm20) REVERT: 8 144 ILE cc_start: 0.8838 (OUTLIER) cc_final: 0.8218 (mm) REVERT: 8 195 TYR cc_start: 0.9205 (OUTLIER) cc_final: 0.8865 (t80) REVERT: 8 214 GLU cc_start: 0.8940 (mt-10) cc_final: 0.8557 (mt-10) REVERT: 8 225 MET cc_start: 0.9016 (OUTLIER) cc_final: 0.8810 (mtp) REVERT: 9 161 ARG cc_start: 0.9007 (OUTLIER) cc_final: 0.8441 (ptt-90) REVERT: 9 170 MET cc_start: 0.9247 (ttp) cc_final: 0.8697 (ttp) REVERT: 9 225 MET cc_start: 0.9042 (OUTLIER) cc_final: 0.8633 (mtp) REVERT: a 225 MET cc_start: 0.8964 (OUTLIER) cc_final: 0.8582 (mtp) REVERT: b 232 LYS cc_start: 0.7217 (mmtt) cc_final: 0.6642 (mppt) REVERT: c 214 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8506 (mt-10) REVERT: c 219 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7411 (pm20) REVERT: d 219 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.7425 (pm20) REVERT: d 225 MET cc_start: 0.8962 (OUTLIER) cc_final: 0.8569 (mtp) REVERT: d 227 ARG cc_start: 0.8986 (ppt170) cc_final: 0.8746 (ppt170) REVERT: e 232 LYS cc_start: 0.7206 (mmtt) cc_final: 0.6626 (mppt) REVERT: f 161 ARG cc_start: 0.9000 (OUTLIER) cc_final: 0.8434 (ptt-90) REVERT: f 170 MET cc_start: 0.9246 (ttp) cc_final: 0.8702 (ttp) REVERT: f 225 MET cc_start: 0.9024 (OUTLIER) cc_final: 0.8634 (mtp) REVERT: g 144 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8222 (mm) REVERT: g 195 TYR cc_start: 0.9206 (OUTLIER) cc_final: 0.8873 (t80) REVERT: g 214 GLU cc_start: 0.8931 (mt-10) cc_final: 0.8543 (mt-10) REVERT: h 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8566 (mtp) REVERT: h 227 ARG cc_start: 0.8987 (ppt170) cc_final: 0.8749 (ppt170) REVERT: i 232 LYS cc_start: 0.7200 (mmtt) cc_final: 0.6615 (mppt) REVERT: j 161 ARG cc_start: 0.9003 (OUTLIER) cc_final: 0.8389 (ptt-90) REVERT: j 170 MET cc_start: 0.9255 (ttp) cc_final: 0.8702 (ttp) REVERT: j 225 MET cc_start: 0.9049 (OUTLIER) cc_final: 0.8737 (mtp) REVERT: k 144 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8326 (mm) REVERT: k 195 TYR cc_start: 0.9208 (OUTLIER) cc_final: 0.8874 (t80) REVERT: k 214 GLU cc_start: 0.8952 (mt-10) cc_final: 0.8553 (mt-10) REVERT: l 214 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8502 (mt-10) REVERT: l 219 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7417 (pm20) REVERT: m 144 ILE cc_start: 0.8838 (OUTLIER) cc_final: 0.8222 (mm) REVERT: m 195 TYR cc_start: 0.9200 (OUTLIER) cc_final: 0.8865 (t80) REVERT: m 214 GLU cc_start: 0.8949 (mt-10) cc_final: 0.8549 (mt-10) REVERT: m 225 MET cc_start: 0.9018 (OUTLIER) cc_final: 0.8812 (mtp) REVERT: n 170 MET cc_start: 0.9040 (ttp) cc_final: 0.8599 (ttp) REVERT: n 214 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8502 (mt-10) REVERT: n 219 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7398 (pm20) REVERT: o 219 GLU cc_start: 0.7652 (OUTLIER) cc_final: 0.7444 (pm20) REVERT: o 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8568 (mtp) REVERT: o 227 ARG cc_start: 0.8987 (ppt170) cc_final: 0.8748 (ppt170) REVERT: p 227 ARG cc_start: 0.8933 (ppt170) cc_final: 0.8659 (ptm-80) REVERT: p 232 LYS cc_start: 0.7203 (mmtt) cc_final: 0.6610 (mppt) REVERT: q 161 ARG cc_start: 0.8979 (OUTLIER) cc_final: 0.8252 (ptt-90) REVERT: q 170 MET cc_start: 0.9251 (ttp) cc_final: 0.8704 (ttp) REVERT: q 225 MET cc_start: 0.9049 (OUTLIER) cc_final: 0.8737 (mtp) REVERT: r 232 LYS cc_start: 0.7203 (mmtt) cc_final: 0.6619 (mppt) REVERT: s 219 GLU cc_start: 0.7771 (OUTLIER) cc_final: 0.7520 (pm20) REVERT: s 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8571 (mtp) REVERT: s 227 ARG cc_start: 0.8986 (ppt170) cc_final: 0.8742 (ppt170) REVERT: t 214 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8500 (mt-10) REVERT: t 219 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7399 (pm20) REVERT: u 144 ILE cc_start: 0.8844 (OUTLIER) cc_final: 0.8325 (mm) REVERT: u 195 TYR cc_start: 0.9205 (OUTLIER) cc_final: 0.8867 (t80) REVERT: u 214 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8551 (mt-10) REVERT: u 225 MET cc_start: 0.9015 (OUTLIER) cc_final: 0.8807 (mtp) REVERT: v 161 ARG cc_start: 0.9005 (OUTLIER) cc_final: 0.8391 (ptt-90) REVERT: v 170 MET cc_start: 0.9247 (ttp) cc_final: 0.8701 (ttp) REVERT: v 225 MET cc_start: 0.9052 (OUTLIER) cc_final: 0.8741 (mtp) REVERT: w 144 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8223 (mm) REVERT: w 195 TYR cc_start: 0.9203 (OUTLIER) cc_final: 0.8869 (t80) REVERT: w 214 GLU cc_start: 0.8932 (mt-10) cc_final: 0.8547 (mt-10) REVERT: w 225 MET cc_start: 0.9017 (OUTLIER) cc_final: 0.8808 (mtp) REVERT: x 214 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8498 (mt-10) REVERT: x 219 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7417 (pm20) outliers start: 392 outliers final: 263 residues processed: 1736 average time/residue: 1.6714 time to fit residues: 3827.6517 Evaluate side-chains 1851 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 346 poor density : 1505 time to evaluate : 6.573 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 225 MET Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 126 SER Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 161 ARG Chi-restraints excluded: chain E residue 183 ASN Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 92 THR Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain J residue 225 MET Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 126 SER Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 92 THR Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 161 ARG Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 192 LEU Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain P residue 225 MET Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 144 ILE Chi-restraints excluded: chain Q residue 161 ARG Chi-restraints excluded: chain Q residue 183 ASN Chi-restraints excluded: chain Q residue 192 LEU Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 144 ILE Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 126 SER Chi-restraints excluded: chain S residue 161 ARG Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 225 MET Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 126 SER Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 192 LEU Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 92 THR Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 144 ILE Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 144 ILE Chi-restraints excluded: chain W residue 161 ARG Chi-restraints excluded: chain W residue 183 ASN Chi-restraints excluded: chain W residue 192 LEU Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain X residue 225 MET Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 126 SER Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 92 THR Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 144 ILE Chi-restraints excluded: chain 1 residue 167 THR Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 2 residue 225 MET Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 126 SER Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 4 residue 230 SER Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 92 THR Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 144 ILE Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 161 ARG Chi-restraints excluded: chain 6 residue 183 ASN Chi-restraints excluded: chain 6 residue 192 LEU Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 144 ILE Chi-restraints excluded: chain 7 residue 161 ARG Chi-restraints excluded: chain 7 residue 183 ASN Chi-restraints excluded: chain 7 residue 192 LEU Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 92 THR Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 149 GLU Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 126 SER Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain 9 residue 230 SER Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 161 ARG Chi-restraints excluded: chain c residue 183 ASN Chi-restraints excluded: chain c residue 192 LEU Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain d residue 225 MET Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 126 SER Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 144 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain h residue 225 MET Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 126 SER Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 144 ILE Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 183 ASN Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 92 THR Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 144 ILE Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 144 ILE Chi-restraints excluded: chain n residue 161 ARG Chi-restraints excluded: chain n residue 183 ASN Chi-restraints excluded: chain n residue 192 LEU Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain o residue 225 MET Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 126 SER Chi-restraints excluded: chain q residue 161 ARG Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 219 GLU Chi-restraints excluded: chain s residue 225 MET Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 161 ARG Chi-restraints excluded: chain t residue 183 ASN Chi-restraints excluded: chain t residue 192 LEU Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 92 THR Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 126 SER Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 230 SER Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 92 THR Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 144 ILE Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 183 ASN Chi-restraints excluded: chain x residue 192 LEU Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 470 optimal weight: 9.9990 chunk 62 optimal weight: 9.9990 chunk 720 optimal weight: 10.0000 chunk 422 optimal weight: 9.9990 chunk 462 optimal weight: 1.9990 chunk 72 optimal weight: 0.9990 chunk 208 optimal weight: 7.9990 chunk 739 optimal weight: 0.9980 chunk 868 optimal weight: 10.0000 chunk 618 optimal weight: 0.9990 chunk 939 optimal weight: 0.3980 overall best weight: 1.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN B 94 GLN C 210 GLN D 88 ASN D 108 GLN F 94 GLN G 210 GLN H 88 ASN H 108 GLN I 94 GLN J 94 GLN K 210 GLN L 88 ASN L 108 GLN M 94 GLN O 210 GLN P 94 GLN R 94 GLN S 88 ASN S 108 GLN T 88 ASN T 108 GLN V 94 GLN X 94 GLN Y 94 GLN Z 210 GLN 0 88 ASN 0 108 GLN 1 94 GLN 2 94 GLN 2 210 GLN 3 210 GLN 4 88 ASN 4 108 GLN 5 94 GLN 8 94 GLN 9 88 ASN 9 108 GLN a 94 GLN b 210 GLN d 94 GLN e 210 GLN f 88 ASN g 94 GLN h 94 GLN i 210 GLN j 88 ASN j 108 GLN k 94 GLN m 94 GLN o 94 GLN p 210 GLN q 88 ASN q 108 GLN r 210 GLN s 94 GLN u 94 GLN v 88 ASN v 108 GLN w 94 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.117802 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3099 r_free = 0.3099 target = 0.104894 restraints weight = 81741.547| |-----------------------------------------------------------------------------| r_work (start): 0.3094 rms_B_bonded: 1.13 r_work: 0.3008 rms_B_bonded: 1.39 restraints_weight: 0.5000 r_work: 0.2905 rms_B_bonded: 2.38 restraints_weight: 0.2500 r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.2165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 80280 Z= 0.147 Angle : 0.528 6.987 110100 Z= 0.277 Chirality : 0.049 0.131 12240 Planarity : 0.004 0.031 14460 Dihedral : 4.263 15.965 10860 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 3.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 3.70 % Allowed : 11.41 % 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: -0.60 (0.08), residues: 9960 helix: -2.82 (0.14), residues: 780 sheet: -0.07 (0.08), residues: 3780 loop : -0.13 (0.08), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 68 HIS 0.002 0.001 HIS X 95 PHE 0.012 0.002 PHE K 78 TYR 0.011 0.001 TYR O 195 ARG 0.003 0.000 ARG Y 161 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1854 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 315 poor density : 1539 time to evaluate : 6.594 Fit side-chains REVERT: A 232 LYS cc_start: 0.7222 (mmtt) cc_final: 0.6633 (mppt) REVERT: B 225 MET cc_start: 0.8762 (OUTLIER) cc_final: 0.8445 (mtp) REVERT: B 227 ARG cc_start: 0.8950 (ppt170) cc_final: 0.8683 (ppt170) REVERT: C 227 ARG cc_start: 0.8956 (ppt170) cc_final: 0.8692 (ptm-80) REVERT: C 232 LYS cc_start: 0.7238 (mmtt) cc_final: 0.6638 (mppt) REVERT: D 170 MET cc_start: 0.9237 (ttp) cc_final: 0.8896 (ttp) REVERT: D 225 MET cc_start: 0.8983 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: E 170 MET cc_start: 0.8887 (ttp) cc_final: 0.8648 (ttp) REVERT: E 214 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8368 (mt-10) REVERT: F 225 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8453 (mtp) REVERT: F 227 ARG cc_start: 0.8951 (ppt170) cc_final: 0.8683 (ppt170) REVERT: G 227 ARG cc_start: 0.8929 (ppt170) cc_final: 0.8676 (ptm-80) REVERT: G 232 LYS cc_start: 0.7231 (mmtt) cc_final: 0.6635 (mppt) REVERT: H 170 MET cc_start: 0.9212 (ttp) cc_final: 0.8904 (ttp) REVERT: H 225 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8624 (mtp) REVERT: I 144 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8284 (mm) REVERT: I 195 TYR cc_start: 0.9116 (OUTLIER) cc_final: 0.8856 (t80) REVERT: I 214 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8371 (mt-10) REVERT: J 225 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8452 (mtp) REVERT: J 227 ARG cc_start: 0.8953 (ppt170) cc_final: 0.8691 (ppt170) REVERT: K 227 ARG cc_start: 0.8933 (ppt170) cc_final: 0.8677 (ptm-80) REVERT: K 232 LYS cc_start: 0.7232 (mmtt) cc_final: 0.6631 (mppt) REVERT: L 170 MET cc_start: 0.9218 (ttp) cc_final: 0.8910 (ttp) REVERT: L 225 MET cc_start: 0.8985 (OUTLIER) cc_final: 0.8605 (mtp) REVERT: M 144 ILE cc_start: 0.8794 (OUTLIER) cc_final: 0.8286 (mm) REVERT: M 195 TYR cc_start: 0.9113 (OUTLIER) cc_final: 0.8854 (t80) REVERT: M 214 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8389 (mt-10) REVERT: N 214 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8385 (mt-10) REVERT: O 232 LYS cc_start: 0.7221 (mmtt) cc_final: 0.6635 (mppt) REVERT: P 225 MET cc_start: 0.8759 (OUTLIER) cc_final: 0.8441 (mtp) REVERT: P 227 ARG cc_start: 0.8951 (ppt170) cc_final: 0.8688 (ppt170) REVERT: Q 170 MET cc_start: 0.8950 (ttp) cc_final: 0.8508 (ttp) REVERT: Q 214 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8376 (mt-10) REVERT: R 144 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8291 (mm) REVERT: R 195 TYR cc_start: 0.9115 (OUTLIER) cc_final: 0.8856 (t80) REVERT: R 214 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8388 (mt-10) REVERT: R 225 MET cc_start: 0.8859 (OUTLIER) cc_final: 0.8618 (mtp) REVERT: S 170 MET cc_start: 0.9234 (ttp) cc_final: 0.8894 (ttp) REVERT: S 225 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8632 (mtp) REVERT: T 170 MET cc_start: 0.9226 (ttp) cc_final: 0.8884 (ttp) REVERT: T 225 MET cc_start: 0.8990 (OUTLIER) cc_final: 0.8626 (mtp) REVERT: U 170 MET cc_start: 0.8943 (ttp) cc_final: 0.8505 (ttp) REVERT: U 214 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8385 (mt-10) REVERT: V 144 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8293 (mm) REVERT: V 195 TYR cc_start: 0.9111 (OUTLIER) cc_final: 0.8857 (t80) REVERT: V 214 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8389 (mt-10) REVERT: W 170 MET cc_start: 0.8951 (ttp) cc_final: 0.8515 (ttp) REVERT: W 214 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8391 (mt-10) REVERT: X 225 MET cc_start: 0.8762 (OUTLIER) cc_final: 0.8442 (mtp) REVERT: X 227 ARG cc_start: 0.8952 (ppt170) cc_final: 0.8689 (ppt170) REVERT: Y 225 MET cc_start: 0.8759 (OUTLIER) cc_final: 0.8473 (mtp) REVERT: Z 232 LYS cc_start: 0.7221 (mmtt) cc_final: 0.6638 (mppt) REVERT: 0 170 MET cc_start: 0.9229 (ttp) cc_final: 0.8885 (ttp) REVERT: 0 225 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: 1 144 ILE cc_start: 0.8805 (OUTLIER) cc_final: 0.8295 (mm) REVERT: 1 195 TYR cc_start: 0.9111 (OUTLIER) cc_final: 0.8855 (t80) REVERT: 1 214 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8383 (mt-10) REVERT: 1 225 MET cc_start: 0.8861 (OUTLIER) cc_final: 0.8619 (mtp) REVERT: 2 225 MET cc_start: 0.8771 (OUTLIER) cc_final: 0.8462 (mtp) REVERT: 2 227 ARG cc_start: 0.8947 (ppt170) cc_final: 0.8682 (ppt170) REVERT: 3 227 ARG cc_start: 0.8927 (ppt170) cc_final: 0.8668 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7234 (mmtt) cc_final: 0.6636 (mppt) REVERT: 4 170 MET cc_start: 0.9231 (ttp) cc_final: 0.8889 (ttp) REVERT: 4 225 MET cc_start: 0.8980 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: 5 144 ILE cc_start: 0.8806 (OUTLIER) cc_final: 0.8293 (mm) REVERT: 5 195 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8861 (t80) REVERT: 5 214 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8375 (mt-10) REVERT: 6 170 MET cc_start: 0.8954 (ttp) cc_final: 0.8516 (ttp) REVERT: 6 214 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8370 (mt-10) REVERT: 7 170 MET cc_start: 0.8965 (ttp) cc_final: 0.8553 (ttp) REVERT: 7 214 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8376 (mt-10) REVERT: 8 144 ILE cc_start: 0.8802 (OUTLIER) cc_final: 0.8281 (mm) REVERT: 8 195 TYR cc_start: 0.9117 (OUTLIER) cc_final: 0.8856 (t80) REVERT: 8 214 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8390 (mt-10) REVERT: 8 225 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8615 (mtp) REVERT: 9 161 ARG cc_start: 0.9014 (OUTLIER) cc_final: 0.8145 (ptt-90) REVERT: 9 170 MET cc_start: 0.9229 (ttp) cc_final: 0.8887 (ttp) REVERT: 9 225 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: a 225 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.8467 (mtp) REVERT: b 232 LYS cc_start: 0.7219 (mmtt) cc_final: 0.6632 (mppt) REVERT: c 170 MET cc_start: 0.8978 (ttp) cc_final: 0.8572 (ttp) REVERT: c 214 GLU cc_start: 0.8738 (mt-10) cc_final: 0.8379 (mt-10) REVERT: d 225 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8441 (mtp) REVERT: d 227 ARG cc_start: 0.8948 (ppt170) cc_final: 0.8683 (ppt170) REVERT: e 232 LYS cc_start: 0.7207 (mmtt) cc_final: 0.6623 (mppt) REVERT: f 161 ARG cc_start: 0.9007 (OUTLIER) cc_final: 0.8146 (ptt-90) REVERT: f 170 MET cc_start: 0.9234 (ttp) cc_final: 0.8896 (ttp) REVERT: f 225 MET cc_start: 0.8978 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: g 144 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8292 (mm) REVERT: g 195 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8859 (t80) REVERT: g 214 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8393 (mt-10) REVERT: h 225 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8452 (mtp) REVERT: h 227 ARG cc_start: 0.8948 (ppt170) cc_final: 0.8686 (ppt170) REVERT: i 232 LYS cc_start: 0.7200 (mmtt) cc_final: 0.6605 (mppt) REVERT: j 170 MET cc_start: 0.9237 (ttp) cc_final: 0.8900 (ttp) REVERT: j 225 MET cc_start: 0.8898 (OUTLIER) cc_final: 0.8561 (mtp) REVERT: k 144 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8294 (mm) REVERT: k 195 TYR cc_start: 0.9121 (OUTLIER) cc_final: 0.8863 (t80) REVERT: k 214 GLU cc_start: 0.8800 (mt-10) cc_final: 0.8391 (mt-10) REVERT: l 170 MET cc_start: 0.8962 (ttp) cc_final: 0.8546 (ttp) REVERT: l 214 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8391 (mt-10) REVERT: m 144 ILE cc_start: 0.8795 (OUTLIER) cc_final: 0.8291 (mm) REVERT: m 195 TYR cc_start: 0.9112 (OUTLIER) cc_final: 0.8857 (t80) REVERT: m 214 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8381 (mt-10) REVERT: m 225 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8617 (mtp) REVERT: n 170 MET cc_start: 0.8947 (ttp) cc_final: 0.8509 (ttp) REVERT: n 214 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8387 (mt-10) REVERT: o 225 MET cc_start: 0.8771 (OUTLIER) cc_final: 0.8457 (mtp) REVERT: o 227 ARG cc_start: 0.8946 (ppt170) cc_final: 0.8684 (ppt170) REVERT: p 227 ARG cc_start: 0.8957 (ppt170) cc_final: 0.8688 (ptm-80) REVERT: p 232 LYS cc_start: 0.7215 (mmtt) cc_final: 0.6609 (mppt) REVERT: q 170 MET cc_start: 0.9234 (ttp) cc_final: 0.8893 (ttp) REVERT: q 225 MET cc_start: 0.8878 (OUTLIER) cc_final: 0.8535 (mtp) REVERT: r 232 LYS cc_start: 0.7212 (mmtt) cc_final: 0.6623 (mppt) REVERT: s 225 MET cc_start: 0.8766 (OUTLIER) cc_final: 0.8449 (mtp) REVERT: s 227 ARG cc_start: 0.8954 (ppt170) cc_final: 0.8691 (ppt170) REVERT: t 170 MET cc_start: 0.8880 (ttp) cc_final: 0.8639 (ttp) REVERT: t 214 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8388 (mt-10) REVERT: u 144 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8290 (mm) REVERT: u 195 TYR cc_start: 0.9116 (OUTLIER) cc_final: 0.8858 (t80) REVERT: u 214 GLU cc_start: 0.8783 (mt-10) cc_final: 0.8387 (mt-10) REVERT: u 225 MET cc_start: 0.8857 (OUTLIER) cc_final: 0.8615 (mtp) REVERT: v 170 MET cc_start: 0.9234 (ttp) cc_final: 0.8895 (ttp) REVERT: v 225 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8565 (mtp) REVERT: w 144 ILE cc_start: 0.8797 (OUTLIER) cc_final: 0.8291 (mm) REVERT: w 195 TYR cc_start: 0.9117 (OUTLIER) cc_final: 0.8856 (t80) REVERT: w 214 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8377 (mt-10) REVERT: w 225 MET cc_start: 0.8861 (OUTLIER) cc_final: 0.8619 (mtp) REVERT: x 170 MET cc_start: 0.8968 (ttp) cc_final: 0.8554 (ttp) REVERT: x 214 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8378 (mt-10) outliers start: 315 outliers final: 200 residues processed: 1708 average time/residue: 1.6329 time to fit residues: 3657.3469 Evaluate side-chains 1775 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 256 poor density : 1519 time to evaluate : 6.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 225 MET Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain J residue 225 MET Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 149 GLU Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 192 LEU Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain P residue 225 MET Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 192 LEU Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 144 ILE Chi-restraints excluded: chain R residue 149 GLU Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 225 MET Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 192 LEU Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 144 ILE Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 161 ARG Chi-restraints excluded: chain W residue 192 LEU Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 225 MET Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 144 ILE Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 2 residue 225 MET Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 144 ILE Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 192 LEU Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 192 LEU Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 149 GLU Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 183 ASN Chi-restraints excluded: chain c residue 192 LEU Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 225 MET Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 144 ILE Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain h residue 225 MET Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 144 ILE Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 183 ASN Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 144 ILE Chi-restraints excluded: chain m residue 149 GLU Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 192 LEU Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 225 MET Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 225 MET Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 192 LEU Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 144 ILE Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 192 LEU Chi-restraints excluded: chain x residue 195 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 577 optimal weight: 0.9980 chunk 530 optimal weight: 0.0980 chunk 861 optimal weight: 3.9990 chunk 549 optimal weight: 5.9990 chunk 419 optimal weight: 0.9980 chunk 522 optimal weight: 0.8980 chunk 629 optimal weight: 5.9990 chunk 813 optimal weight: 7.9990 chunk 614 optimal weight: 3.9990 chunk 282 optimal weight: 3.9990 chunk 363 optimal weight: 2.9990 overall best weight: 1.1982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN B 94 GLN B 210 GLN C 210 GLN D 88 ASN F 94 GLN F 210 GLN G 210 GLN H 88 ASN I 94 GLN J 94 GLN J 210 GLN K 210 GLN L 88 ASN M 94 GLN O 210 GLN P 94 GLN P 210 GLN R 94 GLN S 88 ASN S 108 GLN T 88 ASN T 108 GLN V 94 GLN X 94 GLN X 210 GLN Y 94 GLN Z 210 GLN 0 88 ASN 0 108 GLN 1 94 GLN 2 94 GLN 3 210 GLN 4 88 ASN 5 94 GLN 8 94 GLN 9 88 ASN 9 108 GLN a 94 GLN b 210 GLN d 94 GLN d 210 GLN e 210 GLN f 88 ASN g 94 GLN h 94 GLN h 210 GLN i 210 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN o 210 GLN p 210 GLN q 88 ASN q 108 GLN r 210 GLN s 94 GLN s 210 GLN u 94 GLN v 88 ASN w 94 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.118055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.105111 restraints weight = 81863.282| |-----------------------------------------------------------------------------| r_work (start): 0.3099 rms_B_bonded: 1.13 r_work: 0.3014 rms_B_bonded: 1.39 restraints_weight: 0.5000 r_work: 0.2911 rms_B_bonded: 2.38 restraints_weight: 0.2500 r_work (final): 0.2911 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8703 moved from start: 0.2177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 80280 Z= 0.151 Angle : 0.532 7.029 110100 Z= 0.277 Chirality : 0.049 0.130 12240 Planarity : 0.004 0.031 14460 Dihedral : 4.169 15.572 10860 Min Nonbonded Distance : 2.602 Molprobity Statistics. All-atom Clashscore : 3.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 3.72 % Allowed : 11.36 % Favored : 84.92 % 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: -0.55 (0.08), residues: 9960 helix: -2.82 (0.14), residues: 780 sheet: -0.04 (0.08), residues: 3780 loop : -0.08 (0.08), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP K 68 HIS 0.006 0.001 HIS 5 179 PHE 0.012 0.002 PHE i 78 TYR 0.012 0.001 TYR p 178 ARG 0.002 0.000 ARG a 161 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1843 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 317 poor density : 1526 time to evaluate : 6.668 Fit side-chains REVERT: A 232 LYS cc_start: 0.7210 (mmtt) cc_final: 0.6649 (mppt) REVERT: B 225 MET cc_start: 0.8758 (OUTLIER) cc_final: 0.8452 (mtp) REVERT: C 227 ARG cc_start: 0.8948 (ppt170) cc_final: 0.8687 (ptm-80) REVERT: C 232 LYS cc_start: 0.7240 (mmtt) cc_final: 0.6640 (mppt) REVERT: D 161 ARG cc_start: 0.9017 (OUTLIER) cc_final: 0.8169 (ptt-90) REVERT: D 164 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7551 (mp0) REVERT: D 170 MET cc_start: 0.9231 (ttp) cc_final: 0.8887 (ttp) REVERT: D 225 MET cc_start: 0.9015 (OUTLIER) cc_final: 0.8599 (mtp) REVERT: E 170 MET cc_start: 0.8871 (ttp) cc_final: 0.8613 (ttp) REVERT: E 214 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8385 (mt-10) REVERT: E 219 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7371 (pm20) REVERT: F 219 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7553 (pm20) REVERT: F 225 MET cc_start: 0.8761 (OUTLIER) cc_final: 0.8461 (mtp) REVERT: G 227 ARG cc_start: 0.8926 (ppt170) cc_final: 0.8673 (ptm-80) REVERT: G 232 LYS cc_start: 0.7233 (mmtt) cc_final: 0.6640 (mppt) REVERT: H 161 ARG cc_start: 0.9007 (OUTLIER) cc_final: 0.8167 (ptt-90) REVERT: H 164 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: H 170 MET cc_start: 0.9209 (ttp) cc_final: 0.8887 (ttp) REVERT: H 225 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: I 195 TYR cc_start: 0.9116 (OUTLIER) cc_final: 0.8862 (t80) REVERT: I 214 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8333 (mt-10) REVERT: J 225 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8451 (mtp) REVERT: K 227 ARG cc_start: 0.8934 (ppt170) cc_final: 0.8683 (ptm-80) REVERT: K 232 LYS cc_start: 0.7229 (mmtt) cc_final: 0.6633 (mppt) REVERT: L 161 ARG cc_start: 0.9011 (OUTLIER) cc_final: 0.8169 (ptt-90) REVERT: L 164 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: L 170 MET cc_start: 0.9215 (ttp) cc_final: 0.8893 (ttp) REVERT: L 225 MET cc_start: 0.9000 (OUTLIER) cc_final: 0.8581 (mtp) REVERT: M 195 TYR cc_start: 0.9112 (OUTLIER) cc_final: 0.8857 (t80) REVERT: M 214 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8340 (mt-10) REVERT: N 170 MET cc_start: 0.8905 (ttp) cc_final: 0.8490 (ttp) REVERT: N 214 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8399 (mt-10) REVERT: N 219 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7374 (pm20) REVERT: O 232 LYS cc_start: 0.7209 (mmtt) cc_final: 0.6643 (mppt) REVERT: P 225 MET cc_start: 0.8758 (OUTLIER) cc_final: 0.8454 (mtp) REVERT: Q 170 MET cc_start: 0.8935 (ttp) cc_final: 0.8474 (ttp) REVERT: Q 214 GLU cc_start: 0.8752 (mt-10) cc_final: 0.8389 (mt-10) REVERT: Q 219 GLU cc_start: 0.7782 (OUTLIER) cc_final: 0.7370 (pm20) REVERT: R 195 TYR cc_start: 0.9113 (OUTLIER) cc_final: 0.8856 (t80) REVERT: R 214 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8354 (mt-10) REVERT: R 225 MET cc_start: 0.8875 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: S 164 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7541 (mp0) REVERT: S 170 MET cc_start: 0.9228 (ttp) cc_final: 0.8882 (ttp) REVERT: T 161 ARG cc_start: 0.9013 (OUTLIER) cc_final: 0.8304 (ptt-90) REVERT: T 164 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7557 (mp0) REVERT: T 170 MET cc_start: 0.9232 (ttp) cc_final: 0.8889 (ttp) REVERT: T 225 MET cc_start: 0.9002 (OUTLIER) cc_final: 0.8603 (mtp) REVERT: U 170 MET cc_start: 0.8929 (ttp) cc_final: 0.8472 (ttp) REVERT: U 214 GLU cc_start: 0.8753 (mt-10) cc_final: 0.8394 (mt-10) REVERT: U 219 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7389 (pm20) REVERT: V 177 MET cc_start: 0.8353 (mmt) cc_final: 0.8124 (mpp) REVERT: V 195 TYR cc_start: 0.9110 (OUTLIER) cc_final: 0.8864 (t80) REVERT: V 214 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8355 (mt-10) REVERT: W 170 MET cc_start: 0.8937 (ttp) cc_final: 0.8480 (ttp) REVERT: W 214 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8402 (mt-10) REVERT: W 219 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7370 (pm20) REVERT: X 219 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7543 (pm20) REVERT: X 225 MET cc_start: 0.8756 (OUTLIER) cc_final: 0.8446 (mtp) REVERT: Y 225 MET cc_start: 0.8740 (OUTLIER) cc_final: 0.8475 (mtp) REVERT: Z 232 LYS cc_start: 0.7210 (mmtt) cc_final: 0.6643 (mppt) REVERT: 0 161 ARG cc_start: 0.9013 (OUTLIER) cc_final: 0.8301 (ptt-90) REVERT: 0 164 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: 0 170 MET cc_start: 0.9232 (ttp) cc_final: 0.8885 (ttp) REVERT: 0 225 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8583 (mtp) REVERT: 1 195 TYR cc_start: 0.9111 (OUTLIER) cc_final: 0.8856 (t80) REVERT: 1 214 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8334 (mt-10) REVERT: 1 225 MET cc_start: 0.8920 (OUTLIER) cc_final: 0.8675 (mtp) REVERT: 2 225 MET cc_start: 0.8766 (OUTLIER) cc_final: 0.8466 (mtp) REVERT: 3 227 ARG cc_start: 0.8929 (ppt170) cc_final: 0.8673 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7229 (mmtt) cc_final: 0.6638 (mppt) REVERT: 4 161 ARG cc_start: 0.9014 (OUTLIER) cc_final: 0.8165 (ptt-90) REVERT: 4 170 MET cc_start: 0.9227 (ttp) cc_final: 0.8883 (ttp) REVERT: 4 225 MET cc_start: 0.9011 (OUTLIER) cc_final: 0.8592 (mtp) REVERT: 5 195 TYR cc_start: 0.9118 (OUTLIER) cc_final: 0.8861 (t80) REVERT: 5 214 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8344 (mt-10) REVERT: 6 170 MET cc_start: 0.8937 (ttp) cc_final: 0.8478 (ttp) REVERT: 6 214 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8383 (mt-10) REVERT: 6 219 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7388 (pm20) REVERT: 7 170 MET cc_start: 0.8944 (ttp) cc_final: 0.8513 (ttp) REVERT: 7 214 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8401 (mt-10) REVERT: 7 219 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7374 (pm20) REVERT: 8 144 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8255 (mm) REVERT: 8 195 TYR cc_start: 0.9115 (OUTLIER) cc_final: 0.8859 (t80) REVERT: 8 214 GLU cc_start: 0.8734 (mt-10) cc_final: 0.8341 (mt-10) REVERT: 8 225 MET cc_start: 0.8918 (OUTLIER) cc_final: 0.8677 (mtp) REVERT: 9 161 ARG cc_start: 0.9015 (OUTLIER) cc_final: 0.8149 (ptt-90) REVERT: 9 170 MET cc_start: 0.9229 (ttp) cc_final: 0.8882 (ttp) REVERT: 9 225 MET cc_start: 0.9008 (OUTLIER) cc_final: 0.8600 (mtp) REVERT: a 225 MET cc_start: 0.8740 (OUTLIER) cc_final: 0.8477 (mtp) REVERT: b 232 LYS cc_start: 0.7211 (mmtt) cc_final: 0.6630 (mppt) REVERT: c 170 MET cc_start: 0.8949 (ttp) cc_final: 0.8518 (ttp) REVERT: c 214 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8391 (mt-10) REVERT: c 219 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7376 (pm20) REVERT: d 219 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7539 (pm20) REVERT: d 225 MET cc_start: 0.8755 (OUTLIER) cc_final: 0.8450 (mtp) REVERT: e 232 LYS cc_start: 0.7195 (mmtt) cc_final: 0.6613 (mppt) REVERT: f 161 ARG cc_start: 0.9012 (OUTLIER) cc_final: 0.8149 (ptt-90) REVERT: f 170 MET cc_start: 0.9232 (ttp) cc_final: 0.8887 (ttp) REVERT: f 225 MET cc_start: 0.9008 (OUTLIER) cc_final: 0.8589 (mtp) REVERT: g 195 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8863 (t80) REVERT: g 214 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8333 (mt-10) REVERT: h 225 MET cc_start: 0.8763 (OUTLIER) cc_final: 0.8463 (mtp) REVERT: i 232 LYS cc_start: 0.7191 (mmtt) cc_final: 0.6611 (mppt) REVERT: j 161 ARG cc_start: 0.9009 (OUTLIER) cc_final: 0.8295 (ptt-90) REVERT: j 170 MET cc_start: 0.9235 (ttp) cc_final: 0.8892 (ttp) REVERT: j 225 MET cc_start: 0.8966 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: k 195 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8864 (t80) REVERT: k 214 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8355 (mt-10) REVERT: l 170 MET cc_start: 0.8955 (ttp) cc_final: 0.8515 (ttp) REVERT: l 214 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8402 (mt-10) REVERT: l 219 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7389 (pm20) REVERT: m 195 TYR cc_start: 0.9109 (OUTLIER) cc_final: 0.8857 (t80) REVERT: m 214 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8352 (mt-10) REVERT: m 225 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8670 (mtp) REVERT: n 170 MET cc_start: 0.8931 (ttp) cc_final: 0.8464 (ttp) REVERT: n 214 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8388 (mt-10) REVERT: n 219 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7378 (pm20) REVERT: o 219 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7554 (pm20) REVERT: o 225 MET cc_start: 0.8767 (OUTLIER) cc_final: 0.8468 (mtp) REVERT: p 227 ARG cc_start: 0.8953 (ppt170) cc_final: 0.8683 (ptm-80) REVERT: p 232 LYS cc_start: 0.7221 (mmtt) cc_final: 0.6618 (mppt) REVERT: q 164 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7519 (mp0) REVERT: q 170 MET cc_start: 0.9233 (ttp) cc_final: 0.8885 (ttp) REVERT: q 225 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8590 (mtp) REVERT: r 232 LYS cc_start: 0.7202 (mmtt) cc_final: 0.6617 (mppt) REVERT: s 225 MET cc_start: 0.8759 (OUTLIER) cc_final: 0.8452 (mtp) REVERT: t 170 MET cc_start: 0.8857 (ttp) cc_final: 0.8588 (ttp) REVERT: t 214 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8386 (mt-10) REVERT: t 219 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7375 (pm20) REVERT: u 195 TYR cc_start: 0.9114 (OUTLIER) cc_final: 0.8856 (t80) REVERT: u 214 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8336 (mt-10) REVERT: u 225 MET cc_start: 0.8918 (OUTLIER) cc_final: 0.8678 (mtp) REVERT: v 161 ARG cc_start: 0.9011 (OUTLIER) cc_final: 0.8300 (ptt-90) REVERT: v 170 MET cc_start: 0.9230 (ttp) cc_final: 0.8886 (ttp) REVERT: v 225 MET cc_start: 0.8964 (OUTLIER) cc_final: 0.8594 (mtp) REVERT: w 195 TYR cc_start: 0.9114 (OUTLIER) cc_final: 0.8855 (t80) REVERT: w 214 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8334 (mt-10) REVERT: w 225 MET cc_start: 0.8925 (OUTLIER) cc_final: 0.8682 (mtp) REVERT: x 170 MET cc_start: 0.8956 (ttp) cc_final: 0.8517 (ttp) REVERT: x 214 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8395 (mt-10) REVERT: x 219 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7382 (pm20) outliers start: 317 outliers final: 202 residues processed: 1680 average time/residue: 1.6695 time to fit residues: 3664.8615 Evaluate side-chains 1782 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 277 poor density : 1505 time to evaluate : 6.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 67 THR Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 225 MET Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 164 GLU Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 225 MET Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 164 GLU Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 225 MET Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain I residue 195 TYR Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain J residue 225 MET Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 164 GLU Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 225 MET Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 149 GLU Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain M residue 195 TYR Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 67 THR Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain P residue 225 MET Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 149 GLU Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 195 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 164 GLU Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 225 MET Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 149 GLU Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain V residue 195 TYR Chi-restraints excluded: chain V residue 226 ILE Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain X residue 225 MET Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 164 GLU Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 225 MET Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 149 GLU Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 195 TYR Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 67 THR Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 2 residue 225 MET Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 225 MET Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 149 GLU Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 144 ILE Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 195 TYR Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 225 MET Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain a residue 67 THR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 183 ASN Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain d residue 225 MET Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 225 MET Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 149 GLU Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain h residue 225 MET Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 225 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 149 GLU Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 149 GLU Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 195 TYR Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain o residue 225 MET Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 164 GLU Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 225 MET Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain r residue 226 ILE Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 225 MET Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 149 GLU Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 195 TYR Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 225 MET Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 149 GLU Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 195 TYR Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 144 ILE Chi-restraints excluded: chain x residue 161 ARG Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 6 optimal weight: 0.9990 chunk 499 optimal weight: 0.6980 chunk 576 optimal weight: 8.9990 chunk 435 optimal weight: 1.9990 chunk 423 optimal weight: 0.4980 chunk 754 optimal weight: 1.9990 chunk 591 optimal weight: 6.9990 chunk 183 optimal weight: 0.0570 chunk 455 optimal weight: 0.9990 chunk 244 optimal weight: 10.0000 chunk 530 optimal weight: 1.9990 overall best weight: 0.6502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN B 94 GLN C 210 GLN D 88 ASN E 94 GLN F 94 GLN G 210 GLN H 88 ASN I 94 GLN J 94 GLN K 210 GLN L 88 ASN M 94 GLN O 210 GLN P 94 GLN R 94 GLN S 88 ASN S 108 GLN T 88 ASN T 108 GLN V 94 GLN W 94 GLN X 94 GLN X 210 GLN Y 94 GLN Z 210 GLN 0 88 ASN 0 108 GLN 1 94 GLN 2 94 GLN 3 210 GLN 4 88 ASN 5 94 GLN 8 94 GLN 9 88 ASN 9 108 GLN a 94 GLN b 210 GLN d 94 GLN e 210 GLN f 88 ASN g 94 GLN h 94 GLN h 210 GLN i 210 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN o 210 GLN p 210 GLN q 88 ASN q 108 GLN r 210 GLN s 94 GLN u 94 GLN v 88 ASN w 94 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.120427 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3137 r_free = 0.3137 target = 0.107610 restraints weight = 82338.653| |-----------------------------------------------------------------------------| r_work (start): 0.3140 rms_B_bonded: 1.14 r_work: 0.3057 rms_B_bonded: 1.40 restraints_weight: 0.5000 r_work: 0.2956 rms_B_bonded: 2.39 restraints_weight: 0.2500 r_work (final): 0.2956 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.2272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 80280 Z= 0.126 Angle : 0.496 8.219 110100 Z= 0.256 Chirality : 0.049 0.128 12240 Planarity : 0.004 0.030 14460 Dihedral : 3.989 15.498 10860 Min Nonbonded Distance : 2.626 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Rotamer: Outliers : 3.26 % Allowed : 12.10 % Favored : 84.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.08), residues: 9960 helix: -2.80 (0.14), residues: 780 sheet: 0.35 (0.09), residues: 3480 loop : -0.23 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 68 HIS 0.003 0.001 HIS j 179 PHE 0.012 0.002 PHE O 78 TYR 0.010 0.001 TYR k 178 ARG 0.002 0.000 ARG N 161 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1848 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 278 poor density : 1570 time to evaluate : 6.572 Fit side-chains revert: symmetry clash REVERT: A 232 LYS cc_start: 0.7220 (mmtt) cc_final: 0.6642 (mppt) REVERT: B 219 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7572 (pm20) REVERT: C 227 ARG cc_start: 0.8919 (ppt170) cc_final: 0.8651 (ptm-80) REVERT: C 232 LYS cc_start: 0.7235 (mmtt) cc_final: 0.6637 (mppt) REVERT: D 161 ARG cc_start: 0.9006 (OUTLIER) cc_final: 0.8143 (ptt-90) REVERT: D 164 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7483 (mp0) REVERT: D 170 MET cc_start: 0.9192 (ttp) cc_final: 0.8880 (ttp) REVERT: E 214 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8271 (mt-10) REVERT: E 219 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7361 (pm20) REVERT: F 219 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7545 (pm20) REVERT: G 227 ARG cc_start: 0.8921 (ppt170) cc_final: 0.8671 (ptm-80) REVERT: G 232 LYS cc_start: 0.7244 (mmtt) cc_final: 0.6650 (mppt) REVERT: H 161 ARG cc_start: 0.8995 (OUTLIER) cc_final: 0.8232 (ptt-90) REVERT: H 164 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7460 (mp0) REVERT: H 170 MET cc_start: 0.9164 (ttp) cc_final: 0.8878 (ttp) REVERT: I 144 ILE cc_start: 0.8756 (OUTLIER) cc_final: 0.8257 (mm) REVERT: I 214 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8185 (mt-10) REVERT: K 227 ARG cc_start: 0.8921 (ppt170) cc_final: 0.8671 (ptm-80) REVERT: K 232 LYS cc_start: 0.7237 (mmtt) cc_final: 0.6640 (mppt) REVERT: L 161 ARG cc_start: 0.9001 (OUTLIER) cc_final: 0.8144 (ptt-90) REVERT: L 164 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7459 (mp0) REVERT: L 170 MET cc_start: 0.9170 (ttp) cc_final: 0.8883 (ttp) REVERT: M 214 GLU cc_start: 0.8611 (mt-10) cc_final: 0.8185 (mt-10) REVERT: N 170 MET cc_start: 0.8765 (ttp) cc_final: 0.8519 (ttp) REVERT: N 214 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8285 (mt-10) REVERT: N 219 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7376 (pm20) REVERT: O 232 LYS cc_start: 0.7213 (mmtt) cc_final: 0.6637 (mppt) REVERT: Q 170 MET cc_start: 0.8816 (ttp) cc_final: 0.8339 (ttp) REVERT: Q 214 GLU cc_start: 0.8611 (mt-10) cc_final: 0.8283 (mt-10) REVERT: Q 219 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: R 214 GLU cc_start: 0.8621 (mt-10) cc_final: 0.8215 (mt-10) REVERT: R 225 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8608 (mtp) REVERT: S 164 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7501 (mp0) REVERT: S 170 MET cc_start: 0.9188 (ttp) cc_final: 0.8875 (ttp) REVERT: T 161 ARG cc_start: 0.9014 (OUTLIER) cc_final: 0.8170 (ptt-90) REVERT: T 164 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7517 (mp0) REVERT: T 170 MET cc_start: 0.9200 (ttp) cc_final: 0.8889 (ttp) REVERT: U 170 MET cc_start: 0.8831 (ttp) cc_final: 0.8366 (ttp) REVERT: U 214 GLU cc_start: 0.8608 (mt-10) cc_final: 0.8284 (mt-10) REVERT: U 219 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7362 (pm20) REVERT: V 177 MET cc_start: 0.8403 (mmt) cc_final: 0.8134 (mpp) REVERT: V 214 GLU cc_start: 0.8626 (mt-10) cc_final: 0.8216 (mt-10) REVERT: W 170 MET cc_start: 0.8816 (ttp) cc_final: 0.8345 (ttp) REVERT: W 214 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8290 (mt-10) REVERT: W 219 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7366 (pm20) REVERT: X 219 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7524 (pm20) REVERT: Y 225 MET cc_start: 0.8665 (OUTLIER) cc_final: 0.8360 (mtp) REVERT: Z 232 LYS cc_start: 0.7210 (mmtt) cc_final: 0.6638 (mppt) REVERT: 0 161 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8278 (ptt-90) REVERT: 0 164 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7516 (mp0) REVERT: 0 170 MET cc_start: 0.9195 (ttp) cc_final: 0.8881 (ttp) REVERT: 1 177 MET cc_start: 0.7974 (mmt) cc_final: 0.7338 (mpp) REVERT: 1 214 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8186 (mt-10) REVERT: 1 225 MET cc_start: 0.8859 (OUTLIER) cc_final: 0.8605 (mtp) REVERT: 3 227 ARG cc_start: 0.8908 (ppt170) cc_final: 0.8655 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7242 (mmtt) cc_final: 0.6647 (mppt) REVERT: 4 161 ARG cc_start: 0.9006 (OUTLIER) cc_final: 0.8142 (ptt-90) REVERT: 4 164 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7486 (mp0) REVERT: 4 170 MET cc_start: 0.9187 (ttp) cc_final: 0.8871 (ttp) REVERT: 5 177 MET cc_start: 0.8382 (mmm) cc_final: 0.7959 (mpp) REVERT: 5 195 TYR cc_start: 0.9048 (OUTLIER) cc_final: 0.8845 (t80) REVERT: 5 214 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8199 (mt-10) REVERT: 6 170 MET cc_start: 0.8818 (ttp) cc_final: 0.8347 (ttp) REVERT: 6 214 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8277 (mt-10) REVERT: 6 219 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7379 (pm20) REVERT: 7 170 MET cc_start: 0.8906 (ttp) cc_final: 0.8475 (ttp) REVERT: 7 214 GLU cc_start: 0.8622 (mt-10) cc_final: 0.8292 (mt-10) REVERT: 7 219 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7341 (pm20) REVERT: 8 177 MET cc_start: 0.8213 (mmm) cc_final: 0.7786 (mpp) REVERT: 8 214 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8200 (mt-10) REVERT: 8 225 MET cc_start: 0.8846 (OUTLIER) cc_final: 0.8592 (mtp) REVERT: 9 161 ARG cc_start: 0.9004 (OUTLIER) cc_final: 0.8120 (ptt-90) REVERT: 9 164 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7503 (mp0) REVERT: 9 170 MET cc_start: 0.9197 (ttp) cc_final: 0.8884 (ttp) REVERT: a 225 MET cc_start: 0.8663 (OUTLIER) cc_final: 0.8364 (mtp) REVERT: b 232 LYS cc_start: 0.7207 (mmtt) cc_final: 0.6630 (mppt) REVERT: c 170 MET cc_start: 0.8914 (ttp) cc_final: 0.8490 (ttp) REVERT: c 214 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8288 (mt-10) REVERT: c 219 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7353 (pm20) REVERT: d 219 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: e 232 LYS cc_start: 0.7200 (mmtt) cc_final: 0.6624 (mppt) REVERT: f 161 ARG cc_start: 0.9008 (OUTLIER) cc_final: 0.8134 (ptt-90) REVERT: f 164 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7488 (mp0) REVERT: f 170 MET cc_start: 0.9190 (ttp) cc_final: 0.8881 (ttp) REVERT: g 195 TYR cc_start: 0.9051 (OUTLIER) cc_final: 0.8850 (t80) REVERT: g 214 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8187 (mt-10) REVERT: i 232 LYS cc_start: 0.7196 (mmtt) cc_final: 0.6613 (mppt) REVERT: j 161 ARG cc_start: 0.9014 (OUTLIER) cc_final: 0.8159 (ptt-90) REVERT: j 164 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7481 (mp0) REVERT: j 170 MET cc_start: 0.9194 (ttp) cc_final: 0.8884 (ttp) REVERT: k 195 TYR cc_start: 0.9047 (OUTLIER) cc_final: 0.8845 (t80) REVERT: k 214 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8202 (mt-10) REVERT: l 170 MET cc_start: 0.8894 (ttp) cc_final: 0.8457 (ttp) REVERT: l 214 GLU cc_start: 0.8627 (mt-10) cc_final: 0.8304 (mt-10) REVERT: l 219 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7346 (pm20) REVERT: m 214 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8210 (mt-10) REVERT: m 225 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8611 (mtp) REVERT: n 170 MET cc_start: 0.8812 (ttp) cc_final: 0.8336 (ttp) REVERT: n 214 GLU cc_start: 0.8605 (mt-10) cc_final: 0.8276 (mt-10) REVERT: n 219 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7378 (pm20) REVERT: o 219 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7548 (pm20) REVERT: p 227 ARG cc_start: 0.8911 (ppt170) cc_final: 0.8631 (ptm-80) REVERT: p 232 LYS cc_start: 0.7223 (mmtt) cc_final: 0.6618 (mppt) REVERT: q 164 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7461 (mp0) REVERT: q 170 MET cc_start: 0.9194 (ttp) cc_final: 0.8881 (ttp) REVERT: r 232 LYS cc_start: 0.7202 (mmtt) cc_final: 0.6624 (mppt) REVERT: t 214 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8280 (mt-10) REVERT: t 219 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7377 (pm20) REVERT: u 214 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8190 (mt-10) REVERT: u 225 MET cc_start: 0.8857 (OUTLIER) cc_final: 0.8607 (mtp) REVERT: v 161 ARG cc_start: 0.9016 (OUTLIER) cc_final: 0.8170 (ptt-90) REVERT: v 164 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7485 (mp0) REVERT: v 170 MET cc_start: 0.9195 (ttp) cc_final: 0.8883 (ttp) REVERT: w 214 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8191 (mt-10) REVERT: w 225 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8625 (mtp) REVERT: x 170 MET cc_start: 0.8905 (ttp) cc_final: 0.8472 (ttp) REVERT: x 214 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8290 (mt-10) REVERT: x 219 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7344 (pm20) outliers start: 278 outliers final: 166 residues processed: 1714 average time/residue: 1.6174 time to fit residues: 3624.3111 Evaluate side-chains 1750 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 217 poor density : 1533 time to evaluate : 6.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 219 GLU Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 164 GLU Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 164 GLU Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain H residue 226 ILE Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 164 GLU Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 164 GLU Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain T residue 226 ILE Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Y residue 225 MET Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 164 GLU Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 225 MET Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 164 GLU Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 5 residue 195 TYR Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 8 residue 225 MET Chi-restraints excluded: chain 8 residue 226 ILE Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 164 GLU Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain 9 residue 226 ILE Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain a residue 225 MET Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 164 GLU Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain g residue 195 TYR Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 164 GLU Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain k residue 195 TYR Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 225 MET Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 164 GLU Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain u residue 225 MET Chi-restraints excluded: chain u residue 226 ILE Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 907 optimal weight: 0.0270 chunk 790 optimal weight: 0.9990 chunk 548 optimal weight: 2.9990 chunk 6 optimal weight: 0.9980 chunk 441 optimal weight: 0.3980 chunk 578 optimal weight: 5.9990 chunk 93 optimal weight: 8.9990 chunk 902 optimal weight: 9.9990 chunk 295 optimal weight: 0.6980 chunk 211 optimal weight: 7.9990 chunk 340 optimal weight: 5.9990 overall best weight: 0.6240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN B 94 GLN B 210 GLN C 210 GLN E 94 GLN F 94 GLN F 210 GLN G 210 GLN H 88 ASN I 94 GLN J 94 GLN J 210 GLN K 210 GLN M 94 GLN N 94 GLN O 210 GLN P 94 GLN P 210 GLN R 94 GLN S 88 ASN T 88 ASN V 94 GLN W 94 GLN X 94 GLN Y 94 GLN Z 210 GLN 1 94 GLN 2 94 GLN 2 210 GLN 3 210 GLN 4 88 ASN 5 94 GLN 8 94 GLN a 94 GLN b 210 GLN d 94 GLN d 210 GLN e 210 GLN f 88 ASN g 94 GLN h 94 GLN i 210 GLN j 88 ASN k 94 GLN m 94 GLN o 94 GLN p 210 GLN r 210 GLN s 94 GLN s 210 GLN t 94 GLN u 94 GLN w 94 GLN x 94 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.121028 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3145 r_free = 0.3145 target = 0.108196 restraints weight = 82738.938| |-----------------------------------------------------------------------------| r_work (start): 0.3146 rms_B_bonded: 1.14 r_work: 0.3063 rms_B_bonded: 1.40 restraints_weight: 0.5000 r_work: 0.2963 rms_B_bonded: 2.40 restraints_weight: 0.2500 r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8661 moved from start: 0.2315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 80280 Z= 0.123 Angle : 0.492 6.614 110100 Z= 0.252 Chirality : 0.048 0.127 12240 Planarity : 0.004 0.036 14460 Dihedral : 3.918 15.580 10860 Min Nonbonded Distance : 2.626 Molprobity Statistics. All-atom Clashscore : 3.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 2.72 % Allowed : 13.17 % Favored : 84.11 % 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: -0.39 (0.08), residues: 9960 helix: -2.77 (0.14), residues: 780 sheet: 0.39 (0.09), residues: 3480 loop : -0.22 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 68 HIS 0.003 0.001 HIS 9 179 PHE 0.012 0.002 PHE 3 78 TYR 0.015 0.001 TYR Z 178 ARG 0.003 0.000 ARG E 161 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19920 Ramachandran restraints generated. 9960 Oldfield, 0 Emsley, 9960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1789 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 232 poor density : 1557 time to evaluate : 6.190 Fit side-chains REVERT: A 232 LYS cc_start: 0.7271 (mmtt) cc_final: 0.6672 (mppt) REVERT: B 219 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7558 (pm20) REVERT: C 227 ARG cc_start: 0.8915 (ppt170) cc_final: 0.8651 (ptm-80) REVERT: C 232 LYS cc_start: 0.7241 (mmtt) cc_final: 0.6657 (mppt) REVERT: D 161 ARG cc_start: 0.9006 (OUTLIER) cc_final: 0.8140 (ptt-90) REVERT: D 164 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7474 (mp0) REVERT: D 170 MET cc_start: 0.9169 (ttp) cc_final: 0.8854 (ttp) REVERT: E 214 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8214 (mt-10) REVERT: E 219 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7343 (pm20) REVERT: F 219 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7548 (pm20) REVERT: G 227 ARG cc_start: 0.8904 (ppt170) cc_final: 0.8641 (ptm-80) REVERT: G 232 LYS cc_start: 0.7255 (mmtt) cc_final: 0.6659 (mppt) REVERT: H 161 ARG cc_start: 0.8994 (OUTLIER) cc_final: 0.8229 (ptt-90) REVERT: H 164 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7433 (mp0) REVERT: H 170 MET cc_start: 0.9129 (ttp) cc_final: 0.8838 (ttp) REVERT: I 214 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8084 (mt-10) REVERT: K 227 ARG cc_start: 0.8901 (ppt170) cc_final: 0.8646 (ptm-80) REVERT: K 232 LYS cc_start: 0.7248 (mmtt) cc_final: 0.6650 (mppt) REVERT: L 161 ARG cc_start: 0.9011 (OUTLIER) cc_final: 0.8159 (ptt-90) REVERT: L 164 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7431 (mp0) REVERT: L 170 MET cc_start: 0.9127 (ttp) cc_final: 0.8837 (ttp) REVERT: M 214 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8087 (mt-10) REVERT: N 170 MET cc_start: 0.8723 (ttp) cc_final: 0.8473 (ttp) REVERT: N 214 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8225 (mt-10) REVERT: N 219 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7344 (pm20) REVERT: O 230 SER cc_start: 0.8075 (p) cc_final: 0.7860 (p) REVERT: O 232 LYS cc_start: 0.7275 (mmtt) cc_final: 0.6679 (mppt) REVERT: Q 170 MET cc_start: 0.8770 (ttp) cc_final: 0.8297 (ttp) REVERT: Q 214 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8247 (mt-10) REVERT: Q 219 GLU cc_start: 0.7781 (OUTLIER) cc_final: 0.7333 (pm20) REVERT: R 214 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8101 (mt-10) REVERT: R 225 MET cc_start: 0.8868 (mtp) cc_final: 0.8600 (mtp) REVERT: S 161 ARG cc_start: 0.9005 (OUTLIER) cc_final: 0.8207 (ptt-90) REVERT: S 164 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7504 (mp0) REVERT: S 170 MET cc_start: 0.9170 (ttp) cc_final: 0.8849 (ttp) REVERT: T 161 ARG cc_start: 0.9010 (OUTLIER) cc_final: 0.8159 (ptt-90) REVERT: T 164 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7475 (mp0) REVERT: T 170 MET cc_start: 0.9180 (ttp) cc_final: 0.8865 (ttp) REVERT: U 170 MET cc_start: 0.8780 (ttp) cc_final: 0.8305 (ttp) REVERT: U 214 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8228 (mt-10) REVERT: U 219 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: V 214 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8147 (mt-10) REVERT: W 170 MET cc_start: 0.8772 (ttp) cc_final: 0.8305 (ttp) REVERT: W 214 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8231 (mt-10) REVERT: W 219 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7334 (pm20) REVERT: X 219 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7528 (pm20) REVERT: Z 232 LYS cc_start: 0.7226 (mmtt) cc_final: 0.6655 (mppt) REVERT: 0 161 ARG cc_start: 0.9012 (OUTLIER) cc_final: 0.8158 (ptt-90) REVERT: 0 164 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7481 (mp0) REVERT: 0 170 MET cc_start: 0.9176 (ttp) cc_final: 0.8854 (ttp) REVERT: 1 177 MET cc_start: 0.7977 (mmt) cc_final: 0.7556 (mpp) REVERT: 1 214 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8080 (mt-10) REVERT: 1 225 MET cc_start: 0.8863 (mtp) cc_final: 0.8608 (mtp) REVERT: 3 227 ARG cc_start: 0.8901 (ppt170) cc_final: 0.8638 (ptm-80) REVERT: 3 232 LYS cc_start: 0.7250 (mmtt) cc_final: 0.6650 (mppt) REVERT: 4 161 ARG cc_start: 0.9007 (OUTLIER) cc_final: 0.8142 (ptt-90) REVERT: 4 164 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7439 (mp0) REVERT: 4 170 MET cc_start: 0.9172 (ttp) cc_final: 0.8854 (ttp) REVERT: 5 177 MET cc_start: 0.8315 (mmm) cc_final: 0.7916 (mpp) REVERT: 5 214 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8090 (mt-10) REVERT: 6 170 MET cc_start: 0.8772 (ttp) cc_final: 0.8301 (ttp) REVERT: 6 214 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8246 (mt-10) REVERT: 6 219 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7366 (pm20) REVERT: 7 170 MET cc_start: 0.8883 (ttp) cc_final: 0.8465 (ttp) REVERT: 7 214 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8233 (mt-10) REVERT: 7 219 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7344 (pm20) REVERT: 8 214 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8089 (mt-10) REVERT: 8 225 MET cc_start: 0.8848 (mtp) cc_final: 0.8578 (mtp) REVERT: 9 161 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.8117 (ptt-90) REVERT: 9 164 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: 9 170 MET cc_start: 0.9167 (ttp) cc_final: 0.8847 (ttp) REVERT: b 232 LYS cc_start: 0.7220 (mmtt) cc_final: 0.6640 (mppt) REVERT: c 170 MET cc_start: 0.8904 (ttp) cc_final: 0.8497 (ttp) REVERT: c 214 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8240 (mt-10) REVERT: c 219 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7361 (pm20) REVERT: d 219 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: e 232 LYS cc_start: 0.7257 (mmtt) cc_final: 0.6646 (mppt) REVERT: f 161 ARG cc_start: 0.9006 (OUTLIER) cc_final: 0.8133 (ptt-90) REVERT: f 164 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7443 (mp0) REVERT: f 170 MET cc_start: 0.9172 (ttp) cc_final: 0.8860 (ttp) REVERT: g 214 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8080 (mt-10) REVERT: i 230 SER cc_start: 0.8072 (p) cc_final: 0.7856 (p) REVERT: i 232 LYS cc_start: 0.7257 (mmtt) cc_final: 0.6656 (mppt) REVERT: j 161 ARG cc_start: 0.9015 (OUTLIER) cc_final: 0.8155 (ptt-90) REVERT: j 164 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7445 (mp0) REVERT: j 170 MET cc_start: 0.9170 (ttp) cc_final: 0.8854 (ttp) REVERT: k 214 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8107 (mt-10) REVERT: l 170 MET cc_start: 0.8886 (ttp) cc_final: 0.8465 (ttp) REVERT: l 214 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8258 (mt-10) REVERT: l 219 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7358 (pm20) REVERT: m 214 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8092 (mt-10) REVERT: m 225 MET cc_start: 0.8861 (mtp) cc_final: 0.8592 (mtp) REVERT: n 170 MET cc_start: 0.8757 (ttp) cc_final: 0.8275 (ttp) REVERT: n 214 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8227 (mt-10) REVERT: n 219 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7354 (pm20) REVERT: o 219 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7547 (pm20) REVERT: p 227 ARG cc_start: 0.8901 (ppt170) cc_final: 0.8625 (ptm-80) REVERT: p 232 LYS cc_start: 0.7230 (mmtt) cc_final: 0.6639 (mppt) REVERT: q 164 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7457 (mp0) REVERT: q 170 MET cc_start: 0.9166 (ttp) cc_final: 0.8847 (ttp) REVERT: r 232 LYS cc_start: 0.7216 (mmtt) cc_final: 0.6634 (mppt) REVERT: s 219 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7568 (pm20) REVERT: t 214 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8229 (mt-10) REVERT: t 219 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7356 (pm20) REVERT: u 214 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8097 (mt-10) REVERT: u 225 MET cc_start: 0.8858 (mtp) cc_final: 0.8593 (mtp) REVERT: v 161 ARG cc_start: 0.9017 (OUTLIER) cc_final: 0.8169 (ptt-90) REVERT: v 164 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7440 (mp0) REVERT: v 170 MET cc_start: 0.9173 (ttp) cc_final: 0.8854 (ttp) REVERT: w 214 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8069 (mt-10) REVERT: w 225 MET cc_start: 0.8852 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: x 170 MET cc_start: 0.8899 (ttp) cc_final: 0.8484 (ttp) REVERT: x 214 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8235 (mt-10) REVERT: x 219 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7359 (pm20) outliers start: 232 outliers final: 153 residues processed: 1688 average time/residue: 1.5615 time to fit residues: 3433.9923 Evaluate side-chains 1711 residues out of total 8520 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 195 poor density : 1516 time to evaluate : 5.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain B residue 195 TYR Chi-restraints excluded: chain B residue 219 GLU Chi-restraints excluded: chain C residue 67 THR Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 161 ARG Chi-restraints excluded: chain D residue 164 GLU Chi-restraints excluded: chain D residue 195 TYR Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 195 TYR Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain F residue 195 TYR Chi-restraints excluded: chain F residue 219 GLU Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 126 SER Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 161 ARG Chi-restraints excluded: chain H residue 164 GLU Chi-restraints excluded: chain H residue 195 TYR Chi-restraints excluded: chain I residue 67 THR Chi-restraints excluded: chain I residue 76 ASP Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 193 SER Chi-restraints excluded: chain J residue 195 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 219 GLU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 161 ARG Chi-restraints excluded: chain L residue 164 GLU Chi-restraints excluded: chain L residue 195 TYR Chi-restraints excluded: chain M residue 67 THR Chi-restraints excluded: chain M residue 76 ASP Chi-restraints excluded: chain M residue 126 SER Chi-restraints excluded: chain M residue 193 SER Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 195 TYR Chi-restraints excluded: chain N residue 219 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 126 SER Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain P residue 195 TYR Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 195 TYR Chi-restraints excluded: chain Q residue 219 GLU Chi-restraints excluded: chain R residue 67 THR Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 126 SER Chi-restraints excluded: chain R residue 193 SER Chi-restraints excluded: chain S residue 67 THR Chi-restraints excluded: chain S residue 161 ARG Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 195 TYR Chi-restraints excluded: chain S residue 226 ILE Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 161 ARG Chi-restraints excluded: chain T residue 164 GLU Chi-restraints excluded: chain T residue 195 TYR Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 183 ASN Chi-restraints excluded: chain U residue 195 TYR Chi-restraints excluded: chain U residue 219 GLU Chi-restraints excluded: chain V residue 67 THR Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 126 SER Chi-restraints excluded: chain V residue 193 SER Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain W residue 195 TYR Chi-restraints excluded: chain W residue 219 GLU Chi-restraints excluded: chain X residue 195 TYR Chi-restraints excluded: chain X residue 219 GLU Chi-restraints excluded: chain Y residue 67 THR Chi-restraints excluded: chain Y residue 195 TYR Chi-restraints excluded: chain Z residue 67 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 219 GLU Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 161 ARG Chi-restraints excluded: chain 0 residue 164 GLU Chi-restraints excluded: chain 0 residue 195 TYR Chi-restraints excluded: chain 1 residue 67 THR Chi-restraints excluded: chain 1 residue 76 ASP Chi-restraints excluded: chain 1 residue 126 SER Chi-restraints excluded: chain 1 residue 193 SER Chi-restraints excluded: chain 1 residue 226 ILE Chi-restraints excluded: chain 2 residue 195 TYR Chi-restraints excluded: chain 3 residue 67 THR Chi-restraints excluded: chain 3 residue 126 SER Chi-restraints excluded: chain 3 residue 219 GLU Chi-restraints excluded: chain 4 residue 67 THR Chi-restraints excluded: chain 4 residue 161 ARG Chi-restraints excluded: chain 4 residue 164 GLU Chi-restraints excluded: chain 4 residue 195 TYR Chi-restraints excluded: chain 5 residue 67 THR Chi-restraints excluded: chain 5 residue 76 ASP Chi-restraints excluded: chain 5 residue 126 SER Chi-restraints excluded: chain 5 residue 193 SER Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 195 TYR Chi-restraints excluded: chain 6 residue 219 GLU Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 195 TYR Chi-restraints excluded: chain 7 residue 219 GLU Chi-restraints excluded: chain 8 residue 67 THR Chi-restraints excluded: chain 8 residue 76 ASP Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 193 SER Chi-restraints excluded: chain 9 residue 67 THR Chi-restraints excluded: chain 9 residue 161 ARG Chi-restraints excluded: chain 9 residue 164 GLU Chi-restraints excluded: chain 9 residue 195 TYR Chi-restraints excluded: chain a residue 195 TYR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 126 SER Chi-restraints excluded: chain b residue 219 GLU Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 195 TYR Chi-restraints excluded: chain c residue 219 GLU Chi-restraints excluded: chain d residue 195 TYR Chi-restraints excluded: chain d residue 219 GLU Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 126 SER Chi-restraints excluded: chain e residue 219 GLU Chi-restraints excluded: chain f residue 67 THR Chi-restraints excluded: chain f residue 161 ARG Chi-restraints excluded: chain f residue 164 GLU Chi-restraints excluded: chain f residue 195 TYR Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 76 ASP Chi-restraints excluded: chain g residue 126 SER Chi-restraints excluded: chain g residue 193 SER Chi-restraints excluded: chain h residue 195 TYR Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 219 GLU Chi-restraints excluded: chain j residue 67 THR Chi-restraints excluded: chain j residue 161 ARG Chi-restraints excluded: chain j residue 164 GLU Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain k residue 67 THR Chi-restraints excluded: chain k residue 76 ASP Chi-restraints excluded: chain k residue 126 SER Chi-restraints excluded: chain k residue 193 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 195 TYR Chi-restraints excluded: chain l residue 219 GLU Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 76 ASP Chi-restraints excluded: chain m residue 126 SER Chi-restraints excluded: chain m residue 193 SER Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 195 TYR Chi-restraints excluded: chain n residue 219 GLU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 195 TYR Chi-restraints excluded: chain o residue 219 GLU Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 126 SER Chi-restraints excluded: chain p residue 219 GLU Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 164 GLU Chi-restraints excluded: chain q residue 195 TYR Chi-restraints excluded: chain q residue 226 ILE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 126 SER Chi-restraints excluded: chain r residue 219 GLU Chi-restraints excluded: chain s residue 195 TYR Chi-restraints excluded: chain s residue 219 GLU Chi-restraints excluded: chain t residue 67 THR Chi-restraints excluded: chain t residue 195 TYR Chi-restraints excluded: chain t residue 219 GLU Chi-restraints excluded: chain u residue 67 THR Chi-restraints excluded: chain u residue 76 ASP Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain u residue 193 SER Chi-restraints excluded: chain v residue 67 THR Chi-restraints excluded: chain v residue 161 ARG Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 195 TYR Chi-restraints excluded: chain w residue 67 THR Chi-restraints excluded: chain w residue 76 ASP Chi-restraints excluded: chain w residue 126 SER Chi-restraints excluded: chain w residue 193 SER Chi-restraints excluded: chain w residue 225 MET Chi-restraints excluded: chain w residue 226 ILE Chi-restraints excluded: chain x residue 67 THR Chi-restraints excluded: chain x residue 195 TYR Chi-restraints excluded: chain x residue 219 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 42 optimal weight: 3.9990 chunk 830 optimal weight: 0.9990 chunk 926 optimal weight: 8.9990 chunk 186 optimal weight: 0.6980 chunk 498 optimal weight: 0.5980 chunk 591 optimal weight: 10.0000 chunk 776 optimal weight: 0.5980 chunk 567 optimal weight: 0.5980 chunk 582 optimal weight: 10.0000 chunk 608 optimal weight: 4.9990 chunk 736 optimal weight: 7.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 GLN A 210 GLN B 94 GLN B 210 GLN C 94 GLN C 210 GLN E 94 GLN F 94 GLN F 210 GLN G 94 GLN G 210 GLN H 88 ASN I 94 GLN J 94 GLN J 210 GLN K 94 GLN K 210 GLN M 94 GLN N 94 GLN O 94 GLN O 210 GLN P 94 GLN P 210 GLN Q 94 GLN R 94 GLN R 108 GLN S 88 ASN S 183 ASN T 88 ASN U 94 GLN V 94 GLN W 94 GLN X 94 GLN Y 94 GLN Z 94 GLN Z 210 GLN 1 94 GLN 2 94 GLN 3 94 GLN 3 210 GLN 4 88 ASN 5 94 GLN 5 108 GLN 7 94 GLN a 94 GLN b 94 GLN b 210 GLN c 94 GLN d 94 GLN d 210 GLN e 94 GLN e 210 GLN h 94 GLN i 94 GLN i 210 GLN j 88 ASN k 94 GLN m 108 GLN n 94 GLN o 94 GLN p 94 GLN p 210 GLN r 94 GLN r 210 GLN s 94 GLN s 210 GLN t 94 GLN u 94 GLN w 94 GLN x 94 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3324 r_free = 0.3324 target = 0.121333 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3150 r_free = 0.3150 target = 0.108528 restraints weight = 83021.309| |-----------------------------------------------------------------------------| r_work (start): 0.3154 rms_B_bonded: 1.14 r_work: 0.3073 rms_B_bonded: 1.40 restraints_weight: 0.5000 r_work: 0.2974 rms_B_bonded: 2.39 restraints_weight: 0.2500 r_work (final): 0.2974 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8658 moved from start: 0.2336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 80280 Z= 0.126 Angle : 0.496 8.181 110100 Z= 0.254 Chirality : 0.048 0.128 12240 Planarity : 0.004 0.034 14460 Dihedral : 3.908 15.544 10860 Min Nonbonded Distance : 2.625 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Rotamer: Outliers : 2.50 % Allowed : 13.37 % Favored : 84.13 % 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: -0.36 (0.08), residues: 9960 helix: -2.76 (0.14), residues: 780 sheet: 0.41 (0.09), residues: 3480 loop : -0.20 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP K 68 HIS 0.003 0.001 HIS N 179 PHE 0.012 0.002 PHE b 78 TYR 0.017 0.001 TYR Z 178 ARG 0.003 0.000 ARG E 161 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 62604.54 seconds wall clock time: 1065 minutes 11.02 seconds (63911.02 seconds total)