Starting phenix.real_space_refine on Sat Sep 28 15:52:41 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.33 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/09_2024/7x7m_33041.cif" } resolution = 2.33 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 180 5.16 5 C 44700 2.51 5 N 12600 2.21 5 O 13140 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 960 residue(s): 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 70620 Number of models: 1 Model: "" Number of chains: 1 Chain: "1" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Restraints were copied for chains: 0, 3, 2, 5, 4, 7, 6, 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, y, x, z Time building chain proxies: 10.43, per 1000 atoms: 0.15 Number of scatterers: 70620 At special positions: 0 Unit cell: (177.02, 174.9, 172.78, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 180 16.00 O 13140 8.00 N 12600 7.00 C 44700 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 13.04 Conformation dependent library (CDL) restraints added in 7.2 seconds 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16680 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 120 sheets defined 55.8% alpha, 19.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.15 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG A 29 " --> pdb=" O ALA A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 46 No H-bonds generated for 'chain 'A' and resid 44 through 46' Processing helix chain 'A' and resid 55 through 57 No H-bonds generated for 'chain 'A' and resid 55 through 57' Processing helix chain 'A' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA A 62 " --> pdb=" O GLU A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 108 Processing helix chain 'A' and resid 120 through 127 Processing helix chain 'A' and resid 135 through 154 Processing helix chain 'B' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG B 29 " --> pdb=" O ALA B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 46 No H-bonds generated for 'chain 'B' and resid 44 through 46' Processing helix chain 'B' and resid 55 through 57 No H-bonds generated for 'chain 'B' and resid 55 through 57' Processing helix chain 'B' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA B 62 " --> pdb=" O GLU B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 108 Processing helix chain 'B' and resid 120 through 127 Processing helix chain 'B' and resid 135 through 154 Processing helix chain 'C' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 46 No H-bonds generated for 'chain 'C' and resid 44 through 46' Processing helix chain 'C' and resid 55 through 57 No H-bonds generated for 'chain 'C' and resid 55 through 57' Processing helix chain 'C' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA C 62 " --> pdb=" O GLU C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 108 Processing helix chain 'C' and resid 120 through 127 Processing helix chain 'C' and resid 135 through 154 Processing helix chain 'D' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 46 No H-bonds generated for 'chain 'D' and resid 44 through 46' Processing helix chain 'D' and resid 55 through 57 No H-bonds generated for 'chain 'D' and resid 55 through 57' Processing helix chain 'D' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 108 Processing helix chain 'D' and resid 120 through 127 Processing helix chain 'D' and resid 135 through 154 Processing helix chain 'E' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG E 29 " --> pdb=" O ALA E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 46 No H-bonds generated for 'chain 'E' and resid 44 through 46' Processing helix chain 'E' and resid 55 through 57 No H-bonds generated for 'chain 'E' and resid 55 through 57' Processing helix chain 'E' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA E 62 " --> pdb=" O GLU E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 108 Processing helix chain 'E' and resid 120 through 127 Processing helix chain 'E' and resid 135 through 154 Processing helix chain 'F' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 46 No H-bonds generated for 'chain 'F' and resid 44 through 46' Processing helix chain 'F' and resid 55 through 57 No H-bonds generated for 'chain 'F' and resid 55 through 57' Processing helix chain 'F' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 87 through 108 Processing helix chain 'F' and resid 120 through 127 Processing helix chain 'F' and resid 135 through 154 Processing helix chain 'Q' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG Q 29 " --> pdb=" O ALA Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 46 No H-bonds generated for 'chain 'Q' and resid 44 through 46' Processing helix chain 'Q' and resid 55 through 57 No H-bonds generated for 'chain 'Q' and resid 55 through 57' Processing helix chain 'Q' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA Q 62 " --> pdb=" O GLU Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 108 Processing helix chain 'Q' and resid 120 through 127 Processing helix chain 'Q' and resid 135 through 154 Processing helix chain 'b' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG b 29 " --> pdb=" O ALA b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 44 through 46 No H-bonds generated for 'chain 'b' and resid 44 through 46' Processing helix chain 'b' and resid 55 through 57 No H-bonds generated for 'chain 'b' and resid 55 through 57' Processing helix chain 'b' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA b 62 " --> pdb=" O GLU b 58 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 108 Processing helix chain 'b' and resid 120 through 127 Processing helix chain 'b' and resid 135 through 154 Processing helix chain 'm' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG m 29 " --> pdb=" O ALA m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 44 through 46 No H-bonds generated for 'chain 'm' and resid 44 through 46' Processing helix chain 'm' and resid 55 through 57 No H-bonds generated for 'chain 'm' and resid 55 through 57' Processing helix chain 'm' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 108 Processing helix chain 'm' and resid 120 through 127 Processing helix chain 'm' and resid 135 through 154 Processing helix chain 'x' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG x 29 " --> pdb=" O ALA x 25 " (cutoff:3.500A) Processing helix chain 'x' and resid 44 through 46 No H-bonds generated for 'chain 'x' and resid 44 through 46' Processing helix chain 'x' and resid 55 through 57 No H-bonds generated for 'chain 'x' and resid 55 through 57' Processing helix chain 'x' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA x 62 " --> pdb=" O GLU x 58 " (cutoff:3.500A) Processing helix chain 'x' and resid 87 through 108 Processing helix chain 'x' and resid 120 through 127 Processing helix chain 'x' and resid 135 through 154 Processing helix chain 'G' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG G 29 " --> pdb=" O ALA G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 46 No H-bonds generated for 'chain 'G' and resid 44 through 46' Processing helix chain 'G' and resid 55 through 57 No H-bonds generated for 'chain 'G' and resid 55 through 57' Processing helix chain 'G' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA G 62 " --> pdb=" O GLU G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 108 Processing helix chain 'G' and resid 120 through 127 Processing helix chain 'G' and resid 135 through 154 Processing helix chain 'R' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG R 29 " --> pdb=" O ALA R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 46 No H-bonds generated for 'chain 'R' and resid 44 through 46' Processing helix chain 'R' and resid 55 through 57 No H-bonds generated for 'chain 'R' and resid 55 through 57' Processing helix chain 'R' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) Processing helix chain 'R' and resid 87 through 108 Processing helix chain 'R' and resid 120 through 127 Processing helix chain 'R' and resid 135 through 154 Processing helix chain 'c' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 44 through 46 No H-bonds generated for 'chain 'c' and resid 44 through 46' Processing helix chain 'c' and resid 55 through 57 No H-bonds generated for 'chain 'c' and resid 55 through 57' Processing helix chain 'c' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA c 62 " --> pdb=" O GLU c 58 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 108 Processing helix chain 'c' and resid 120 through 127 Processing helix chain 'c' and resid 135 through 154 Processing helix chain 'n' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 44 through 46 No H-bonds generated for 'chain 'n' and resid 44 through 46' Processing helix chain 'n' and resid 55 through 57 No H-bonds generated for 'chain 'n' and resid 55 through 57' Processing helix chain 'n' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA n 62 " --> pdb=" O GLU n 58 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 108 Processing helix chain 'n' and resid 120 through 127 Processing helix chain 'n' and resid 135 through 154 Processing helix chain 'y' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG y 29 " --> pdb=" O ALA y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 44 through 46 No H-bonds generated for 'chain 'y' and resid 44 through 46' Processing helix chain 'y' and resid 55 through 57 No H-bonds generated for 'chain 'y' and resid 55 through 57' Processing helix chain 'y' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA y 62 " --> pdb=" O GLU y 58 " (cutoff:3.500A) Processing helix chain 'y' and resid 87 through 108 Processing helix chain 'y' and resid 120 through 127 Processing helix chain 'y' and resid 135 through 154 Processing helix chain 'H' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 46 No H-bonds generated for 'chain 'H' and resid 44 through 46' Processing helix chain 'H' and resid 55 through 57 No H-bonds generated for 'chain 'H' and resid 55 through 57' Processing helix chain 'H' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA H 62 " --> pdb=" O GLU H 58 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 108 Processing helix chain 'H' and resid 120 through 127 Processing helix chain 'H' and resid 135 through 154 Processing helix chain 'S' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG S 29 " --> pdb=" O ALA S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 46 No H-bonds generated for 'chain 'S' and resid 44 through 46' Processing helix chain 'S' and resid 55 through 57 No H-bonds generated for 'chain 'S' and resid 55 through 57' Processing helix chain 'S' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA S 62 " --> pdb=" O GLU S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 87 through 108 Processing helix chain 'S' and resid 120 through 127 Processing helix chain 'S' and resid 135 through 154 Processing helix chain 'd' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 46 No H-bonds generated for 'chain 'd' and resid 44 through 46' Processing helix chain 'd' and resid 55 through 57 No H-bonds generated for 'chain 'd' and resid 55 through 57' Processing helix chain 'd' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA d 62 " --> pdb=" O GLU d 58 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 108 Processing helix chain 'd' and resid 120 through 127 Processing helix chain 'd' and resid 135 through 154 Processing helix chain 'o' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG o 29 " --> pdb=" O ALA o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 44 through 46 No H-bonds generated for 'chain 'o' and resid 44 through 46' Processing helix chain 'o' and resid 55 through 57 No H-bonds generated for 'chain 'o' and resid 55 through 57' Processing helix chain 'o' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA o 62 " --> pdb=" O GLU o 58 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 108 Processing helix chain 'o' and resid 120 through 127 Processing helix chain 'o' and resid 135 through 154 Processing helix chain 'z' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG z 29 " --> pdb=" O ALA z 25 " (cutoff:3.500A) Processing helix chain 'z' and resid 44 through 46 No H-bonds generated for 'chain 'z' and resid 44 through 46' Processing helix chain 'z' and resid 55 through 57 No H-bonds generated for 'chain 'z' and resid 55 through 57' Processing helix chain 'z' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA z 62 " --> pdb=" O GLU z 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 87 through 108 Processing helix chain 'z' and resid 120 through 127 Processing helix chain 'z' and resid 135 through 154 Processing helix chain 'I' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG I 29 " --> pdb=" O ALA I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 46 No H-bonds generated for 'chain 'I' and resid 44 through 46' Processing helix chain 'I' and resid 55 through 57 No H-bonds generated for 'chain 'I' and resid 55 through 57' Processing helix chain 'I' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA I 62 " --> pdb=" O GLU I 58 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 108 Processing helix chain 'I' and resid 120 through 127 Processing helix chain 'I' and resid 135 through 154 Processing helix chain 'T' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG T 29 " --> pdb=" O ALA T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 46 No H-bonds generated for 'chain 'T' and resid 44 through 46' Processing helix chain 'T' and resid 55 through 57 No H-bonds generated for 'chain 'T' and resid 55 through 57' Processing helix chain 'T' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA T 62 " --> pdb=" O GLU T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 87 through 108 Processing helix chain 'T' and resid 120 through 127 Processing helix chain 'T' and resid 135 through 154 Processing helix chain 'e' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG e 29 " --> pdb=" O ALA e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 46 No H-bonds generated for 'chain 'e' and resid 44 through 46' Processing helix chain 'e' and resid 55 through 57 No H-bonds generated for 'chain 'e' and resid 55 through 57' Processing helix chain 'e' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA e 62 " --> pdb=" O GLU e 58 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 108 Processing helix chain 'e' and resid 120 through 127 Processing helix chain 'e' and resid 135 through 154 Processing helix chain 'p' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG p 29 " --> pdb=" O ALA p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 44 through 46 No H-bonds generated for 'chain 'p' and resid 44 through 46' Processing helix chain 'p' and resid 55 through 57 No H-bonds generated for 'chain 'p' and resid 55 through 57' Processing helix chain 'p' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA p 62 " --> pdb=" O GLU p 58 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 108 Processing helix chain 'p' and resid 120 through 127 Processing helix chain 'p' and resid 135 through 154 Processing helix chain '0' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 0 29 " --> pdb=" O ALA 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 44 through 46 No H-bonds generated for 'chain '0' and resid 44 through 46' Processing helix chain '0' and resid 55 through 57 No H-bonds generated for 'chain '0' and resid 55 through 57' Processing helix chain '0' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 0 62 " --> pdb=" O GLU 0 58 " (cutoff:3.500A) Processing helix chain '0' and resid 87 through 108 Processing helix chain '0' and resid 120 through 127 Processing helix chain '0' and resid 135 through 154 Processing helix chain 'J' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 46 No H-bonds generated for 'chain 'J' and resid 44 through 46' Processing helix chain 'J' and resid 55 through 57 No H-bonds generated for 'chain 'J' and resid 55 through 57' Processing helix chain 'J' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA J 62 " --> pdb=" O GLU J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 108 Processing helix chain 'J' and resid 120 through 127 Processing helix chain 'J' and resid 135 through 154 Processing helix chain 'U' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG U 29 " --> pdb=" O ALA U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 46 No H-bonds generated for 'chain 'U' and resid 44 through 46' Processing helix chain 'U' and resid 55 through 57 No H-bonds generated for 'chain 'U' and resid 55 through 57' Processing helix chain 'U' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA U 62 " --> pdb=" O GLU U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 108 Processing helix chain 'U' and resid 120 through 127 Processing helix chain 'U' and resid 135 through 154 Processing helix chain 'f' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 44 through 46 No H-bonds generated for 'chain 'f' and resid 44 through 46' Processing helix chain 'f' and resid 55 through 57 No H-bonds generated for 'chain 'f' and resid 55 through 57' Processing helix chain 'f' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA f 62 " --> pdb=" O GLU f 58 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 108 Processing helix chain 'f' and resid 120 through 127 Processing helix chain 'f' and resid 135 through 154 Processing helix chain 'q' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG q 29 " --> pdb=" O ALA q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 44 through 46 No H-bonds generated for 'chain 'q' and resid 44 through 46' Processing helix chain 'q' and resid 55 through 57 No H-bonds generated for 'chain 'q' and resid 55 through 57' Processing helix chain 'q' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA q 62 " --> pdb=" O GLU q 58 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 108 Processing helix chain 'q' and resid 120 through 127 Processing helix chain 'q' and resid 135 through 154 Processing helix chain '1' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 1 29 " --> pdb=" O ALA 1 25 " (cutoff:3.500A) Processing helix chain '1' and resid 44 through 46 No H-bonds generated for 'chain '1' and resid 44 through 46' Processing helix chain '1' and resid 55 through 57 No H-bonds generated for 'chain '1' and resid 55 through 57' Processing helix chain '1' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 1 62 " --> pdb=" O GLU 1 58 " (cutoff:3.500A) Processing helix chain '1' and resid 87 through 108 Processing helix chain '1' and resid 120 through 127 Processing helix chain '1' and resid 135 through 154 Processing helix chain 'K' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG K 29 " --> pdb=" O ALA K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 46 No H-bonds generated for 'chain 'K' and resid 44 through 46' Processing helix chain 'K' and resid 55 through 57 No H-bonds generated for 'chain 'K' and resid 55 through 57' Processing helix chain 'K' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA K 62 " --> pdb=" O GLU K 58 " (cutoff:3.500A) Processing helix chain 'K' and resid 87 through 108 Processing helix chain 'K' and resid 120 through 127 Processing helix chain 'K' and resid 135 through 154 Processing helix chain 'V' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG V 29 " --> pdb=" O ALA V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 46 No H-bonds generated for 'chain 'V' and resid 44 through 46' Processing helix chain 'V' and resid 55 through 57 No H-bonds generated for 'chain 'V' and resid 55 through 57' Processing helix chain 'V' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA V 62 " --> pdb=" O GLU V 58 " (cutoff:3.500A) Processing helix chain 'V' and resid 87 through 108 Processing helix chain 'V' and resid 120 through 127 Processing helix chain 'V' and resid 135 through 154 Processing helix chain 'g' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG g 29 " --> pdb=" O ALA g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 44 through 46 No H-bonds generated for 'chain 'g' and resid 44 through 46' Processing helix chain 'g' and resid 55 through 57 No H-bonds generated for 'chain 'g' and resid 55 through 57' Processing helix chain 'g' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA g 62 " --> pdb=" O GLU g 58 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 108 Processing helix chain 'g' and resid 120 through 127 Processing helix chain 'g' and resid 135 through 154 Processing helix chain 'r' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG r 29 " --> pdb=" O ALA r 25 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 46 No H-bonds generated for 'chain 'r' and resid 44 through 46' Processing helix chain 'r' and resid 55 through 57 No H-bonds generated for 'chain 'r' and resid 55 through 57' Processing helix chain 'r' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA r 62 " --> pdb=" O GLU r 58 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 108 Processing helix chain 'r' and resid 120 through 127 Processing helix chain 'r' and resid 135 through 154 Processing helix chain '2' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 2 29 " --> pdb=" O ALA 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 44 through 46 No H-bonds generated for 'chain '2' and resid 44 through 46' Processing helix chain '2' and resid 55 through 57 No H-bonds generated for 'chain '2' and resid 55 through 57' Processing helix chain '2' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 2 62 " --> pdb=" O GLU 2 58 " (cutoff:3.500A) Processing helix chain '2' and resid 87 through 108 Processing helix chain '2' and resid 120 through 127 Processing helix chain '2' and resid 135 through 154 Processing helix chain 'L' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 46 No H-bonds generated for 'chain 'L' and resid 44 through 46' Processing helix chain 'L' and resid 55 through 57 No H-bonds generated for 'chain 'L' and resid 55 through 57' Processing helix chain 'L' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA L 62 " --> pdb=" O GLU L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 87 through 108 Processing helix chain 'L' and resid 120 through 127 Processing helix chain 'L' and resid 135 through 154 Processing helix chain 'W' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG W 29 " --> pdb=" O ALA W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 46 No H-bonds generated for 'chain 'W' and resid 44 through 46' Processing helix chain 'W' and resid 55 through 57 No H-bonds generated for 'chain 'W' and resid 55 through 57' Processing helix chain 'W' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA W 62 " --> pdb=" O GLU W 58 " (cutoff:3.500A) Processing helix chain 'W' and resid 87 through 108 Processing helix chain 'W' and resid 120 through 127 Processing helix chain 'W' and resid 135 through 154 Processing helix chain 'h' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG h 29 " --> pdb=" O ALA h 25 " (cutoff:3.500A) Processing helix chain 'h' and resid 44 through 46 No H-bonds generated for 'chain 'h' and resid 44 through 46' Processing helix chain 'h' and resid 55 through 57 No H-bonds generated for 'chain 'h' and resid 55 through 57' Processing helix chain 'h' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA h 62 " --> pdb=" O GLU h 58 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 108 Processing helix chain 'h' and resid 120 through 127 Processing helix chain 'h' and resid 135 through 154 Processing helix chain 's' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG s 29 " --> pdb=" O ALA s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 44 through 46 No H-bonds generated for 'chain 's' and resid 44 through 46' Processing helix chain 's' and resid 55 through 57 No H-bonds generated for 'chain 's' and resid 55 through 57' Processing helix chain 's' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA s 62 " --> pdb=" O GLU s 58 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 108 Processing helix chain 's' and resid 120 through 127 Processing helix chain 's' and resid 135 through 154 Processing helix chain '3' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 3 29 " --> pdb=" O ALA 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 44 through 46 No H-bonds generated for 'chain '3' and resid 44 through 46' Processing helix chain '3' and resid 55 through 57 No H-bonds generated for 'chain '3' and resid 55 through 57' Processing helix chain '3' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 3 62 " --> pdb=" O GLU 3 58 " (cutoff:3.500A) Processing helix chain '3' and resid 87 through 108 Processing helix chain '3' and resid 120 through 127 Processing helix chain '3' and resid 135 through 154 Processing helix chain 'M' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG M 29 " --> pdb=" O ALA M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 46 No H-bonds generated for 'chain 'M' and resid 44 through 46' Processing helix chain 'M' and resid 55 through 57 No H-bonds generated for 'chain 'M' and resid 55 through 57' Processing helix chain 'M' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA M 62 " --> pdb=" O GLU M 58 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 108 Processing helix chain 'M' and resid 120 through 127 Processing helix chain 'M' and resid 135 through 154 Processing helix chain 'X' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG X 29 " --> pdb=" O ALA X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 46 No H-bonds generated for 'chain 'X' and resid 44 through 46' Processing helix chain 'X' and resid 55 through 57 No H-bonds generated for 'chain 'X' and resid 55 through 57' Processing helix chain 'X' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA X 62 " --> pdb=" O GLU X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 87 through 108 Processing helix chain 'X' and resid 120 through 127 Processing helix chain 'X' and resid 135 through 154 Processing helix chain 'i' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG i 29 " --> pdb=" O ALA i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 44 through 46 No H-bonds generated for 'chain 'i' and resid 44 through 46' Processing helix chain 'i' and resid 55 through 57 No H-bonds generated for 'chain 'i' and resid 55 through 57' Processing helix chain 'i' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA i 62 " --> pdb=" O GLU i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 108 Processing helix chain 'i' and resid 120 through 127 Processing helix chain 'i' and resid 135 through 154 Processing helix chain 't' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG t 29 " --> pdb=" O ALA t 25 " (cutoff:3.500A) Processing helix chain 't' and resid 44 through 46 No H-bonds generated for 'chain 't' and resid 44 through 46' Processing helix chain 't' and resid 55 through 57 No H-bonds generated for 'chain 't' and resid 55 through 57' Processing helix chain 't' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA t 62 " --> pdb=" O GLU t 58 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 108 Processing helix chain 't' and resid 120 through 127 Processing helix chain 't' and resid 135 through 154 Processing helix chain '4' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 4 29 " --> pdb=" O ALA 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 44 through 46 No H-bonds generated for 'chain '4' and resid 44 through 46' Processing helix chain '4' and resid 55 through 57 No H-bonds generated for 'chain '4' and resid 55 through 57' Processing helix chain '4' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 4 62 " --> pdb=" O GLU 4 58 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 108 Processing helix chain '4' and resid 120 through 127 Processing helix chain '4' and resid 135 through 154 Processing helix chain 'N' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG N 29 " --> pdb=" O ALA N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 46 No H-bonds generated for 'chain 'N' and resid 44 through 46' Processing helix chain 'N' and resid 55 through 57 No H-bonds generated for 'chain 'N' and resid 55 through 57' Processing helix chain 'N' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA N 62 " --> pdb=" O GLU N 58 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 108 Processing helix chain 'N' and resid 120 through 127 Processing helix chain 'N' and resid 135 through 154 Processing helix chain 'Y' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG Y 29 " --> pdb=" O ALA Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 46 No H-bonds generated for 'chain 'Y' and resid 44 through 46' Processing helix chain 'Y' and resid 55 through 57 No H-bonds generated for 'chain 'Y' and resid 55 through 57' Processing helix chain 'Y' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA Y 62 " --> pdb=" O GLU Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 87 through 108 Processing helix chain 'Y' and resid 120 through 127 Processing helix chain 'Y' and resid 135 through 154 Processing helix chain 'j' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 44 through 46 No H-bonds generated for 'chain 'j' and resid 44 through 46' Processing helix chain 'j' and resid 55 through 57 No H-bonds generated for 'chain 'j' and resid 55 through 57' Processing helix chain 'j' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA j 62 " --> pdb=" O GLU j 58 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 108 Processing helix chain 'j' and resid 120 through 127 Processing helix chain 'j' and resid 135 through 154 Processing helix chain 'u' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG u 29 " --> pdb=" O ALA u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 44 through 46 No H-bonds generated for 'chain 'u' and resid 44 through 46' Processing helix chain 'u' and resid 55 through 57 No H-bonds generated for 'chain 'u' and resid 55 through 57' Processing helix chain 'u' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA u 62 " --> pdb=" O GLU u 58 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 108 Processing helix chain 'u' and resid 120 through 127 Processing helix chain 'u' and resid 135 through 154 Processing helix chain '5' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 5 29 " --> pdb=" O ALA 5 25 " (cutoff:3.500A) Processing helix chain '5' and resid 44 through 46 No H-bonds generated for 'chain '5' and resid 44 through 46' Processing helix chain '5' and resid 55 through 57 No H-bonds generated for 'chain '5' and resid 55 through 57' Processing helix chain '5' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA 5 62 " --> pdb=" O GLU 5 58 " (cutoff:3.500A) Processing helix chain '5' and resid 87 through 108 Processing helix chain '5' and resid 120 through 127 Processing helix chain '5' and resid 135 through 154 Processing helix chain 'O' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG O 29 " --> pdb=" O ALA O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 46 No H-bonds generated for 'chain 'O' and resid 44 through 46' Processing helix chain 'O' and resid 55 through 57 No H-bonds generated for 'chain 'O' and resid 55 through 57' Processing helix chain 'O' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA O 62 " --> pdb=" O GLU O 58 " (cutoff:3.500A) Processing helix chain 'O' and resid 87 through 108 Processing helix chain 'O' and resid 120 through 127 Processing helix chain 'O' and resid 135 through 154 Processing helix chain 'Z' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG Z 29 " --> pdb=" O ALA Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 46 No H-bonds generated for 'chain 'Z' and resid 44 through 46' Processing helix chain 'Z' and resid 55 through 57 No H-bonds generated for 'chain 'Z' and resid 55 through 57' Processing helix chain 'Z' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA Z 62 " --> pdb=" O GLU Z 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 108 Processing helix chain 'Z' and resid 120 through 127 Processing helix chain 'Z' and resid 135 through 154 Processing helix chain 'k' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG k 29 " --> pdb=" O ALA k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 44 through 46 No H-bonds generated for 'chain 'k' and resid 44 through 46' Processing helix chain 'k' and resid 55 through 57 No H-bonds generated for 'chain 'k' and resid 55 through 57' Processing helix chain 'k' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA k 62 " --> pdb=" O GLU k 58 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 108 Processing helix chain 'k' and resid 120 through 127 Processing helix chain 'k' and resid 135 through 154 Processing helix chain 'v' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG v 29 " --> pdb=" O ALA v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 44 through 46 No H-bonds generated for 'chain 'v' and resid 44 through 46' Processing helix chain 'v' and resid 55 through 57 No H-bonds generated for 'chain 'v' and resid 55 through 57' Processing helix chain 'v' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA v 62 " --> pdb=" O GLU v 58 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 108 Processing helix chain 'v' and resid 120 through 127 Processing helix chain 'v' and resid 135 through 154 Processing helix chain '6' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 6 29 " --> pdb=" O ALA 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 44 through 46 No H-bonds generated for 'chain '6' and resid 44 through 46' Processing helix chain '6' and resid 55 through 57 No H-bonds generated for 'chain '6' and resid 55 through 57' Processing helix chain '6' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 6 62 " --> pdb=" O GLU 6 58 " (cutoff:3.500A) Processing helix chain '6' and resid 87 through 108 Processing helix chain '6' and resid 120 through 127 Processing helix chain '6' and resid 135 through 154 Processing helix chain 'P' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG P 29 " --> pdb=" O ALA P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 46 No H-bonds generated for 'chain 'P' and resid 44 through 46' Processing helix chain 'P' and resid 55 through 57 No H-bonds generated for 'chain 'P' and resid 55 through 57' Processing helix chain 'P' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA P 62 " --> pdb=" O GLU P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 87 through 108 Processing helix chain 'P' and resid 120 through 127 Processing helix chain 'P' and resid 135 through 154 Processing helix chain 'a' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG a 29 " --> pdb=" O ALA a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 44 through 46 No H-bonds generated for 'chain 'a' and resid 44 through 46' Processing helix chain 'a' and resid 55 through 57 No H-bonds generated for 'chain 'a' and resid 55 through 57' Processing helix chain 'a' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA a 62 " --> pdb=" O GLU a 58 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 108 Processing helix chain 'a' and resid 120 through 127 Processing helix chain 'a' and resid 135 through 154 Processing helix chain 'l' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 44 through 46 No H-bonds generated for 'chain 'l' and resid 44 through 46' Processing helix chain 'l' and resid 55 through 57 No H-bonds generated for 'chain 'l' and resid 55 through 57' Processing helix chain 'l' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA l 62 " --> pdb=" O GLU l 58 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 108 Processing helix chain 'l' and resid 120 through 127 Processing helix chain 'l' and resid 135 through 154 Processing helix chain 'w' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG w 29 " --> pdb=" O ALA w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 44 through 46 No H-bonds generated for 'chain 'w' and resid 44 through 46' Processing helix chain 'w' and resid 55 through 57 No H-bonds generated for 'chain 'w' and resid 55 through 57' Processing helix chain 'w' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA w 62 " --> pdb=" O GLU w 58 " (cutoff:3.500A) Processing helix chain 'w' and resid 87 through 108 Processing helix chain 'w' and resid 120 through 127 Processing helix chain 'w' and resid 135 through 154 Processing helix chain '7' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 7 29 " --> pdb=" O ALA 7 25 " (cutoff:3.500A) Processing helix chain '7' and resid 44 through 46 No H-bonds generated for 'chain '7' and resid 44 through 46' Processing helix chain '7' and resid 55 through 57 No H-bonds generated for 'chain '7' and resid 55 through 57' Processing helix chain '7' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 7 62 " --> pdb=" O GLU 7 58 " (cutoff:3.500A) Processing helix chain '7' and resid 87 through 108 Processing helix chain '7' and resid 120 through 127 Processing helix chain '7' and resid 135 through 154 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 4 removed outlier: 6.422A pdb=" N GLN A 2 " --> pdb=" O LEU B 50 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ARG B 52 " --> pdb=" O GLN A 2 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYR A 4 " --> pdb=" O ARG B 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE B 15 " --> pdb=" O THR B 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL B 51 " --> pdb=" O PHE B 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE B 17 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL B 53 " --> pdb=" O ILE B 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA B 19 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY B 16 " --> pdb=" O ILE B 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE B 78 " --> pdb=" O GLY B 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL B 18 " --> pdb=" O ILE B 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL B 80 " --> pdb=" O VAL B 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER B 20 " --> pdb=" O VAL B 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE B 82 " --> pdb=" O SER B 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY B 79 " --> pdb=" O GLY B 114 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 111 through 118 removed outlier: 3.543A pdb=" N GLY A 79 " --> pdb=" O GLY A 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY A 16 " --> pdb=" O ILE A 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE A 78 " --> pdb=" O GLY A 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL A 18 " --> pdb=" O ILE A 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL A 80 " --> pdb=" O VAL A 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER A 20 " --> pdb=" O VAL A 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE A 82 " --> pdb=" O SER A 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE A 15 " --> pdb=" O THR A 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL A 51 " --> pdb=" O PHE A 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE A 17 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL A 53 " --> pdb=" O ILE A 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA A 19 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ILE A 48 " --> pdb=" O GLN E 2 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N TYR E 4 " --> pdb=" O ILE A 48 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N LEU A 50 " --> pdb=" O TYR E 4 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 128 through 130 Processing sheet with id=AA4, first strand: chain 'B' and resid 2 through 4 removed outlier: 6.328A pdb=" N GLN B 2 " --> pdb=" O LEU C 50 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N ARG C 52 " --> pdb=" O GLN B 2 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N TYR B 4 " --> pdb=" O ARG C 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE C 15 " --> pdb=" O THR C 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL C 51 " --> pdb=" O PHE C 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE C 17 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL C 53 " --> pdb=" O ILE C 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA C 19 " --> pdb=" O VAL C 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY C 16 " --> pdb=" O ILE C 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE C 78 " --> pdb=" O GLY C 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL C 18 " --> pdb=" O ILE C 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL C 80 " --> pdb=" O VAL C 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER C 20 " --> pdb=" O VAL C 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE C 82 " --> pdb=" O SER C 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY C 79 " --> pdb=" O GLY C 114 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 128 through 130 Processing sheet with id=AA6, first strand: chain 'C' and resid 2 through 4 removed outlier: 6.565A pdb=" N GLN C 2 " --> pdb=" O LEU D 50 " (cutoff:3.500A) removed outlier: 7.962A pdb=" N ARG D 52 " --> pdb=" O GLN C 2 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N TYR C 4 " --> pdb=" O ARG D 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE D 15 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL D 51 " --> pdb=" O PHE D 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE D 17 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL D 53 " --> pdb=" O ILE D 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA D 19 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY D 16 " --> pdb=" O ILE D 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE D 78 " --> pdb=" O GLY D 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL D 18 " --> pdb=" O ILE D 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL D 80 " --> pdb=" O VAL D 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER D 20 " --> pdb=" O VAL D 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE D 82 " --> pdb=" O SER D 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY D 79 " --> pdb=" O GLY D 114 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 128 through 130 Processing sheet with id=AA8, first strand: chain 'D' and resid 2 through 4 removed outlier: 6.217A pdb=" N GLN D 2 " --> pdb=" O LEU E 50 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ARG E 52 " --> pdb=" O GLN D 2 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N TYR D 4 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE E 15 " --> pdb=" O THR E 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL E 51 " --> pdb=" O PHE E 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE E 17 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL E 53 " --> pdb=" O ILE E 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA E 19 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY E 16 " --> pdb=" O ILE E 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE E 78 " --> pdb=" O GLY E 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL E 18 " --> pdb=" O ILE E 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL E 80 " --> pdb=" O VAL E 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER E 20 " --> pdb=" O VAL E 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE E 82 " --> pdb=" O SER E 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY E 79 " --> pdb=" O GLY E 114 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 128 through 130 Processing sheet with id=AB1, first strand: chain 'E' and resid 128 through 130 Processing sheet with id=AB2, first strand: chain 'F' and resid 2 through 4 removed outlier: 6.583A pdb=" N GLN F 2 " --> pdb=" O LEU Q 50 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ARG Q 52 " --> pdb=" O GLN F 2 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N TYR F 4 " --> pdb=" O ARG Q 52 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N PHE Q 15 " --> pdb=" O THR Q 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL Q 51 " --> pdb=" O PHE Q 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Q 17 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Q 53 " --> pdb=" O ILE Q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Q 19 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY Q 16 " --> pdb=" O ILE Q 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE Q 78 " --> pdb=" O GLY Q 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL Q 18 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Q 80 " --> pdb=" O VAL Q 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER Q 20 " --> pdb=" O VAL Q 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE Q 82 " --> pdb=" O SER Q 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY Q 79 " --> pdb=" O GLY Q 114 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 111 through 118 removed outlier: 3.543A pdb=" N GLY F 79 " --> pdb=" O GLY F 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY F 16 " --> pdb=" O ILE F 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE F 78 " --> pdb=" O GLY F 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL F 18 " --> pdb=" O ILE F 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL F 80 " --> pdb=" O VAL F 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER F 20 " --> pdb=" O VAL F 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE F 82 " --> pdb=" O SER F 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE F 15 " --> pdb=" O THR F 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL F 51 " --> pdb=" O PHE F 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE F 17 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL F 53 " --> pdb=" O ILE F 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA F 19 " --> pdb=" O VAL F 53 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 128 through 130 Processing sheet with id=AB5, first strand: chain 'Q' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE b 15 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL b 51 " --> pdb=" O PHE b 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE b 17 " --> pdb=" O VAL b 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL b 53 " --> pdb=" O ILE b 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA b 19 " --> pdb=" O VAL b 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY b 16 " --> pdb=" O ILE b 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE b 78 " --> pdb=" O GLY b 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL b 18 " --> pdb=" O ILE b 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL b 80 " --> pdb=" O VAL b 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER b 20 " --> pdb=" O VAL b 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE b 82 " --> pdb=" O SER b 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY b 79 " --> pdb=" O GLY b 114 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'Q' and resid 128 through 130 Processing sheet with id=AB7, first strand: chain 'b' and resid 2 through 4 removed outlier: 6.413A pdb=" N GLN b 2 " --> pdb=" O LEU m 50 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ARG m 52 " --> pdb=" O GLN b 2 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N TYR b 4 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE m 15 " --> pdb=" O THR m 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL m 51 " --> pdb=" O PHE m 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE m 17 " --> pdb=" O VAL m 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL m 53 " --> pdb=" O ILE m 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA m 19 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY m 16 " --> pdb=" O ILE m 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE m 78 " --> pdb=" O GLY m 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL m 18 " --> pdb=" O ILE m 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL m 80 " --> pdb=" O VAL m 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER m 20 " --> pdb=" O VAL m 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE m 82 " --> pdb=" O SER m 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY m 79 " --> pdb=" O GLY m 114 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'b' and resid 128 through 130 Processing sheet with id=AB9, first strand: chain 'm' and resid 2 through 4 removed outlier: 6.310A pdb=" N GLN m 2 " --> pdb=" O LEU x 50 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N ARG x 52 " --> pdb=" O GLN m 2 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N TYR m 4 " --> pdb=" O ARG x 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE x 15 " --> pdb=" O THR x 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL x 51 " --> pdb=" O PHE x 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE x 17 " --> pdb=" O VAL x 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL x 53 " --> pdb=" O ILE x 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA x 19 " --> pdb=" O VAL x 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY x 16 " --> pdb=" O ILE x 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE x 78 " --> pdb=" O GLY x 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL x 18 " --> pdb=" O ILE x 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL x 80 " --> pdb=" O VAL x 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER x 20 " --> pdb=" O VAL x 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE x 82 " --> pdb=" O SER x 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY x 79 " --> pdb=" O GLY x 114 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'm' and resid 128 through 130 Processing sheet with id=AC2, first strand: chain 'x' and resid 128 through 130 Processing sheet with id=AC3, first strand: chain 'G' and resid 2 through 4 removed outlier: 6.140A pdb=" N GLN G 2 " --> pdb=" O LEU R 50 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ARG R 52 " --> pdb=" O GLN G 2 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N TYR G 4 " --> pdb=" O ARG R 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE R 15 " --> pdb=" O THR R 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL R 51 " --> pdb=" O PHE R 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE R 17 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL R 53 " --> pdb=" O ILE R 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA R 19 " --> pdb=" O VAL R 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY R 16 " --> pdb=" O ILE R 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE R 78 " --> pdb=" O GLY R 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL R 18 " --> pdb=" O ILE R 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL R 80 " --> pdb=" O VAL R 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER R 20 " --> pdb=" O VAL R 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE R 82 " --> pdb=" O SER R 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY R 79 " --> pdb=" O GLY R 114 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY G 79 " --> pdb=" O GLY G 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY G 16 " --> pdb=" O ILE G 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE G 78 " --> pdb=" O GLY G 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL G 18 " --> pdb=" O ILE G 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL G 80 " --> pdb=" O VAL G 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER G 20 " --> pdb=" O VAL G 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE G 82 " --> pdb=" O SER G 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE G 15 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL G 51 " --> pdb=" O PHE G 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE G 17 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL G 53 " --> pdb=" O ILE G 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA G 19 " --> pdb=" O VAL G 53 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'G' and resid 128 through 130 Processing sheet with id=AC6, first strand: chain 'R' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE c 15 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL c 51 " --> pdb=" O PHE c 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE c 17 " --> pdb=" O VAL c 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL c 53 " --> pdb=" O ILE c 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA c 19 " --> pdb=" O VAL c 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY c 16 " --> pdb=" O ILE c 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE c 78 " --> pdb=" O GLY c 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL c 18 " --> pdb=" O ILE c 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL c 80 " --> pdb=" O VAL c 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER c 20 " --> pdb=" O VAL c 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE c 82 " --> pdb=" O SER c 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY c 79 " --> pdb=" O GLY c 114 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'R' and resid 128 through 130 Processing sheet with id=AC8, first strand: chain 'c' and resid 2 through 4 removed outlier: 6.314A pdb=" N GLN c 2 " --> pdb=" O LEU n 50 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N ARG n 52 " --> pdb=" O GLN c 2 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYR c 4 " --> pdb=" O ARG n 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE n 15 " --> pdb=" O THR n 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL n 51 " --> pdb=" O PHE n 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE n 17 " --> pdb=" O VAL n 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL n 53 " --> pdb=" O ILE n 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA n 19 " --> pdb=" O VAL n 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY n 16 " --> pdb=" O ILE n 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE n 78 " --> pdb=" O GLY n 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL n 18 " --> pdb=" O ILE n 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL n 80 " --> pdb=" O VAL n 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER n 20 " --> pdb=" O VAL n 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE n 82 " --> pdb=" O SER n 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY n 79 " --> pdb=" O GLY n 114 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'c' and resid 128 through 130 Processing sheet with id=AD1, first strand: chain 'n' and resid 2 through 4 removed outlier: 6.483A pdb=" N GLN n 2 " --> pdb=" O LEU y 50 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N ARG y 52 " --> pdb=" O GLN n 2 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N TYR n 4 " --> pdb=" O ARG y 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE y 15 " --> pdb=" O THR y 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL y 51 " --> pdb=" O PHE y 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE y 17 " --> pdb=" O VAL y 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL y 53 " --> pdb=" O ILE y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA y 19 " --> pdb=" O VAL y 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY y 16 " --> pdb=" O ILE y 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE y 78 " --> pdb=" O GLY y 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL y 18 " --> pdb=" O ILE y 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL y 80 " --> pdb=" O VAL y 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER y 20 " --> pdb=" O VAL y 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE y 82 " --> pdb=" O SER y 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY y 79 " --> pdb=" O GLY y 114 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'n' and resid 128 through 130 Processing sheet with id=AD3, first strand: chain 'y' and resid 128 through 130 Processing sheet with id=AD4, first strand: chain 'H' and resid 2 through 4 removed outlier: 6.395A pdb=" N GLN H 2 " --> pdb=" O LEU S 50 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N ARG S 52 " --> pdb=" O GLN H 2 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N TYR H 4 " --> pdb=" O ARG S 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE S 15 " --> pdb=" O THR S 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL S 51 " --> pdb=" O PHE S 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE S 17 " --> pdb=" O VAL S 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL S 53 " --> pdb=" O ILE S 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA S 19 " --> pdb=" O VAL S 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY S 16 " --> pdb=" O ILE S 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE S 78 " --> pdb=" O GLY S 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL S 18 " --> pdb=" O ILE S 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL S 80 " --> pdb=" O VAL S 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER S 20 " --> pdb=" O VAL S 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE S 82 " --> pdb=" O SER S 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY S 79 " --> pdb=" O GLY S 114 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY H 79 " --> pdb=" O GLY H 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY H 16 " --> pdb=" O ILE H 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE H 78 " --> pdb=" O GLY H 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL H 18 " --> pdb=" O ILE H 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL H 80 " --> pdb=" O VAL H 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER H 20 " --> pdb=" O VAL H 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE H 82 " --> pdb=" O SER H 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE H 15 " --> pdb=" O THR H 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL H 51 " --> pdb=" O PHE H 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE H 17 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL H 53 " --> pdb=" O ILE H 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA H 19 " --> pdb=" O VAL H 53 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 128 through 130 Processing sheet with id=AD7, first strand: chain 'S' and resid 2 through 4 removed outlier: 6.463A pdb=" N GLN S 2 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ARG d 52 " --> pdb=" O GLN S 2 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N TYR S 4 " --> pdb=" O ARG d 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE d 15 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL d 51 " --> pdb=" O PHE d 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE d 17 " --> pdb=" O VAL d 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL d 53 " --> pdb=" O ILE d 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA d 19 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY d 16 " --> pdb=" O ILE d 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE d 78 " --> pdb=" O GLY d 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL d 18 " --> pdb=" O ILE d 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL d 80 " --> pdb=" O VAL d 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER d 20 " --> pdb=" O VAL d 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE d 82 " --> pdb=" O SER d 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY d 79 " --> pdb=" O GLY d 114 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'S' and resid 128 through 130 Processing sheet with id=AD9, first strand: chain 'd' and resid 2 through 4 removed outlier: 6.466A pdb=" N GLN d 2 " --> pdb=" O LEU o 50 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N ARG o 52 " --> pdb=" O GLN d 2 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N TYR d 4 " --> pdb=" O ARG o 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE o 15 " --> pdb=" O THR o 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL o 51 " --> pdb=" O PHE o 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE o 17 " --> pdb=" O VAL o 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL o 53 " --> pdb=" O ILE o 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA o 19 " --> pdb=" O VAL o 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY o 16 " --> pdb=" O ILE o 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE o 78 " --> pdb=" O GLY o 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL o 18 " --> pdb=" O ILE o 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL o 80 " --> pdb=" O VAL o 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER o 20 " --> pdb=" O VAL o 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE o 82 " --> pdb=" O SER o 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY o 79 " --> pdb=" O GLY o 114 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'd' and resid 128 through 130 Processing sheet with id=AE2, first strand: chain 'o' and resid 2 through 4 removed outlier: 6.377A pdb=" N GLN o 2 " --> pdb=" O LEU z 50 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ARG z 52 " --> pdb=" O GLN o 2 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N TYR o 4 " --> pdb=" O ARG z 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE z 15 " --> pdb=" O THR z 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL z 51 " --> pdb=" O PHE z 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE z 17 " --> pdb=" O VAL z 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL z 53 " --> pdb=" O ILE z 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA z 19 " --> pdb=" O VAL z 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY z 16 " --> pdb=" O ILE z 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE z 78 " --> pdb=" O GLY z 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL z 18 " --> pdb=" O ILE z 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL z 80 " --> pdb=" O VAL z 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER z 20 " --> pdb=" O VAL z 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE z 82 " --> pdb=" O SER z 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY z 79 " --> pdb=" O GLY z 114 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'o' and resid 128 through 130 Processing sheet with id=AE4, first strand: chain 'z' and resid 128 through 130 Processing sheet with id=AE5, first strand: chain 'I' and resid 2 through 4 removed outlier: 6.552A pdb=" N GLN I 2 " --> pdb=" O LEU T 50 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N ARG T 52 " --> pdb=" O GLN I 2 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N TYR I 4 " --> pdb=" O ARG T 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE T 15 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL T 51 " --> pdb=" O PHE T 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE T 17 " --> pdb=" O VAL T 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL T 53 " --> pdb=" O ILE T 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA T 19 " --> pdb=" O VAL T 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY T 16 " --> pdb=" O ILE T 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE T 78 " --> pdb=" O GLY T 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL T 18 " --> pdb=" O ILE T 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL T 80 " --> pdb=" O VAL T 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER T 20 " --> pdb=" O VAL T 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE T 82 " --> pdb=" O SER T 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY T 79 " --> pdb=" O GLY T 114 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY I 79 " --> pdb=" O GLY I 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY I 16 " --> pdb=" O ILE I 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE I 78 " --> pdb=" O GLY I 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL I 18 " --> pdb=" O ILE I 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL I 80 " --> pdb=" O VAL I 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER I 20 " --> pdb=" O VAL I 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE I 82 " --> pdb=" O SER I 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE I 15 " --> pdb=" O THR I 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL I 51 " --> pdb=" O PHE I 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE I 17 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL I 53 " --> pdb=" O ILE I 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA I 19 " --> pdb=" O VAL I 53 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 128 through 130 Processing sheet with id=AE8, first strand: chain 'T' and resid 2 through 4 removed outlier: 6.468A pdb=" N GLN T 2 " --> pdb=" O LEU e 50 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N ARG e 52 " --> pdb=" O GLN T 2 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N TYR T 4 " --> pdb=" O ARG e 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE e 15 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL e 51 " --> pdb=" O PHE e 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE e 17 " --> pdb=" O VAL e 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL e 53 " --> pdb=" O ILE e 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA e 19 " --> pdb=" O VAL e 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY e 16 " --> pdb=" O ILE e 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE e 78 " --> pdb=" O GLY e 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL e 18 " --> pdb=" O ILE e 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL e 80 " --> pdb=" O VAL e 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER e 20 " --> pdb=" O VAL e 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE e 82 " --> pdb=" O SER e 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY e 79 " --> pdb=" O GLY e 114 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'T' and resid 128 through 130 Processing sheet with id=AF1, first strand: chain 'e' and resid 2 through 4 removed outlier: 6.435A pdb=" N GLN e 2 " --> pdb=" O LEU p 50 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG p 52 " --> pdb=" O GLN e 2 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N TYR e 4 " --> pdb=" O ARG p 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE p 15 " --> pdb=" O THR p 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL p 51 " --> pdb=" O PHE p 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE p 17 " --> pdb=" O VAL p 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL p 53 " --> pdb=" O ILE p 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA p 19 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY p 16 " --> pdb=" O ILE p 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE p 78 " --> pdb=" O GLY p 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL p 18 " --> pdb=" O ILE p 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL p 80 " --> pdb=" O VAL p 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER p 20 " --> pdb=" O VAL p 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE p 82 " --> pdb=" O SER p 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY p 79 " --> pdb=" O GLY p 114 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'e' and resid 128 through 130 Processing sheet with id=AF3, first strand: chain 'p' and resid 2 through 4 removed outlier: 6.304A pdb=" N GLN p 2 " --> pdb=" O LEU 0 50 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N ARG 0 52 " --> pdb=" O GLN p 2 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N TYR p 4 " --> pdb=" O ARG 0 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 0 15 " --> pdb=" O THR 0 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 0 51 " --> pdb=" O PHE 0 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE 0 17 " --> pdb=" O VAL 0 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 0 53 " --> pdb=" O ILE 0 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 0 19 " --> pdb=" O VAL 0 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 0 16 " --> pdb=" O ILE 0 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 0 78 " --> pdb=" O GLY 0 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 0 18 " --> pdb=" O ILE 0 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 0 80 " --> pdb=" O VAL 0 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER 0 20 " --> pdb=" O VAL 0 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 0 82 " --> pdb=" O SER 0 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 0 79 " --> pdb=" O GLY 0 114 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'p' and resid 128 through 130 Processing sheet with id=AF5, first strand: chain '0' and resid 128 through 130 Processing sheet with id=AF6, first strand: chain 'J' and resid 2 through 4 removed outlier: 6.457A pdb=" N GLN J 2 " --> pdb=" O LEU U 50 " (cutoff:3.500A) removed outlier: 7.868A pdb=" N ARG U 52 " --> pdb=" O GLN J 2 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N TYR J 4 " --> pdb=" O ARG U 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE U 15 " --> pdb=" O THR U 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL U 51 " --> pdb=" O PHE U 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE U 17 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL U 53 " --> pdb=" O ILE U 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA U 19 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY U 16 " --> pdb=" O ILE U 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE U 78 " --> pdb=" O GLY U 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL U 18 " --> pdb=" O ILE U 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL U 80 " --> pdb=" O VAL U 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER U 20 " --> pdb=" O VAL U 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE U 82 " --> pdb=" O SER U 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY U 79 " --> pdb=" O GLY U 114 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'J' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY J 79 " --> pdb=" O GLY J 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY J 16 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE J 78 " --> pdb=" O GLY J 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL J 18 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL J 80 " --> pdb=" O VAL J 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER J 20 " --> pdb=" O VAL J 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE J 82 " --> pdb=" O SER J 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE J 15 " --> pdb=" O THR J 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL J 51 " --> pdb=" O PHE J 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE J 17 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL J 53 " --> pdb=" O ILE J 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA J 19 " --> pdb=" O VAL J 53 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 128 through 130 Processing sheet with id=AF9, first strand: chain 'U' and resid 2 through 4 removed outlier: 6.464A pdb=" N GLN U 2 " --> pdb=" O LEU f 50 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ARG f 52 " --> pdb=" O GLN U 2 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N TYR U 4 " --> pdb=" O ARG f 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE f 15 " --> pdb=" O THR f 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL f 51 " --> pdb=" O PHE f 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE f 17 " --> pdb=" O VAL f 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL f 53 " --> pdb=" O ILE f 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA f 19 " --> pdb=" O VAL f 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY f 16 " --> pdb=" O ILE f 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE f 78 " --> pdb=" O GLY f 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL f 18 " --> pdb=" O ILE f 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL f 80 " --> pdb=" O VAL f 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER f 20 " --> pdb=" O VAL f 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE f 82 " --> pdb=" O SER f 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY f 79 " --> pdb=" O GLY f 114 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'U' and resid 128 through 130 Processing sheet with id=AG2, first strand: chain 'f' and resid 2 through 4 removed outlier: 6.447A pdb=" N GLN f 2 " --> pdb=" O LEU q 50 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N ARG q 52 " --> pdb=" O GLN f 2 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N TYR f 4 " --> pdb=" O ARG q 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE q 15 " --> pdb=" O THR q 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL q 51 " --> pdb=" O PHE q 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE q 17 " --> pdb=" O VAL q 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL q 53 " --> pdb=" O ILE q 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA q 19 " --> pdb=" O VAL q 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY q 16 " --> pdb=" O ILE q 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE q 78 " --> pdb=" O GLY q 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL q 18 " --> pdb=" O ILE q 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL q 80 " --> pdb=" O VAL q 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER q 20 " --> pdb=" O VAL q 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE q 82 " --> pdb=" O SER q 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY q 79 " --> pdb=" O GLY q 114 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'f' and resid 128 through 130 Processing sheet with id=AG4, first strand: chain 'q' and resid 2 through 4 removed outlier: 6.488A pdb=" N GLN q 2 " --> pdb=" O LEU 1 50 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N ARG 1 52 " --> pdb=" O GLN q 2 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYR q 4 " --> pdb=" O ARG 1 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 1 15 " --> pdb=" O THR 1 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 1 51 " --> pdb=" O PHE 1 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 1 17 " --> pdb=" O VAL 1 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 1 53 " --> pdb=" O ILE 1 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 1 19 " --> pdb=" O VAL 1 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 1 16 " --> pdb=" O ILE 1 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE 1 78 " --> pdb=" O GLY 1 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 1 18 " --> pdb=" O ILE 1 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 1 80 " --> pdb=" O VAL 1 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER 1 20 " --> pdb=" O VAL 1 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 1 82 " --> pdb=" O SER 1 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 1 79 " --> pdb=" O GLY 1 114 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'q' and resid 128 through 130 Processing sheet with id=AG6, first strand: chain '1' and resid 128 through 130 Processing sheet with id=AG7, first strand: chain 'K' and resid 2 through 4 removed outlier: 6.372A pdb=" N GLN K 2 " --> pdb=" O LEU V 50 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ARG V 52 " --> pdb=" O GLN K 2 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N TYR K 4 " --> pdb=" O ARG V 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE V 15 " --> pdb=" O THR V 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL V 51 " --> pdb=" O PHE V 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE V 17 " --> pdb=" O VAL V 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL V 53 " --> pdb=" O ILE V 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA V 19 " --> pdb=" O VAL V 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY V 16 " --> pdb=" O ILE V 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE V 78 " --> pdb=" O GLY V 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL V 18 " --> pdb=" O ILE V 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL V 80 " --> pdb=" O VAL V 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER V 20 " --> pdb=" O VAL V 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE V 82 " --> pdb=" O SER V 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY V 79 " --> pdb=" O GLY V 114 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'K' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY K 79 " --> pdb=" O GLY K 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY K 16 " --> pdb=" O ILE K 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE K 78 " --> pdb=" O GLY K 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL K 18 " --> pdb=" O ILE K 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL K 80 " --> pdb=" O VAL K 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER K 20 " --> pdb=" O VAL K 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE K 82 " --> pdb=" O SER K 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE K 15 " --> pdb=" O THR K 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL K 51 " --> pdb=" O PHE K 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE K 17 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL K 53 " --> pdb=" O ILE K 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA K 19 " --> pdb=" O VAL K 53 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'K' and resid 128 through 130 Processing sheet with id=AH1, first strand: chain 'V' and resid 2 through 4 removed outlier: 6.611A pdb=" N GLN V 2 " --> pdb=" O LEU g 50 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N ARG g 52 " --> pdb=" O GLN V 2 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N TYR V 4 " --> pdb=" O ARG g 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE g 15 " --> pdb=" O THR g 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL g 51 " --> pdb=" O PHE g 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE g 17 " --> pdb=" O VAL g 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL g 53 " --> pdb=" O ILE g 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA g 19 " --> pdb=" O VAL g 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY g 16 " --> pdb=" O ILE g 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE g 78 " --> pdb=" O GLY g 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL g 18 " --> pdb=" O ILE g 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL g 80 " --> pdb=" O VAL g 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER g 20 " --> pdb=" O VAL g 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE g 82 " --> pdb=" O SER g 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY g 79 " --> pdb=" O GLY g 114 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 128 through 130 Processing sheet with id=AH3, first strand: chain 'g' and resid 2 through 4 removed outlier: 6.430A pdb=" N GLN g 2 " --> pdb=" O LEU r 50 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG r 52 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR g 4 " --> pdb=" O ARG r 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE r 15 " --> pdb=" O THR r 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL r 51 " --> pdb=" O PHE r 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE r 17 " --> pdb=" O VAL r 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL r 53 " --> pdb=" O ILE r 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA r 19 " --> pdb=" O VAL r 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY r 16 " --> pdb=" O ILE r 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE r 78 " --> pdb=" O GLY r 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL r 18 " --> pdb=" O ILE r 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL r 80 " --> pdb=" O VAL r 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER r 20 " --> pdb=" O VAL r 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE r 82 " --> pdb=" O SER r 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY r 79 " --> pdb=" O GLY r 114 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'g' and resid 128 through 130 Processing sheet with id=AH5, first strand: chain 'r' and resid 2 through 4 removed outlier: 6.411A pdb=" N GLN r 2 " --> pdb=" O LEU 2 50 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ARG 2 52 " --> pdb=" O GLN r 2 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TYR r 4 " --> pdb=" O ARG 2 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 2 15 " --> pdb=" O THR 2 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 2 51 " --> pdb=" O PHE 2 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 2 17 " --> pdb=" O VAL 2 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 2 53 " --> pdb=" O ILE 2 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 2 19 " --> pdb=" O VAL 2 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 2 16 " --> pdb=" O ILE 2 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 2 78 " --> pdb=" O GLY 2 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 2 18 " --> pdb=" O ILE 2 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL 2 80 " --> pdb=" O VAL 2 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER 2 20 " --> pdb=" O VAL 2 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 2 82 " --> pdb=" O SER 2 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 2 79 " --> pdb=" O GLY 2 114 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'r' and resid 128 through 130 Processing sheet with id=AH7, first strand: chain '2' and resid 128 through 130 Processing sheet with id=AH8, first strand: chain 'L' and resid 2 through 4 removed outlier: 6.432A pdb=" N GLN L 2 " --> pdb=" O LEU W 50 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ARG W 52 " --> pdb=" O GLN L 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR L 4 " --> pdb=" O ARG W 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE W 15 " --> pdb=" O THR W 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL W 51 " --> pdb=" O PHE W 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE W 17 " --> pdb=" O VAL W 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL W 53 " --> pdb=" O ILE W 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA W 19 " --> pdb=" O VAL W 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY W 16 " --> pdb=" O ILE W 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE W 78 " --> pdb=" O GLY W 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL W 18 " --> pdb=" O ILE W 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL W 80 " --> pdb=" O VAL W 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER W 20 " --> pdb=" O VAL W 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE W 82 " --> pdb=" O SER W 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY W 79 " --> pdb=" O GLY W 114 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'L' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY L 79 " --> pdb=" O GLY L 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY L 16 " --> pdb=" O ILE L 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE L 78 " --> pdb=" O GLY L 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL L 18 " --> pdb=" O ILE L 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL L 80 " --> pdb=" O VAL L 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER L 20 " --> pdb=" O VAL L 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE L 82 " --> pdb=" O SER L 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE L 15 " --> pdb=" O THR L 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL L 51 " --> pdb=" O PHE L 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE L 17 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL L 53 " --> pdb=" O ILE L 17 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ALA L 19 " --> pdb=" O VAL L 53 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'L' and resid 128 through 130 Processing sheet with id=AI2, first strand: chain 'W' and resid 2 through 4 removed outlier: 6.440A pdb=" N GLN W 2 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N ARG h 52 " --> pdb=" O GLN W 2 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N TYR W 4 " --> pdb=" O ARG h 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE h 15 " --> pdb=" O THR h 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL h 51 " --> pdb=" O PHE h 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE h 17 " --> pdb=" O VAL h 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL h 53 " --> pdb=" O ILE h 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA h 19 " --> pdb=" O VAL h 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY h 16 " --> pdb=" O ILE h 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE h 78 " --> pdb=" O GLY h 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL h 18 " --> pdb=" O ILE h 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL h 80 " --> pdb=" O VAL h 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER h 20 " --> pdb=" O VAL h 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE h 82 " --> pdb=" O SER h 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY h 79 " --> pdb=" O GLY h 114 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'W' and resid 128 through 130 Processing sheet with id=AI4, first strand: chain 'h' and resid 2 through 4 removed outlier: 6.494A pdb=" N GLN h 2 " --> pdb=" O LEU s 50 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N ARG s 52 " --> pdb=" O GLN h 2 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N TYR h 4 " --> pdb=" O ARG s 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE s 15 " --> pdb=" O THR s 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL s 51 " --> pdb=" O PHE s 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE s 17 " --> pdb=" O VAL s 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL s 53 " --> pdb=" O ILE s 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA s 19 " --> pdb=" O VAL s 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY s 16 " --> pdb=" O ILE s 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE s 78 " --> pdb=" O GLY s 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL s 18 " --> pdb=" O ILE s 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL s 80 " --> pdb=" O VAL s 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER s 20 " --> pdb=" O VAL s 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE s 82 " --> pdb=" O SER s 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY s 79 " --> pdb=" O GLY s 114 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'h' and resid 128 through 130 Processing sheet with id=AI6, first strand: chain 's' and resid 2 through 4 removed outlier: 6.465A pdb=" N GLN s 2 " --> pdb=" O LEU 3 50 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N ARG 3 52 " --> pdb=" O GLN s 2 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N TYR s 4 " --> pdb=" O ARG 3 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 3 15 " --> pdb=" O THR 3 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 3 51 " --> pdb=" O PHE 3 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 3 17 " --> pdb=" O VAL 3 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 3 53 " --> pdb=" O ILE 3 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 3 19 " --> pdb=" O VAL 3 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY 3 16 " --> pdb=" O ILE 3 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 3 78 " --> pdb=" O GLY 3 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 3 18 " --> pdb=" O ILE 3 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 3 80 " --> pdb=" O VAL 3 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 3 20 " --> pdb=" O VAL 3 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 3 82 " --> pdb=" O SER 3 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 3 79 " --> pdb=" O GLY 3 114 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 's' and resid 128 through 130 Processing sheet with id=AI8, first strand: chain '3' and resid 128 through 130 Processing sheet with id=AI9, first strand: chain 'M' and resid 2 through 4 removed outlier: 6.526A pdb=" N GLN M 2 " --> pdb=" O LEU X 50 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N ARG X 52 " --> pdb=" O GLN M 2 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N TYR M 4 " --> pdb=" O ARG X 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE X 15 " --> pdb=" O THR X 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL X 51 " --> pdb=" O PHE X 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE X 17 " --> pdb=" O VAL X 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL X 53 " --> pdb=" O ILE X 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA X 19 " --> pdb=" O VAL X 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY X 16 " --> pdb=" O ILE X 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE X 78 " --> pdb=" O GLY X 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL X 18 " --> pdb=" O ILE X 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL X 80 " --> pdb=" O VAL X 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER X 20 " --> pdb=" O VAL X 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE X 82 " --> pdb=" O SER X 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY X 79 " --> pdb=" O GLY X 114 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'M' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY M 79 " --> pdb=" O GLY M 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY M 16 " --> pdb=" O ILE M 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE M 78 " --> pdb=" O GLY M 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL M 18 " --> pdb=" O ILE M 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL M 80 " --> pdb=" O VAL M 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER M 20 " --> pdb=" O VAL M 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE M 82 " --> pdb=" O SER M 20 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE M 15 " --> pdb=" O THR M 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL M 51 " --> pdb=" O PHE M 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE M 17 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL M 53 " --> pdb=" O ILE M 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA M 19 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'M' and resid 128 through 130 Processing sheet with id=AJ3, first strand: chain 'X' and resid 2 through 4 removed outlier: 6.420A pdb=" N GLN X 2 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ARG i 52 " --> pdb=" O GLN X 2 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TYR X 4 " --> pdb=" O ARG i 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE i 15 " --> pdb=" O THR i 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL i 51 " --> pdb=" O PHE i 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE i 17 " --> pdb=" O VAL i 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL i 53 " --> pdb=" O ILE i 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA i 19 " --> pdb=" O VAL i 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY i 16 " --> pdb=" O ILE i 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE i 78 " --> pdb=" O GLY i 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL i 18 " --> pdb=" O ILE i 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL i 80 " --> pdb=" O VAL i 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER i 20 " --> pdb=" O VAL i 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE i 82 " --> pdb=" O SER i 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY i 79 " --> pdb=" O GLY i 114 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'X' and resid 128 through 130 Processing sheet with id=AJ5, first strand: chain 'i' and resid 2 through 4 removed outlier: 6.510A pdb=" N GLN i 2 " --> pdb=" O LEU t 50 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N ARG t 52 " --> pdb=" O GLN i 2 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N TYR i 4 " --> pdb=" O ARG t 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE t 15 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL t 51 " --> pdb=" O PHE t 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE t 17 " --> pdb=" O VAL t 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL t 53 " --> pdb=" O ILE t 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA t 19 " --> pdb=" O VAL t 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY t 16 " --> pdb=" O ILE t 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE t 78 " --> pdb=" O GLY t 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL t 18 " --> pdb=" O ILE t 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL t 80 " --> pdb=" O VAL t 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER t 20 " --> pdb=" O VAL t 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE t 82 " --> pdb=" O SER t 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY t 79 " --> pdb=" O GLY t 114 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'i' and resid 128 through 130 Processing sheet with id=AJ7, first strand: chain 't' and resid 2 through 4 removed outlier: 6.476A pdb=" N GLN t 2 " --> pdb=" O LEU 4 50 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N ARG 4 52 " --> pdb=" O GLN t 2 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYR t 4 " --> pdb=" O ARG 4 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 4 15 " --> pdb=" O THR 4 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL 4 51 " --> pdb=" O PHE 4 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 4 17 " --> pdb=" O VAL 4 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 4 53 " --> pdb=" O ILE 4 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 4 19 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY 4 16 " --> pdb=" O ILE 4 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 4 78 " --> pdb=" O GLY 4 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 4 18 " --> pdb=" O ILE 4 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 4 80 " --> pdb=" O VAL 4 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 4 20 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 4 82 " --> pdb=" O SER 4 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 4 79 " --> pdb=" O GLY 4 114 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 't' and resid 128 through 130 Processing sheet with id=AJ9, first strand: chain '4' and resid 128 through 130 Processing sheet with id=AK1, first strand: chain 'N' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE Y 15 " --> pdb=" O THR Y 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL Y 51 " --> pdb=" O PHE Y 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Y 17 " --> pdb=" O VAL Y 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Y 19 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY Y 16 " --> pdb=" O ILE Y 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE Y 78 " --> pdb=" O GLY Y 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL Y 18 " --> pdb=" O ILE Y 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Y 80 " --> pdb=" O VAL Y 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER Y 20 " --> pdb=" O VAL Y 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE Y 82 " --> pdb=" O SER Y 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY Y 79 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'N' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY N 79 " --> pdb=" O GLY N 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY N 16 " --> pdb=" O ILE N 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE N 78 " --> pdb=" O GLY N 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL N 18 " --> pdb=" O ILE N 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL N 80 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER N 20 " --> pdb=" O VAL N 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE N 82 " --> pdb=" O SER N 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE N 15 " --> pdb=" O THR N 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL N 51 " --> pdb=" O PHE N 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE N 17 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL N 53 " --> pdb=" O ILE N 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA N 19 " --> pdb=" O VAL N 53 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'N' and resid 128 through 130 Processing sheet with id=AK4, first strand: chain 'Y' and resid 2 through 4 removed outlier: 6.406A pdb=" N GLN Y 2 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ARG j 52 " --> pdb=" O GLN Y 2 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N TYR Y 4 " --> pdb=" O ARG j 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE j 15 " --> pdb=" O THR j 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL j 51 " --> pdb=" O PHE j 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE j 17 " --> pdb=" O VAL j 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL j 53 " --> pdb=" O ILE j 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA j 19 " --> pdb=" O VAL j 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY j 16 " --> pdb=" O ILE j 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE j 78 " --> pdb=" O GLY j 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL j 18 " --> pdb=" O ILE j 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL j 80 " --> pdb=" O VAL j 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER j 20 " --> pdb=" O VAL j 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE j 82 " --> pdb=" O SER j 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY j 79 " --> pdb=" O GLY j 114 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'Y' and resid 128 through 130 Processing sheet with id=AK6, first strand: chain 'j' and resid 2 through 4 removed outlier: 6.366A pdb=" N GLN j 2 " --> pdb=" O LEU u 50 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N ARG u 52 " --> pdb=" O GLN j 2 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N TYR j 4 " --> pdb=" O ARG u 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE u 15 " --> pdb=" O THR u 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL u 51 " --> pdb=" O PHE u 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE u 17 " --> pdb=" O VAL u 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL u 53 " --> pdb=" O ILE u 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA u 19 " --> pdb=" O VAL u 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY u 16 " --> pdb=" O ILE u 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE u 78 " --> pdb=" O GLY u 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL u 18 " --> pdb=" O ILE u 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL u 80 " --> pdb=" O VAL u 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER u 20 " --> pdb=" O VAL u 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE u 82 " --> pdb=" O SER u 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY u 79 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'j' and resid 128 through 130 Processing sheet with id=AK8, first strand: chain 'u' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE 5 15 " --> pdb=" O THR 5 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 5 51 " --> pdb=" O PHE 5 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 5 17 " --> pdb=" O VAL 5 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 5 53 " --> pdb=" O ILE 5 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 5 19 " --> pdb=" O VAL 5 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 5 16 " --> pdb=" O ILE 5 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 5 78 " --> pdb=" O GLY 5 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 5 18 " --> pdb=" O ILE 5 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 5 80 " --> pdb=" O VAL 5 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 5 20 " --> pdb=" O VAL 5 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 5 82 " --> pdb=" O SER 5 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 5 79 " --> pdb=" O GLY 5 114 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'u' and resid 128 through 130 Processing sheet with id=AL1, first strand: chain '5' and resid 128 through 130 Processing sheet with id=AL2, first strand: chain 'O' and resid 2 through 4 removed outlier: 6.441A pdb=" N GLN O 2 " --> pdb=" O LEU Z 50 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N ARG Z 52 " --> pdb=" O GLN O 2 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N TYR O 4 " --> pdb=" O ARG Z 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE Z 15 " --> pdb=" O THR Z 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL Z 51 " --> pdb=" O PHE Z 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Z 17 " --> pdb=" O VAL Z 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Z 53 " --> pdb=" O ILE Z 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Z 19 " --> pdb=" O VAL Z 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY Z 16 " --> pdb=" O ILE Z 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE Z 78 " --> pdb=" O GLY Z 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL Z 18 " --> pdb=" O ILE Z 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Z 80 " --> pdb=" O VAL Z 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER Z 20 " --> pdb=" O VAL Z 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE Z 82 " --> pdb=" O SER Z 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY Z 79 " --> pdb=" O GLY Z 114 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'O' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY O 79 " --> pdb=" O GLY O 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY O 16 " --> pdb=" O ILE O 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE O 78 " --> pdb=" O GLY O 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL O 18 " --> pdb=" O ILE O 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL O 80 " --> pdb=" O VAL O 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER O 20 " --> pdb=" O VAL O 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE O 82 " --> pdb=" O SER O 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE O 15 " --> pdb=" O THR O 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL O 51 " --> pdb=" O PHE O 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE O 17 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL O 53 " --> pdb=" O ILE O 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA O 19 " --> pdb=" O VAL O 53 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'O' and resid 128 through 130 Processing sheet with id=AL5, first strand: chain 'Z' and resid 2 through 4 removed outlier: 6.526A pdb=" N GLN Z 2 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ARG k 52 " --> pdb=" O GLN Z 2 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N TYR Z 4 " --> pdb=" O ARG k 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE k 15 " --> pdb=" O THR k 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL k 51 " --> pdb=" O PHE k 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE k 17 " --> pdb=" O VAL k 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL k 53 " --> pdb=" O ILE k 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA k 19 " --> pdb=" O VAL k 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY k 16 " --> pdb=" O ILE k 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE k 78 " --> pdb=" O GLY k 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL k 18 " --> pdb=" O ILE k 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL k 80 " --> pdb=" O VAL k 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER k 20 " --> pdb=" O VAL k 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE k 82 " --> pdb=" O SER k 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY k 79 " --> pdb=" O GLY k 114 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'Z' and resid 128 through 130 Processing sheet with id=AL7, first strand: chain 'k' and resid 2 through 4 removed outlier: 6.428A pdb=" N GLN k 2 " --> pdb=" O LEU v 50 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N ARG v 52 " --> pdb=" O GLN k 2 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N TYR k 4 " --> pdb=" O ARG v 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE v 15 " --> pdb=" O THR v 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL v 51 " --> pdb=" O PHE v 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE v 17 " --> pdb=" O VAL v 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL v 53 " --> pdb=" O ILE v 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA v 19 " --> pdb=" O VAL v 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY v 16 " --> pdb=" O ILE v 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE v 78 " --> pdb=" O GLY v 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL v 18 " --> pdb=" O ILE v 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL v 80 " --> pdb=" O VAL v 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER v 20 " --> pdb=" O VAL v 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE v 82 " --> pdb=" O SER v 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY v 79 " --> pdb=" O GLY v 114 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'k' and resid 128 through 130 Processing sheet with id=AL9, first strand: chain 'v' and resid 2 through 4 removed outlier: 6.355A pdb=" N GLN v 2 " --> pdb=" O LEU 6 50 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N ARG 6 52 " --> pdb=" O GLN v 2 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N TYR v 4 " --> pdb=" O ARG 6 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 6 15 " --> pdb=" O THR 6 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 6 51 " --> pdb=" O PHE 6 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 6 17 " --> pdb=" O VAL 6 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 6 53 " --> pdb=" O ILE 6 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 6 19 " --> pdb=" O VAL 6 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 6 16 " --> pdb=" O ILE 6 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 6 78 " --> pdb=" O GLY 6 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 6 18 " --> pdb=" O ILE 6 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL 6 80 " --> pdb=" O VAL 6 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 6 20 " --> pdb=" O VAL 6 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 6 82 " --> pdb=" O SER 6 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 6 79 " --> pdb=" O GLY 6 114 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'v' and resid 128 through 130 Processing sheet with id=AM2, first strand: chain '6' and resid 128 through 130 Processing sheet with id=AM3, first strand: chain 'P' and resid 2 through 4 removed outlier: 6.419A pdb=" N GLN P 2 " --> pdb=" O LEU a 50 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARG a 52 " --> pdb=" O GLN P 2 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TYR P 4 " --> pdb=" O ARG a 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE a 15 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL a 51 " --> pdb=" O PHE a 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE a 17 " --> pdb=" O VAL a 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL a 53 " --> pdb=" O ILE a 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA a 19 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY a 16 " --> pdb=" O ILE a 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE a 78 " --> pdb=" O GLY a 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL a 18 " --> pdb=" O ILE a 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL a 80 " --> pdb=" O VAL a 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER a 20 " --> pdb=" O VAL a 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE a 82 " --> pdb=" O SER a 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY a 79 " --> pdb=" O GLY a 114 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'P' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY P 79 " --> pdb=" O GLY P 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY P 16 " --> pdb=" O ILE P 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE P 78 " --> pdb=" O GLY P 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL P 18 " --> pdb=" O ILE P 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL P 80 " --> pdb=" O VAL P 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER P 20 " --> pdb=" O VAL P 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE P 82 " --> pdb=" O SER P 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE P 15 " --> pdb=" O THR P 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL P 51 " --> pdb=" O PHE P 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE P 17 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL P 53 " --> pdb=" O ILE P 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA P 19 " --> pdb=" O VAL P 53 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ILE P 48 " --> pdb=" O GLN 7 2 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N TYR 7 4 " --> pdb=" O ILE P 48 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N LEU P 50 " --> pdb=" O TYR 7 4 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'P' and resid 128 through 130 Processing sheet with id=AM6, first strand: chain 'a' and resid 2 through 4 removed outlier: 6.404A pdb=" N GLN a 2 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N ARG l 52 " --> pdb=" O GLN a 2 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N TYR a 4 " --> pdb=" O ARG l 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE l 15 " --> pdb=" O THR l 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL l 51 " --> pdb=" O PHE l 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE l 17 " --> pdb=" O VAL l 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL l 53 " --> pdb=" O ILE l 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA l 19 " --> pdb=" O VAL l 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY l 16 " --> pdb=" O ILE l 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE l 78 " --> pdb=" O GLY l 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL l 18 " --> pdb=" O ILE l 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL l 80 " --> pdb=" O VAL l 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER l 20 " --> pdb=" O VAL l 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE l 82 " --> pdb=" O SER l 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY l 79 " --> pdb=" O GLY l 114 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'a' and resid 128 through 130 Processing sheet with id=AM8, first strand: chain 'l' and resid 2 through 4 removed outlier: 6.539A pdb=" N GLN l 2 " --> pdb=" O LEU w 50 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N ARG w 52 " --> pdb=" O GLN l 2 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N TYR l 4 " --> pdb=" O ARG w 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE w 15 " --> pdb=" O THR w 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL w 51 " --> pdb=" O PHE w 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE w 17 " --> pdb=" O VAL w 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL w 53 " --> pdb=" O ILE w 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA w 19 " --> pdb=" O VAL w 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY w 16 " --> pdb=" O ILE w 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE w 78 " --> pdb=" O GLY w 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL w 18 " --> pdb=" O ILE w 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL w 80 " --> pdb=" O VAL w 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER w 20 " --> pdb=" O VAL w 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE w 82 " --> pdb=" O SER w 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY w 79 " --> pdb=" O GLY w 114 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'l' and resid 128 through 130 Processing sheet with id=AN1, first strand: chain 'w' and resid 2 through 4 removed outlier: 6.364A pdb=" N GLN w 2 " --> pdb=" O LEU 7 50 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N ARG 7 52 " --> pdb=" O GLN w 2 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N TYR w 4 " --> pdb=" O ARG 7 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 7 15 " --> pdb=" O THR 7 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL 7 51 " --> pdb=" O PHE 7 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE 7 17 " --> pdb=" O VAL 7 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 7 19 " --> pdb=" O VAL 7 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 7 16 " --> pdb=" O ILE 7 76 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N ILE 7 78 " --> pdb=" O GLY 7 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 7 18 " --> pdb=" O ILE 7 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL 7 80 " --> pdb=" O VAL 7 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER 7 20 " --> pdb=" O VAL 7 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 7 82 " --> pdb=" O SER 7 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 7 79 " --> pdb=" O GLY 7 114 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'w' and resid 128 through 130 Processing sheet with id=AN3, first strand: chain '7' and resid 128 through 130 4016 hydrogen bonds defined for protein. 11826 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: 34.56 Time building geometry restraints manager: 15.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 23877 1.34 - 1.45: 6966 1.45 - 1.57: 40557 1.57 - 1.69: 0 1.69 - 1.80: 300 Bond restraints: 71700 Sorted by residual: bond pdb=" CB MET j 146 " pdb=" CG MET j 146 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.82e+00 bond pdb=" CB MET C 146 " pdb=" CG MET C 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.80e+00 bond pdb=" CB MET B 146 " pdb=" CG MET B 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.80e+00 bond pdb=" CB MET 4 146 " pdb=" CG MET 4 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.79e+00 bond pdb=" CB MET e 146 " pdb=" CG MET e 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.79e+00 ... (remaining 71695 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.36: 92062 1.36 - 2.71: 3596 2.71 - 4.07: 942 4.07 - 5.43: 180 5.43 - 6.78: 120 Bond angle restraints: 96900 Sorted by residual: angle pdb=" C THR t 130 " pdb=" CA THR t 130 " pdb=" CB THR t 130 " ideal model delta sigma weight residual 114.41 120.05 -5.64 2.30e+00 1.89e-01 6.01e+00 angle pdb=" C THR r 130 " pdb=" CA THR r 130 " pdb=" CB THR r 130 " ideal model delta sigma weight residual 114.41 120.05 -5.64 2.30e+00 1.89e-01 6.01e+00 angle pdb=" C THR K 130 " pdb=" CA THR K 130 " pdb=" CB THR K 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 6.00e+00 angle pdb=" C THR M 130 " pdb=" CA THR M 130 " pdb=" CB THR M 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 5.99e+00 angle pdb=" C THR n 130 " pdb=" CA THR n 130 " pdb=" CB THR n 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 5.99e+00 ... (remaining 96895 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.91: 36481 15.91 - 31.81: 3959 31.81 - 47.72: 1800 47.72 - 63.62: 540 63.62 - 79.53: 240 Dihedral angle restraints: 43020 sinusoidal: 17040 harmonic: 25980 Sorted by residual: dihedral pdb=" CG ARG R 40 " pdb=" CD ARG R 40 " pdb=" NE ARG R 40 " pdb=" CZ ARG R 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.25 42.75 2 1.50e+01 4.44e-03 9.83e+00 dihedral pdb=" CG ARG 2 40 " pdb=" CD ARG 2 40 " pdb=" NE ARG 2 40 " pdb=" CZ ARG 2 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.26 42.74 2 1.50e+01 4.44e-03 9.83e+00 dihedral pdb=" CG ARG I 40 " pdb=" CD ARG I 40 " pdb=" NE ARG I 40 " pdb=" CZ ARG I 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.28 42.72 2 1.50e+01 4.44e-03 9.82e+00 ... (remaining 43017 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 4858 0.030 - 0.061: 3495 0.061 - 0.091: 1695 0.091 - 0.121: 796 0.121 - 0.151: 376 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CA PRO B 60 " pdb=" N PRO B 60 " pdb=" C PRO B 60 " pdb=" CB PRO B 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.72e-01 chirality pdb=" CA PRO 3 60 " pdb=" N PRO 3 60 " pdb=" C PRO 3 60 " pdb=" CB PRO 3 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.66e-01 chirality pdb=" CA PRO L 60 " pdb=" N PRO L 60 " pdb=" C PRO L 60 " pdb=" CB PRO L 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.64e-01 ... (remaining 11217 not shown) Planarity restraints: 12540 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR e 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO e 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO e 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO e 87 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR O 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO O 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO O 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO O 87 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR v 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.09e+00 pdb=" N PRO v 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO v 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO v 87 " 0.028 5.00e-02 4.00e+02 ... (remaining 12537 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.78: 13470 2.78 - 3.31: 63869 3.31 - 3.84: 120110 3.84 - 4.37: 140082 4.37 - 4.90: 237291 Nonbonded interactions: 574822 Sorted by model distance: nonbonded pdb=" OD1 ASP x 28 " pdb=" NH1 ARG x 29 " model vdw 2.256 3.120 nonbonded pdb=" OD1 ASP g 28 " pdb=" NH1 ARG g 29 " model vdw 2.256 3.120 nonbonded pdb=" OD1 ASP K 28 " pdb=" NH1 ARG K 29 " model vdw 2.256 3.120 nonbonded pdb=" OD1 ASP s 28 " pdb=" NH1 ARG s 29 " model vdw 2.256 3.120 nonbonded pdb=" OD1 ASP A 28 " pdb=" NH1 ARG A 29 " model vdw 2.256 3.120 ... (remaining 574817 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } 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=0.50 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: 1.960 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 2.050 Check model and map are aligned: 0.400 Set scattering table: 0.500 Process input model: 111.230 Find NCS groups from input model: 2.090 Set up NCS constraints: 0.820 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:11.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 130.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 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 : 0.007 0.041 71700 Z= 0.468 Angle : 0.723 6.784 96900 Z= 0.413 Chirality : 0.054 0.151 11220 Planarity : 0.006 0.051 12540 Dihedral : 17.992 79.526 26340 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 2.56 % Allowed : 17.44 % Favored : 80.00 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.72 (0.09), residues: 9120 helix: 2.58 (0.08), residues: 4620 sheet: 1.20 (0.11), residues: 2220 loop : 0.88 (0.15), residues: 2280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP h 137 HIS 0.005 0.002 HIS q 41 PHE 0.013 0.002 PHE M 89 TYR 0.011 0.004 TYR G 4 ARG 0.006 0.001 ARG K 29 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1854 time to evaluate : 6.201 Fit side-chains REVERT: A 71 ASP cc_start: 0.7474 (p0) cc_final: 0.7262 (p0) REVERT: A 135 LYS cc_start: 0.8661 (mptt) cc_final: 0.8305 (mmmt) REVERT: B 44 ARG cc_start: 0.7766 (mtp-110) cc_final: 0.7413 (mtp180) REVERT: B 135 LYS cc_start: 0.8768 (mptt) cc_final: 0.8501 (mptp) REVERT: B 146 MET cc_start: 0.8639 (mmm) cc_final: 0.8340 (mmm) REVERT: D 102 ASN cc_start: 0.8216 (m-40) cc_final: 0.7957 (m110) REVERT: E 135 LYS cc_start: 0.8266 (mptt) cc_final: 0.8045 (mmmm) REVERT: E 146 MET cc_start: 0.8557 (mmm) cc_final: 0.8288 (mmm) REVERT: F 102 ASN cc_start: 0.8148 (m-40) cc_final: 0.7910 (m-40) REVERT: F 135 LYS cc_start: 0.8575 (mptt) cc_final: 0.8327 (mmmm) REVERT: Q 14 ARG cc_start: 0.8247 (mtm180) cc_final: 0.8026 (mtm180) REVERT: b 102 ASN cc_start: 0.8337 (m-40) cc_final: 0.8136 (m110) REVERT: b 104 SER cc_start: 0.9177 (t) cc_final: 0.8914 (t) REVERT: b 135 LYS cc_start: 0.8609 (mptt) cc_final: 0.8285 (mmmm) REVERT: b 138 GLU cc_start: 0.7555 (mp0) cc_final: 0.6973 (mp0) REVERT: m 135 LYS cc_start: 0.8615 (mptt) cc_final: 0.8402 (mptp) REVERT: x 135 LYS cc_start: 0.8465 (mptt) cc_final: 0.8083 (mptp) REVERT: G 102 ASN cc_start: 0.8188 (m-40) cc_final: 0.7971 (m-40) REVERT: G 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8291 (mmmm) REVERT: c 104 SER cc_start: 0.9079 (t) cc_final: 0.8807 (t) REVERT: c 135 LYS cc_start: 0.8664 (mptt) cc_final: 0.8369 (mmmm) REVERT: n 135 LYS cc_start: 0.8745 (mptt) cc_final: 0.8542 (mptp) REVERT: y 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8297 (mptp) REVERT: H 32 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7269 (mp0) REVERT: H 104 SER cc_start: 0.9246 (t) cc_final: 0.9042 (t) REVERT: H 132 HIS cc_start: 0.8605 (m-70) cc_final: 0.8399 (m170) REVERT: H 135 LYS cc_start: 0.8716 (mptt) cc_final: 0.8399 (mmmt) REVERT: S 1 MET cc_start: 0.8027 (ttp) cc_final: 0.7805 (ttp) REVERT: S 135 LYS cc_start: 0.8727 (mptt) cc_final: 0.8509 (mptp) REVERT: S 146 MET cc_start: 0.8715 (mmm) cc_final: 0.8418 (mmm) REVERT: o 146 MET cc_start: 0.8719 (mmm) cc_final: 0.8512 (mmm) REVERT: T 146 MET cc_start: 0.8722 (mmm) cc_final: 0.8459 (mmm) REVERT: e 108 ARG cc_start: 0.8496 (mtp180) cc_final: 0.8271 (mtm180) REVERT: p 102 ASN cc_start: 0.8292 (m-40) cc_final: 0.8090 (m110) REVERT: 0 1 MET cc_start: 0.8003 (ttp) cc_final: 0.7801 (ttm) REVERT: 0 130 THR cc_start: 0.7766 (m) cc_final: 0.7462 (m) REVERT: 0 135 LYS cc_start: 0.8385 (mptt) cc_final: 0.8109 (mmmt) REVERT: J 1 MET cc_start: 0.8192 (ttp) cc_final: 0.7992 (ttm) REVERT: U 146 MET cc_start: 0.8690 (mmm) cc_final: 0.8291 (mmm) REVERT: f 135 LYS cc_start: 0.8689 (mptt) cc_final: 0.8477 (mptp) REVERT: 1 102 ASN cc_start: 0.8260 (m-40) cc_final: 0.8053 (m110) REVERT: 1 108 ARG cc_start: 0.8527 (mtp180) cc_final: 0.8249 (mtp180) REVERT: 1 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8363 (mmmt) REVERT: V 1 MET cc_start: 0.8025 (ttp) cc_final: 0.7685 (ttm) REVERT: V 108 ARG cc_start: 0.8496 (mtp180) cc_final: 0.8162 (mtp-110) REVERT: V 135 LYS cc_start: 0.8409 (mptt) cc_final: 0.8132 (mmmm) REVERT: r 71 ASP cc_start: 0.7513 (p0) cc_final: 0.7281 (p0) REVERT: r 121 LEU cc_start: 0.8735 (tp) cc_final: 0.8496 (tp) REVERT: 2 104 SER cc_start: 0.9296 (t) cc_final: 0.8969 (t) REVERT: 2 109 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8502 (ttmm) REVERT: 2 130 THR cc_start: 0.8389 (m) cc_final: 0.7956 (m) REVERT: 2 135 LYS cc_start: 0.8776 (mptt) cc_final: 0.8542 (mmmm) REVERT: W 102 ASN cc_start: 0.8257 (m-40) cc_final: 0.8043 (m110) REVERT: h 108 ARG cc_start: 0.8466 (mtp180) cc_final: 0.8221 (mmm-85) REVERT: h 135 LYS cc_start: 0.8706 (mptt) cc_final: 0.8446 (mmtt) REVERT: s 102 ASN cc_start: 0.8293 (m-40) cc_final: 0.8076 (m-40) REVERT: s 121 LEU cc_start: 0.8857 (tp) cc_final: 0.8572 (tp) REVERT: 3 104 SER cc_start: 0.9235 (t) cc_final: 0.9008 (t) REVERT: 3 109 LYS cc_start: 0.8853 (ttmt) cc_final: 0.8503 (ttmm) REVERT: 3 130 THR cc_start: 0.8511 (m) cc_final: 0.8072 (m) REVERT: 3 135 LYS cc_start: 0.8801 (mptt) cc_final: 0.8553 (mmmm) REVERT: M 1 MET cc_start: 0.8180 (ttp) cc_final: 0.7815 (ttm) REVERT: M 135 LYS cc_start: 0.8586 (mptt) cc_final: 0.8301 (mmmm) REVERT: X 135 LYS cc_start: 0.8632 (mptt) cc_final: 0.8366 (mmmm) REVERT: i 58 GLU cc_start: 0.7871 (mp0) cc_final: 0.7635 (mp0) REVERT: i 109 LYS cc_start: 0.8877 (ttmt) cc_final: 0.8582 (ttmp) REVERT: i 130 THR cc_start: 0.8406 (m) cc_final: 0.8023 (m) REVERT: i 135 LYS cc_start: 0.8595 (mptt) cc_final: 0.8312 (mmmm) REVERT: t 102 ASN cc_start: 0.8232 (m-40) cc_final: 0.8018 (t0) REVERT: 4 1 MET cc_start: 0.8280 (ttp) cc_final: 0.8046 (ttm) REVERT: N 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8294 (mmmm) REVERT: Y 91 TYR cc_start: 0.8562 (m-80) cc_final: 0.8340 (m-80) REVERT: 5 29 ARG cc_start: 0.8002 (mmp80) cc_final: 0.7795 (mmp80) REVERT: 5 52 ARG cc_start: 0.8087 (mtt90) cc_final: 0.7718 (mtt-85) REVERT: O 14 ARG cc_start: 0.8088 (mtm180) cc_final: 0.7832 (mtm110) REVERT: O 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8340 (mmmm) REVERT: Z 102 ASN cc_start: 0.8294 (m-40) cc_final: 0.8090 (m110) REVERT: Z 135 LYS cc_start: 0.8707 (mptt) cc_final: 0.8442 (mmmm) REVERT: k 130 THR cc_start: 0.8433 (m) cc_final: 0.7976 (m) REVERT: P 91 TYR cc_start: 0.8789 (m-80) cc_final: 0.8476 (m-80) REVERT: P 135 LYS cc_start: 0.8791 (mptt) cc_final: 0.8497 (mmmm) REVERT: l 102 ASN cc_start: 0.8243 (m-40) cc_final: 0.7962 (m110) REVERT: w 102 ASN cc_start: 0.8395 (m-40) cc_final: 0.8037 (m-40) REVERT: 7 146 MET cc_start: 0.8622 (mmm) cc_final: 0.8328 (mmm) outliers start: 184 outliers final: 92 residues processed: 1977 average time/residue: 1.6683 time to fit residues: 4231.1676 Evaluate side-chains 1667 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 1574 time to evaluate : 6.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 152 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 152 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 2.9990 chunk 682 optimal weight: 4.9990 chunk 378 optimal weight: 7.9990 chunk 233 optimal weight: 10.0000 chunk 460 optimal weight: 1.9990 chunk 364 optimal weight: 6.9990 chunk 705 optimal weight: 5.9990 chunk 272 optimal weight: 7.9990 chunk 428 optimal weight: 2.9990 chunk 525 optimal weight: 10.0000 chunk 817 optimal weight: 9.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 102 ASN b 132 HIS m 132 HIS x 88 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 132 HIS S 102 ASN I 132 HIS e 102 ASN f 102 ASN q 132 HIS 3 132 HIS Y 2 GLN k 132 HIS v 2 GLN l 132 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.1676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 71700 Z= 0.275 Angle : 0.601 6.123 96900 Z= 0.330 Chirality : 0.050 0.151 11220 Planarity : 0.006 0.051 12540 Dihedral : 5.519 64.699 10117 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 4.03 % Allowed : 15.97 % Favored : 80.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.73 (0.09), residues: 9120 helix: 2.68 (0.08), residues: 4560 sheet: 1.05 (0.11), residues: 2220 loop : 0.91 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP Z 137 HIS 0.006 0.001 HIS o 41 PHE 0.017 0.002 PHE r 89 TYR 0.013 0.003 TYR C 91 ARG 0.006 0.001 ARG 7 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1972 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1682 time to evaluate : 6.227 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8675 (mptt) cc_final: 0.8359 (mmmt) REVERT: B 5 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7090 (pp20) REVERT: B 130 THR cc_start: 0.7785 (m) cc_final: 0.7477 (m) REVERT: B 135 LYS cc_start: 0.8666 (mptt) cc_final: 0.8417 (mptp) REVERT: D 102 ASN cc_start: 0.8177 (m-40) cc_final: 0.7925 (m110) REVERT: D 146 MET cc_start: 0.8880 (mmm) cc_final: 0.8341 (mmm) REVERT: E 58 GLU cc_start: 0.8152 (mp0) cc_final: 0.7895 (mp0) REVERT: E 146 MET cc_start: 0.8792 (mmm) cc_final: 0.8587 (mmm) REVERT: F 135 LYS cc_start: 0.8620 (mptt) cc_final: 0.8305 (mmmt) REVERT: Q 11 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6901 (tm-30) REVERT: Q 14 ARG cc_start: 0.8277 (mtm180) cc_final: 0.8068 (mtm180) REVERT: Q 146 MET cc_start: 0.8868 (mmm) cc_final: 0.8546 (mmm) REVERT: b 102 ASN cc_start: 0.8357 (m-40) cc_final: 0.8126 (m110) REVERT: b 104 SER cc_start: 0.9139 (t) cc_final: 0.8876 (t) REVERT: b 135 LYS cc_start: 0.8601 (mptt) cc_final: 0.8334 (mmmm) REVERT: x 135 LYS cc_start: 0.8621 (mptt) cc_final: 0.8317 (mptp) REVERT: G 135 LYS cc_start: 0.8653 (mptt) cc_final: 0.8311 (mmmt) REVERT: c 14 ARG cc_start: 0.8167 (mtm180) cc_final: 0.7952 (mtm180) REVERT: c 135 LYS cc_start: 0.8627 (mptt) cc_final: 0.8369 (mmmm) REVERT: y 32 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7349 (mp0) REVERT: y 135 LYS cc_start: 0.8648 (mptt) cc_final: 0.8318 (mptp) REVERT: H 135 LYS cc_start: 0.8700 (mptt) cc_final: 0.8371 (mmmt) REVERT: S 130 THR cc_start: 0.7818 (m) cc_final: 0.7494 (m) REVERT: S 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8457 (mptp) REVERT: d 132 HIS cc_start: 0.8526 (m-70) cc_final: 0.8313 (m90) REVERT: d 138 GLU cc_start: 0.7595 (OUTLIER) cc_final: 0.6956 (mp0) REVERT: d 146 MET cc_start: 0.8954 (mmm) cc_final: 0.8732 (mmm) REVERT: T 1 MET cc_start: 0.8087 (ttp) cc_final: 0.7884 (ttp) REVERT: T 146 MET cc_start: 0.8717 (mmm) cc_final: 0.8377 (mmm) REVERT: e 32 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7253 (tp30) REVERT: p 102 ASN cc_start: 0.8345 (m-40) cc_final: 0.8110 (m110) REVERT: 0 122 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6766 (mp0) REVERT: 0 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8321 (mmmt) REVERT: J 1 MET cc_start: 0.8089 (ttp) cc_final: 0.7772 (ttm) REVERT: U 146 MET cc_start: 0.8706 (mmm) cc_final: 0.8326 (mmm) REVERT: 1 102 ASN cc_start: 0.8296 (m-40) cc_final: 0.8054 (m110) REVERT: 1 135 LYS cc_start: 0.8644 (mptt) cc_final: 0.8380 (mmmt) REVERT: V 1 MET cc_start: 0.8205 (ttp) cc_final: 0.7970 (ttm) REVERT: g 92 ILE cc_start: 0.9200 (mm) cc_final: 0.8981 (mm) REVERT: g 135 LYS cc_start: 0.8678 (mptt) cc_final: 0.8431 (mmtt) REVERT: r 121 LEU cc_start: 0.8733 (tp) cc_final: 0.8527 (tp) REVERT: 2 1 MET cc_start: 0.7852 (ttp) cc_final: 0.7555 (ttp) REVERT: 2 130 THR cc_start: 0.8004 (m) cc_final: 0.7739 (m) REVERT: 2 135 LYS cc_start: 0.8670 (mptt) cc_final: 0.8419 (mmmm) REVERT: L 11 GLU cc_start: 0.7022 (OUTLIER) cc_final: 0.6651 (mp0) REVERT: L 135 LYS cc_start: 0.8635 (mmtm) cc_final: 0.8330 (mmmm) REVERT: h 92 ILE cc_start: 0.9217 (mm) cc_final: 0.9002 (mm) REVERT: s 102 ASN cc_start: 0.8351 (m-40) cc_final: 0.8100 (m-40) REVERT: s 121 LEU cc_start: 0.8707 (tp) cc_final: 0.8406 (tp) REVERT: 3 109 LYS cc_start: 0.8750 (ttmt) cc_final: 0.8547 (ttmm) REVERT: 3 135 LYS cc_start: 0.8704 (mptt) cc_final: 0.8469 (mmmm) REVERT: M 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8373 (mmmm) REVERT: X 135 LYS cc_start: 0.8637 (mptt) cc_final: 0.8383 (mmmm) REVERT: i 130 THR cc_start: 0.7848 (m) cc_final: 0.7544 (m) REVERT: i 135 LYS cc_start: 0.8546 (mptt) cc_final: 0.8262 (mmmm) REVERT: t 102 ASN cc_start: 0.8258 (m-40) cc_final: 0.7867 (t0) REVERT: N 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8353 (mmmm) REVERT: u 102 ASN cc_start: 0.8370 (m-40) cc_final: 0.7992 (m-40) REVERT: 5 1 MET cc_start: 0.7736 (ttp) cc_final: 0.7475 (ttm) REVERT: 5 70 GLU cc_start: 0.6650 (pm20) cc_final: 0.6116 (pp20) REVERT: 5 102 ASN cc_start: 0.8254 (m-40) cc_final: 0.7954 (m-40) REVERT: 5 146 MET cc_start: 0.8775 (mmm) cc_final: 0.8458 (tpp) REVERT: O 132 HIS cc_start: 0.8608 (m-70) cc_final: 0.8348 (m90) REVERT: O 135 LYS cc_start: 0.8747 (mptt) cc_final: 0.8370 (mmmm) REVERT: Z 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8383 (mmmm) REVERT: k 58 GLU cc_start: 0.7898 (mp0) cc_final: 0.7630 (mp0) REVERT: k 108 ARG cc_start: 0.8591 (mtp180) cc_final: 0.8227 (mmm-85) REVERT: k 130 THR cc_start: 0.7769 (m) cc_final: 0.7441 (m) REVERT: v 102 ASN cc_start: 0.8255 (m-40) cc_final: 0.8006 (t0) REVERT: 6 32 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7238 (mp0) REVERT: P 91 TYR cc_start: 0.8660 (m-80) cc_final: 0.8435 (m-80) REVERT: P 135 LYS cc_start: 0.8694 (mptt) cc_final: 0.8397 (mmmm) REVERT: w 102 ASN cc_start: 0.8395 (m-40) cc_final: 0.8019 (m-40) REVERT: 7 102 ASN cc_start: 0.8284 (m-40) cc_final: 0.8046 (m110) REVERT: 7 151 LYS cc_start: 0.8277 (ttmp) cc_final: 0.8076 (ttpt) outliers start: 290 outliers final: 166 residues processed: 1845 average time/residue: 1.5963 time to fit residues: 3805.6023 Evaluate side-chains 1766 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1592 time to evaluate : 6.113 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 152 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 32 GLU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain z residue 20 SER Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 98 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 32 GLU Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 9.9990 chunk 253 optimal weight: 3.9990 chunk 680 optimal weight: 10.0000 chunk 556 optimal weight: 9.9990 chunk 225 optimal weight: 10.0000 chunk 818 optimal weight: 4.9990 chunk 884 optimal weight: 9.9990 chunk 729 optimal weight: 10.0000 chunk 811 optimal weight: 8.9990 chunk 279 optimal weight: 9.9990 chunk 656 optimal weight: 8.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN y 88 HIS S 102 ASN ** z 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 102 ASN f 102 ASN V 123 GLN 2 132 HIS ** t 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 2 GLN j 132 HIS v 2 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.2024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.058 71700 Z= 0.466 Angle : 0.749 8.641 96900 Z= 0.410 Chirality : 0.057 0.187 11220 Planarity : 0.007 0.062 12540 Dihedral : 5.854 65.438 10102 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 3.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 5.26 % Allowed : 16.58 % Favored : 78.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.85 (0.09), residues: 9120 helix: 2.03 (0.08), residues: 4740 sheet: 0.82 (0.11), residues: 2220 loop : -0.02 (0.15), residues: 2160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP 0 137 HIS 0.011 0.002 HIS 6 41 PHE 0.019 0.003 PHE s 89 TYR 0.024 0.006 TYR v 91 ARG 0.008 0.001 ARG V 29 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1980 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 1601 time to evaluate : 6.154 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8694 (mptt) cc_final: 0.8396 (mmmm) REVERT: B 5 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7170 (pp20) REVERT: B 135 LYS cc_start: 0.8636 (mptt) cc_final: 0.8384 (mptp) REVERT: C 146 MET cc_start: 0.8978 (mmm) cc_final: 0.8668 (mmm) REVERT: D 14 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.7859 (mtm180) REVERT: D 58 GLU cc_start: 0.7950 (mp0) cc_final: 0.7688 (mp0) REVERT: D 102 ASN cc_start: 0.8251 (m-40) cc_final: 0.8004 (m110) REVERT: D 146 MET cc_start: 0.8894 (mmm) cc_final: 0.8312 (mmm) REVERT: E 11 GLU cc_start: 0.7155 (OUTLIER) cc_final: 0.6789 (mp0) REVERT: E 58 GLU cc_start: 0.8128 (mp0) cc_final: 0.7857 (mp0) REVERT: E 146 MET cc_start: 0.8834 (mmm) cc_final: 0.8554 (mmm) REVERT: F 135 LYS cc_start: 0.8672 (mptt) cc_final: 0.8371 (mmmt) REVERT: Q 11 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6852 (tm-30) REVERT: Q 14 ARG cc_start: 0.8277 (mtm180) cc_final: 0.8023 (mtm180) REVERT: b 104 SER cc_start: 0.9189 (t) cc_final: 0.8952 (t) REVERT: b 135 LYS cc_start: 0.8636 (mptt) cc_final: 0.8361 (mmmm) REVERT: m 70 GLU cc_start: 0.6341 (OUTLIER) cc_final: 0.6002 (pp20) REVERT: x 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8376 (mptp) REVERT: G 135 LYS cc_start: 0.8683 (mptt) cc_final: 0.8366 (mmmt) REVERT: c 122 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6809 (mt-10) REVERT: c 135 LYS cc_start: 0.8653 (mptt) cc_final: 0.8378 (mmmm) REVERT: y 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8393 (mptp) REVERT: H 135 LYS cc_start: 0.8700 (mptt) cc_final: 0.8399 (mmmm) REVERT: S 98 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8406 (tmmt) REVERT: S 135 LYS cc_start: 0.8671 (mptt) cc_final: 0.8410 (mptp) REVERT: d 132 HIS cc_start: 0.8515 (m-70) cc_final: 0.8301 (m90) REVERT: d 146 MET cc_start: 0.8947 (mmm) cc_final: 0.8694 (mmm) REVERT: o 102 ASN cc_start: 0.8256 (m-40) cc_final: 0.7998 (m110) REVERT: o 146 MET cc_start: 0.8874 (mmm) cc_final: 0.8307 (mmm) REVERT: I 138 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7470 (mp0) REVERT: T 135 LYS cc_start: 0.8789 (OUTLIER) cc_final: 0.8375 (mptp) REVERT: e 45 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.6934 (tm-30) REVERT: p 70 GLU cc_start: 0.6131 (OUTLIER) cc_final: 0.5681 (pp20) REVERT: p 102 ASN cc_start: 0.8326 (m-40) cc_final: 0.8113 (m110) REVERT: 0 122 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.6734 (mp0) REVERT: 0 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8379 (mmmt) REVERT: J 98 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8435 (ttmt) REVERT: f 45 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.6950 (tm-30) REVERT: f 135 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8226 (mptt) REVERT: 1 135 LYS cc_start: 0.8670 (mptt) cc_final: 0.8418 (mmmt) REVERT: K 138 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7222 (mp0) REVERT: V 11 GLU cc_start: 0.6756 (OUTLIER) cc_final: 0.6555 (mm-30) REVERT: g 108 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.7711 (mtm-85) REVERT: g 135 LYS cc_start: 0.8694 (mptt) cc_final: 0.8417 (mmmm) REVERT: r 108 ARG cc_start: 0.8704 (OUTLIER) cc_final: 0.8362 (mtm180) REVERT: r 122 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6586 (mp0) REVERT: 2 1 MET cc_start: 0.7928 (ttp) cc_final: 0.7568 (ttp) REVERT: L 11 GLU cc_start: 0.6998 (OUTLIER) cc_final: 0.6626 (mp0) REVERT: L 135 LYS cc_start: 0.8668 (mmtm) cc_final: 0.8362 (mmmm) REVERT: h 45 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: s 122 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6789 (mp0) REVERT: 3 109 LYS cc_start: 0.8768 (ttmt) cc_final: 0.8560 (ttmm) REVERT: M 108 ARG cc_start: 0.8480 (mtp180) cc_final: 0.8181 (mtp-110) REVERT: M 135 LYS cc_start: 0.8766 (mptt) cc_final: 0.8405 (mmmm) REVERT: X 135 LYS cc_start: 0.8647 (mptt) cc_final: 0.8433 (mmmm) REVERT: i 108 ARG cc_start: 0.8588 (mtp180) cc_final: 0.8266 (mmm-85) REVERT: t 108 ARG cc_start: 0.8569 (mtp180) cc_final: 0.8260 (mtp-110) REVERT: N 135 LYS cc_start: 0.8731 (mptt) cc_final: 0.8418 (mmmm) REVERT: Y 7 LYS cc_start: 0.8404 (mmtt) cc_final: 0.8070 (mtmp) REVERT: u 102 ASN cc_start: 0.8413 (m-40) cc_final: 0.8038 (m-40) REVERT: 5 1 MET cc_start: 0.7890 (ttp) cc_final: 0.7626 (ttm) REVERT: 5 70 GLU cc_start: 0.6577 (pm20) cc_final: 0.6030 (pp20) REVERT: 5 102 ASN cc_start: 0.8327 (m-40) cc_final: 0.8109 (m110) REVERT: 5 146 MET cc_start: 0.8894 (mmm) cc_final: 0.8596 (mmm) REVERT: O 135 LYS cc_start: 0.8784 (mptt) cc_final: 0.8413 (mmmm) REVERT: Z 70 GLU cc_start: 0.6291 (OUTLIER) cc_final: 0.5923 (pp20) REVERT: Z 122 GLU cc_start: 0.7692 (OUTLIER) cc_final: 0.7205 (tp30) REVERT: Z 135 LYS cc_start: 0.8642 (mptt) cc_final: 0.8423 (mmmm) REVERT: k 108 ARG cc_start: 0.8596 (mtp180) cc_final: 0.8277 (mmm-85) REVERT: v 98 LYS cc_start: 0.8666 (tttp) cc_final: 0.8377 (ttpp) REVERT: v 102 ASN cc_start: 0.8267 (m-40) cc_final: 0.8006 (m110) REVERT: 6 32 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.7263 (mp0) REVERT: P 135 LYS cc_start: 0.8728 (mptt) cc_final: 0.8424 (mmmm) REVERT: w 102 ASN cc_start: 0.8384 (m-40) cc_final: 0.8031 (m110) REVERT: 7 102 ASN cc_start: 0.8330 (m-40) cc_final: 0.8098 (m110) REVERT: 7 151 LYS cc_start: 0.8327 (ttmp) cc_final: 0.8111 (ttpt) outliers start: 379 outliers final: 226 residues processed: 1827 average time/residue: 1.6339 time to fit residues: 3862.6350 Evaluate side-chains 1812 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1560 time to evaluate : 6.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 32 GLU Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 14 ARG Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 70 GLU Chi-restraints excluded: chain m residue 138 GLU Chi-restraints excluded: chain m residue 152 SER Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 98 LYS Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 7 LYS Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 98 LYS Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 104 SER Chi-restraints excluded: chain J residue 151 LYS Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 138 GLU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 11 GLU Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 32 GLU Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 98 LYS Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 98 LYS Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 98 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 5 GLU Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 7 LYS Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 70 GLU Chi-restraints excluded: chain Z residue 122 GLU Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 5 GLU Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 7.9990 chunk 615 optimal weight: 10.0000 chunk 424 optimal weight: 10.0000 chunk 90 optimal weight: 3.9990 chunk 390 optimal weight: 9.9990 chunk 549 optimal weight: 1.9990 chunk 821 optimal weight: 4.9990 chunk 869 optimal weight: 5.9990 chunk 429 optimal weight: 4.9990 chunk 778 optimal weight: 7.9990 chunk 234 optimal weight: 4.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 ASN x 88 HIS y 88 HIS S 102 ASN d 132 HIS z 102 ASN e 132 HIS f 132 HIS 1 102 ASN V 123 GLN 2 132 HIS 3 132 HIS Y 2 GLN a 2 GLN 7 132 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.2132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 71700 Z= 0.294 Angle : 0.608 6.051 96900 Z= 0.335 Chirality : 0.051 0.142 11220 Planarity : 0.006 0.060 12540 Dihedral : 5.635 62.674 10100 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.49 % Favored : 97.51 % Rotamer: Outliers : 4.81 % Allowed : 17.29 % Favored : 77.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.37 (0.09), residues: 9120 helix: 2.41 (0.08), residues: 4560 sheet: 0.83 (0.11), residues: 2220 loop : 0.75 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP 0 137 HIS 0.007 0.001 HIS o 41 PHE 0.017 0.002 PHE r 89 TYR 0.016 0.004 TYR L 91 ARG 0.004 0.001 ARG v 44 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1985 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1639 time to evaluate : 6.166 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8656 (mptt) cc_final: 0.8400 (mmmm) REVERT: B 5 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7195 (pp20) REVERT: B 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8379 (mptp) REVERT: B 146 MET cc_start: 0.8903 (mmm) cc_final: 0.8560 (mmm) REVERT: C 146 MET cc_start: 0.8976 (mmm) cc_final: 0.8677 (mmm) REVERT: D 14 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7794 (mtm180) REVERT: D 102 ASN cc_start: 0.8197 (m-40) cc_final: 0.7939 (m110) REVERT: D 146 MET cc_start: 0.8894 (mmm) cc_final: 0.8334 (mmm) REVERT: E 11 GLU cc_start: 0.7143 (OUTLIER) cc_final: 0.6765 (mp0) REVERT: E 58 GLU cc_start: 0.8111 (mp0) cc_final: 0.7836 (mp0) REVERT: E 146 MET cc_start: 0.8819 (mmm) cc_final: 0.8564 (mmm) REVERT: F 135 LYS cc_start: 0.8642 (mptt) cc_final: 0.8346 (mmmt) REVERT: Q 11 GLU cc_start: 0.7119 (OUTLIER) cc_final: 0.6902 (tm-30) REVERT: Q 14 ARG cc_start: 0.8273 (mtm180) cc_final: 0.8025 (mtm180) REVERT: b 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8353 (mmmm) REVERT: m 70 GLU cc_start: 0.6308 (OUTLIER) cc_final: 0.5968 (pp20) REVERT: x 135 LYS cc_start: 0.8602 (mptt) cc_final: 0.8332 (mptp) REVERT: G 135 LYS cc_start: 0.8638 (mptt) cc_final: 0.8331 (mmmt) REVERT: c 122 GLU cc_start: 0.7088 (OUTLIER) cc_final: 0.6783 (mt-10) REVERT: c 135 LYS cc_start: 0.8636 (mptt) cc_final: 0.8367 (mmmm) REVERT: y 135 LYS cc_start: 0.8622 (mptt) cc_final: 0.8356 (mptp) REVERT: H 135 LYS cc_start: 0.8660 (mptt) cc_final: 0.8404 (mmmm) REVERT: S 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8383 (mptp) REVERT: S 146 MET cc_start: 0.8932 (mmm) cc_final: 0.8601 (mmm) REVERT: d 138 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.6870 (mp0) REVERT: d 146 MET cc_start: 0.8978 (mmm) cc_final: 0.8654 (mmm) REVERT: o 102 ASN cc_start: 0.8202 (m-40) cc_final: 0.7937 (m110) REVERT: o 146 MET cc_start: 0.8851 (mmm) cc_final: 0.8329 (mmm) REVERT: e 45 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.6939 (tm-30) REVERT: p 70 GLU cc_start: 0.6173 (OUTLIER) cc_final: 0.5702 (pp20) REVERT: p 102 ASN cc_start: 0.8359 (m-40) cc_final: 0.8128 (m110) REVERT: 0 135 LYS cc_start: 0.8604 (mptt) cc_final: 0.8345 (mmmt) REVERT: f 45 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: 1 122 GLU cc_start: 0.7040 (OUTLIER) cc_final: 0.6719 (mp0) REVERT: 1 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8391 (mmmt) REVERT: g 108 ARG cc_start: 0.8460 (OUTLIER) cc_final: 0.7639 (mtm-85) REVERT: g 135 LYS cc_start: 0.8681 (mptt) cc_final: 0.8410 (mmmm) REVERT: r 108 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.8324 (mtm180) REVERT: r 122 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6571 (mp0) REVERT: 2 1 MET cc_start: 0.7900 (ttp) cc_final: 0.7573 (ttp) REVERT: L 11 GLU cc_start: 0.6981 (OUTLIER) cc_final: 0.6623 (mp0) REVERT: L 135 LYS cc_start: 0.8633 (mmtm) cc_final: 0.8326 (mmmm) REVERT: h 45 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: s 108 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8243 (mtm180) REVERT: s 122 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6876 (mp0) REVERT: M 108 ARG cc_start: 0.8414 (mtp180) cc_final: 0.8143 (mtp-110) REVERT: M 135 LYS cc_start: 0.8750 (mptt) cc_final: 0.8417 (mmmm) REVERT: M 154 ARG cc_start: 0.6002 (mpt90) cc_final: 0.5778 (mpt90) REVERT: X 135 LYS cc_start: 0.8635 (mptt) cc_final: 0.8412 (mmmm) REVERT: t 108 ARG cc_start: 0.8546 (mtp180) cc_final: 0.8249 (mtp-110) REVERT: N 45 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.7054 (mm-30) REVERT: N 135 LYS cc_start: 0.8723 (mptt) cc_final: 0.8413 (mmmm) REVERT: Y 7 LYS cc_start: 0.8356 (mmtt) cc_final: 0.8031 (mtmp) REVERT: u 102 ASN cc_start: 0.8374 (m-40) cc_final: 0.8016 (m-40) REVERT: 5 70 GLU cc_start: 0.6543 (pm20) cc_final: 0.6137 (pp20) REVERT: 5 102 ASN cc_start: 0.8251 (m-40) cc_final: 0.8026 (m110) REVERT: 5 146 MET cc_start: 0.8902 (mmm) cc_final: 0.8474 (tpp) REVERT: O 108 ARG cc_start: 0.8405 (mtp180) cc_final: 0.8132 (mtp-110) REVERT: O 135 LYS cc_start: 0.8755 (mptt) cc_final: 0.8386 (mmmm) REVERT: O 154 ARG cc_start: 0.6064 (mpt90) cc_final: 0.5852 (mpt90) REVERT: Z 135 LYS cc_start: 0.8622 (mptt) cc_final: 0.8405 (mmmm) REVERT: k 108 ARG cc_start: 0.8591 (mtp180) cc_final: 0.8382 (mtp-110) REVERT: v 98 LYS cc_start: 0.8666 (tttp) cc_final: 0.8366 (ttpp) REVERT: v 102 ASN cc_start: 0.8227 (m-40) cc_final: 0.7975 (m110) REVERT: v 108 ARG cc_start: 0.8509 (mtp180) cc_final: 0.8201 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.7242 (mp0) REVERT: P 135 LYS cc_start: 0.8724 (mptt) cc_final: 0.8420 (mmmm) REVERT: w 102 ASN cc_start: 0.8365 (m-40) cc_final: 0.8005 (m-40) REVERT: 7 102 ASN cc_start: 0.8298 (m-40) cc_final: 0.8065 (m110) REVERT: 7 151 LYS cc_start: 0.8235 (ttmp) cc_final: 0.8012 (ttpt) outliers start: 346 outliers final: 220 residues processed: 1840 average time/residue: 1.5948 time to fit residues: 3797.7761 Evaluate side-chains 1831 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1591 time to evaluate : 6.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 14 ARG Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 70 GLU Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 102 ASN Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 45 GLU Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 10.0000 chunk 493 optimal weight: 10.0000 chunk 12 optimal weight: 0.3980 chunk 647 optimal weight: 8.9990 chunk 358 optimal weight: 9.9990 chunk 742 optimal weight: 9.9990 chunk 601 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 444 optimal weight: 0.9980 chunk 780 optimal weight: 10.0000 chunk 219 optimal weight: 5.9990 overall best weight: 5.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN 1 102 ASN V 123 GLN r 132 HIS W 123 GLN Y 2 GLN a 2 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.2186 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 71700 Z= 0.352 Angle : 0.659 7.111 96900 Z= 0.362 Chirality : 0.052 0.151 11220 Planarity : 0.006 0.061 12540 Dihedral : 5.695 62.133 10098 Min Nonbonded Distance : 2.549 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 5.17 % Allowed : 17.35 % Favored : 77.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.24 (0.09), residues: 9120 helix: 2.31 (0.08), residues: 4560 sheet: 0.75 (0.11), residues: 2220 loop : 0.71 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 0 137 HIS 0.008 0.002 HIS o 41 PHE 0.017 0.002 PHE s 89 TYR 0.019 0.004 TYR d 91 ARG 0.007 0.001 ARG 7 44 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1978 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1606 time to evaluate : 6.183 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8682 (mptt) cc_final: 0.8346 (mptm) REVERT: B 5 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.7197 (pp20) REVERT: B 122 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.6996 (tp30) REVERT: B 135 LYS cc_start: 0.8662 (mptt) cc_final: 0.8419 (mptp) REVERT: B 146 MET cc_start: 0.8908 (mmm) cc_final: 0.8603 (mmm) REVERT: C 146 MET cc_start: 0.8961 (mmm) cc_final: 0.8664 (mmm) REVERT: D 102 ASN cc_start: 0.8207 (m-40) cc_final: 0.7944 (m110) REVERT: D 146 MET cc_start: 0.8902 (mmm) cc_final: 0.8360 (mmm) REVERT: E 58 GLU cc_start: 0.8185 (mp0) cc_final: 0.7911 (mp0) REVERT: E 146 MET cc_start: 0.8833 (mmm) cc_final: 0.8561 (mmm) REVERT: F 135 LYS cc_start: 0.8679 (mptt) cc_final: 0.8373 (mmmt) REVERT: Q 11 GLU cc_start: 0.7123 (OUTLIER) cc_final: 0.6902 (tm-30) REVERT: b 69 LYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7604 (mtmm) REVERT: b 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8352 (mmmm) REVERT: m 44 ARG cc_start: 0.7726 (OUTLIER) cc_final: 0.7169 (mtp85) REVERT: x 135 LYS cc_start: 0.8618 (mptt) cc_final: 0.8350 (mptp) REVERT: G 135 LYS cc_start: 0.8684 (mptt) cc_final: 0.8366 (mmmt) REVERT: R 135 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8175 (mptp) REVERT: c 122 GLU cc_start: 0.7064 (OUTLIER) cc_final: 0.6792 (mt-10) REVERT: c 135 LYS cc_start: 0.8646 (mptt) cc_final: 0.8373 (mmmm) REVERT: n 70 GLU cc_start: 0.6333 (OUTLIER) cc_final: 0.6024 (pp20) REVERT: y 135 LYS cc_start: 0.8627 (mptt) cc_final: 0.8367 (mptp) REVERT: H 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8394 (mmmm) REVERT: S 122 GLU cc_start: 0.7757 (OUTLIER) cc_final: 0.7004 (tp30) REVERT: S 135 LYS cc_start: 0.8659 (mptt) cc_final: 0.8408 (mptp) REVERT: S 146 MET cc_start: 0.8914 (mmm) cc_final: 0.8639 (mmm) REVERT: d 138 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.6897 (mp0) REVERT: d 146 MET cc_start: 0.8980 (mmm) cc_final: 0.8688 (mmm) REVERT: o 102 ASN cc_start: 0.8204 (m-40) cc_final: 0.7940 (m110) REVERT: o 146 MET cc_start: 0.8854 (mmm) cc_final: 0.8341 (mmm) REVERT: I 138 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7300 (mp0) REVERT: T 135 LYS cc_start: 0.8730 (OUTLIER) cc_final: 0.8328 (mptp) REVERT: e 45 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: p 102 ASN cc_start: 0.8341 (m-40) cc_final: 0.8116 (m110) REVERT: 0 135 LYS cc_start: 0.8623 (mptt) cc_final: 0.8369 (mmmt) REVERT: U 108 ARG cc_start: 0.8581 (OUTLIER) cc_final: 0.7520 (mtm180) REVERT: f 45 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: f 135 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8204 (mptt) REVERT: 1 122 GLU cc_start: 0.7036 (OUTLIER) cc_final: 0.6722 (mp0) REVERT: 1 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8412 (mmmt) REVERT: g 45 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.7260 (tm-30) REVERT: g 108 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7656 (mtm-85) REVERT: g 135 LYS cc_start: 0.8686 (mptt) cc_final: 0.8418 (mmmm) REVERT: r 108 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.8378 (mtm180) REVERT: r 122 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6884 (mp0) REVERT: L 11 GLU cc_start: 0.6971 (OUTLIER) cc_final: 0.6597 (mp0) REVERT: L 135 LYS cc_start: 0.8639 (mmtm) cc_final: 0.8342 (mmmm) REVERT: h 45 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: s 108 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.8340 (mtm180) REVERT: s 122 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6842 (mp0) REVERT: M 108 ARG cc_start: 0.8427 (mtp180) cc_final: 0.8174 (mtp180) REVERT: M 135 LYS cc_start: 0.8762 (mptt) cc_final: 0.8399 (mmmm) REVERT: X 135 LYS cc_start: 0.8644 (mptt) cc_final: 0.8423 (mmmm) REVERT: t 151 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7931 (ttmt) REVERT: N 135 LYS cc_start: 0.8725 (mptt) cc_final: 0.8445 (mmmm) REVERT: Y 7 LYS cc_start: 0.8342 (mmtt) cc_final: 0.8042 (mtmp) REVERT: u 102 ASN cc_start: 0.8376 (m-40) cc_final: 0.8015 (m-40) REVERT: 5 1 MET cc_start: 0.7889 (ttp) cc_final: 0.7433 (ttm) REVERT: 5 70 GLU cc_start: 0.6569 (pm20) cc_final: 0.6139 (pp20) REVERT: 5 102 ASN cc_start: 0.8261 (m-40) cc_final: 0.8048 (m110) REVERT: 5 146 MET cc_start: 0.8891 (mmm) cc_final: 0.8653 (mmm) REVERT: O 108 ARG cc_start: 0.8436 (mtp180) cc_final: 0.8182 (mtp180) REVERT: O 135 LYS cc_start: 0.8764 (mptt) cc_final: 0.8395 (mmmm) REVERT: O 154 ARG cc_start: 0.6064 (mpt90) cc_final: 0.5862 (mpt90) REVERT: Z 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8418 (mmmm) REVERT: k 108 ARG cc_start: 0.8612 (mtp180) cc_final: 0.8364 (mmm-85) REVERT: v 98 LYS cc_start: 0.8671 (tttp) cc_final: 0.8376 (ttpp) REVERT: v 102 ASN cc_start: 0.8228 (m-40) cc_final: 0.7981 (m110) REVERT: v 108 ARG cc_start: 0.8539 (mtp180) cc_final: 0.8222 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.7252 (mp0) REVERT: P 135 LYS cc_start: 0.8726 (mptt) cc_final: 0.8452 (mmmm) REVERT: w 102 ASN cc_start: 0.8358 (m-40) cc_final: 0.8007 (m-40) REVERT: 7 102 ASN cc_start: 0.8315 (m-40) cc_final: 0.8084 (m110) REVERT: 7 151 LYS cc_start: 0.8293 (ttmp) cc_final: 0.8078 (ttpt) outliers start: 372 outliers final: 251 residues processed: 1826 average time/residue: 1.5917 time to fit residues: 3774.4683 Evaluate side-chains 1864 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1586 time to evaluate : 6.113 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 151 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 104 SER Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 70 GLU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 66 LEU Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 151 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain S residue 122 GLU Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 102 ASN Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 45 GLU Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 151 LYS Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 2 GLN Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 5 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 3.9990 chunk 783 optimal weight: 5.9990 chunk 171 optimal weight: 3.9990 chunk 510 optimal weight: 8.9990 chunk 214 optimal weight: 10.0000 chunk 870 optimal weight: 8.9990 chunk 722 optimal weight: 5.9990 chunk 403 optimal weight: 10.0000 chunk 72 optimal weight: 7.9990 chunk 288 optimal weight: 8.9990 chunk 457 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN 1 102 ASN K 132 HIS V 123 GLN 2 132 HIS W 123 GLN 3 132 HIS Y 2 GLN a 2 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8402 moved from start: 0.2222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 71700 Z= 0.346 Angle : 0.650 7.841 96900 Z= 0.358 Chirality : 0.052 0.167 11220 Planarity : 0.006 0.062 12540 Dihedral : 5.706 62.157 10098 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 4.97 % Allowed : 17.89 % Favored : 77.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.23 (0.09), residues: 9120 helix: 2.32 (0.08), residues: 4560 sheet: 0.73 (0.11), residues: 2220 loop : 0.67 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 0 137 HIS 0.008 0.001 HIS D 41 PHE 0.017 0.002 PHE s 89 TYR 0.018 0.004 TYR K 91 ARG 0.007 0.001 ARG 6 44 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1978 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1620 time to evaluate : 6.228 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8403 (mmmm) REVERT: B 5 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7192 (pp20) REVERT: B 135 LYS cc_start: 0.8661 (mptt) cc_final: 0.8409 (mptp) REVERT: B 146 MET cc_start: 0.8912 (mmm) cc_final: 0.8638 (mmm) REVERT: C 11 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6743 (mp0) REVERT: C 146 MET cc_start: 0.8966 (mmm) cc_final: 0.8682 (mmm) REVERT: D 102 ASN cc_start: 0.8198 (m-40) cc_final: 0.7936 (m110) REVERT: D 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8375 (mmm) REVERT: E 58 GLU cc_start: 0.8115 (mp0) cc_final: 0.7826 (mp0) REVERT: E 146 MET cc_start: 0.8835 (mmm) cc_final: 0.8570 (mmm) REVERT: F 135 LYS cc_start: 0.8677 (mptt) cc_final: 0.8374 (mmmt) REVERT: Q 11 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6923 (tm-30) REVERT: b 69 LYS cc_start: 0.7893 (OUTLIER) cc_final: 0.7607 (mtmm) REVERT: b 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8354 (mmmm) REVERT: m 44 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7179 (mtp85) REVERT: x 135 LYS cc_start: 0.8608 (mptt) cc_final: 0.8344 (mptp) REVERT: G 135 LYS cc_start: 0.8674 (mptt) cc_final: 0.8362 (mmmt) REVERT: R 135 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8146 (mptp) REVERT: c 122 GLU cc_start: 0.7056 (OUTLIER) cc_final: 0.6801 (mt-10) REVERT: c 135 LYS cc_start: 0.8651 (mptt) cc_final: 0.8378 (mmmm) REVERT: y 135 LYS cc_start: 0.8624 (mptt) cc_final: 0.8363 (mptp) REVERT: H 135 LYS cc_start: 0.8658 (mptt) cc_final: 0.8409 (mmmm) REVERT: S 135 LYS cc_start: 0.8655 (mptt) cc_final: 0.8400 (mptp) REVERT: S 146 MET cc_start: 0.8917 (mmm) cc_final: 0.8669 (mmm) REVERT: d 138 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.6892 (mp0) REVERT: d 146 MET cc_start: 0.8993 (mmm) cc_final: 0.8718 (mmm) REVERT: o 102 ASN cc_start: 0.8205 (m-40) cc_final: 0.7940 (m110) REVERT: o 146 MET cc_start: 0.8860 (mmm) cc_final: 0.8337 (mmm) REVERT: I 138 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7280 (mp0) REVERT: T 108 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.7527 (mtm180) REVERT: T 135 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8327 (mptp) REVERT: e 45 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.6937 (tm-30) REVERT: p 70 GLU cc_start: 0.6047 (OUTLIER) cc_final: 0.5594 (pp20) REVERT: p 102 ASN cc_start: 0.8342 (m-40) cc_final: 0.8117 (m110) REVERT: 0 122 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6695 (mp0) REVERT: 0 135 LYS cc_start: 0.8618 (mptt) cc_final: 0.8370 (mmmt) REVERT: U 108 ARG cc_start: 0.8612 (OUTLIER) cc_final: 0.7527 (mtm180) REVERT: f 45 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.6951 (tm-30) REVERT: f 135 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8207 (mptt) REVERT: q 70 GLU cc_start: 0.6032 (OUTLIER) cc_final: 0.5548 (pp20) REVERT: 1 122 GLU cc_start: 0.7040 (OUTLIER) cc_final: 0.6723 (mp0) REVERT: 1 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8410 (mmmt) REVERT: K 146 MET cc_start: 0.8938 (mmm) cc_final: 0.8643 (mmm) REVERT: g 108 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.7651 (mtm-85) REVERT: g 135 LYS cc_start: 0.8683 (mptt) cc_final: 0.8418 (mmmm) REVERT: r 108 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.8332 (mtm180) REVERT: r 122 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6577 (mp0) REVERT: L 11 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6618 (mp0) REVERT: L 135 LYS cc_start: 0.8638 (mmtm) cc_final: 0.8332 (mmmm) REVERT: h 45 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.7155 (tm-30) REVERT: s 108 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.8331 (mtm180) REVERT: s 122 GLU cc_start: 0.7212 (OUTLIER) cc_final: 0.6872 (mp0) REVERT: M 108 ARG cc_start: 0.8431 (mtp180) cc_final: 0.8162 (mtp180) REVERT: M 135 LYS cc_start: 0.8757 (mptt) cc_final: 0.8395 (mmmm) REVERT: X 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8428 (mmmm) REVERT: 4 70 GLU cc_start: 0.5934 (pm20) cc_final: 0.5667 (pp20) REVERT: N 135 LYS cc_start: 0.8732 (mptt) cc_final: 0.8453 (mmmm) REVERT: Y 7 LYS cc_start: 0.8332 (mmtt) cc_final: 0.8040 (mtmp) REVERT: u 102 ASN cc_start: 0.8373 (m-40) cc_final: 0.8015 (m-40) REVERT: 5 1 MET cc_start: 0.7883 (ttp) cc_final: 0.7509 (ttm) REVERT: 5 70 GLU cc_start: 0.6455 (pm20) cc_final: 0.6098 (pp20) REVERT: 5 102 ASN cc_start: 0.8256 (m-40) cc_final: 0.8044 (m110) REVERT: 5 146 MET cc_start: 0.8899 (mmm) cc_final: 0.8497 (mmm) REVERT: O 108 ARG cc_start: 0.8426 (mtp180) cc_final: 0.8169 (mtp180) REVERT: O 135 LYS cc_start: 0.8751 (mptt) cc_final: 0.8382 (mmmm) REVERT: Z 135 LYS cc_start: 0.8628 (mptt) cc_final: 0.8421 (mmmm) REVERT: v 98 LYS cc_start: 0.8668 (tttp) cc_final: 0.8371 (ttpp) REVERT: v 102 ASN cc_start: 0.8229 (m-40) cc_final: 0.7982 (m110) REVERT: v 108 ARG cc_start: 0.8551 (mtp180) cc_final: 0.8232 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: P 135 LYS cc_start: 0.8722 (mptt) cc_final: 0.8452 (mmmm) REVERT: a 11 GLU cc_start: 0.7064 (OUTLIER) cc_final: 0.6854 (mp0) REVERT: w 102 ASN cc_start: 0.8364 (m-40) cc_final: 0.8018 (m-40) REVERT: 7 102 ASN cc_start: 0.8313 (m-40) cc_final: 0.8084 (m110) REVERT: 7 151 LYS cc_start: 0.8264 (ttmp) cc_final: 0.8053 (ttpt) outliers start: 358 outliers final: 271 residues processed: 1825 average time/residue: 1.6071 time to fit residues: 3807.2920 Evaluate side-chains 1885 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1586 time to evaluate : 6.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 151 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 56 SER Chi-restraints excluded: chain m residue 104 SER Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 66 LEU Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 151 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 108 ARG Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 11 GLU Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 102 ASN Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 104 SER Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 11 GLU Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 7 LYS Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 2 GLN Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 5 GLU Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 5 GLU Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 10.0000 chunk 98 optimal weight: 2.9990 chunk 496 optimal weight: 0.8980 chunk 635 optimal weight: 4.9990 chunk 492 optimal weight: 10.0000 chunk 733 optimal weight: 6.9990 chunk 486 optimal weight: 9.9990 chunk 867 optimal weight: 9.9990 chunk 542 optimal weight: 8.9990 chunk 528 optimal weight: 8.9990 chunk 400 optimal weight: 10.0000 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN q 102 ASN 1 102 ASN V 123 GLN 2 132 HIS W 123 GLN s 132 HIS 3 132 HIS Y 2 GLN a 2 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8400 moved from start: 0.2238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 71700 Z= 0.335 Angle : 0.647 10.610 96900 Z= 0.356 Chirality : 0.052 0.165 11220 Planarity : 0.006 0.061 12540 Dihedral : 5.704 61.930 10098 Min Nonbonded Distance : 2.547 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 5.03 % Allowed : 18.88 % Favored : 76.10 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.23 (0.09), residues: 9120 helix: 2.33 (0.08), residues: 4560 sheet: 0.72 (0.11), residues: 2220 loop : 0.66 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 0 137 HIS 0.008 0.001 HIS o 41 PHE 0.016 0.002 PHE s 89 TYR 0.018 0.004 TYR L 91 ARG 0.007 0.001 ARG 6 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1969 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1607 time to evaluate : 6.338 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8678 (mptt) cc_final: 0.8389 (mmmm) REVERT: B 5 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7195 (pp20) REVERT: B 135 LYS cc_start: 0.8659 (mptt) cc_final: 0.8402 (mptp) REVERT: B 146 MET cc_start: 0.8899 (mmm) cc_final: 0.8633 (mmm) REVERT: C 11 GLU cc_start: 0.6959 (OUTLIER) cc_final: 0.6734 (mp0) REVERT: C 146 MET cc_start: 0.8958 (mmm) cc_final: 0.8684 (mmm) REVERT: D 102 ASN cc_start: 0.8196 (m-40) cc_final: 0.7933 (m110) REVERT: D 146 MET cc_start: 0.8905 (mmm) cc_final: 0.8376 (mmm) REVERT: E 58 GLU cc_start: 0.8116 (mp0) cc_final: 0.7827 (mp0) REVERT: E 146 MET cc_start: 0.8827 (mmm) cc_final: 0.8578 (mmm) REVERT: F 135 LYS cc_start: 0.8667 (mptt) cc_final: 0.8370 (mmmt) REVERT: F 146 MET cc_start: 0.8676 (mmp) cc_final: 0.8470 (mmm) REVERT: Q 11 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6923 (tm-30) REVERT: b 69 LYS cc_start: 0.7890 (OUTLIER) cc_final: 0.7605 (mtmm) REVERT: b 135 LYS cc_start: 0.8630 (mptt) cc_final: 0.8356 (mmmm) REVERT: m 44 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.7167 (mtp85) REVERT: x 135 LYS cc_start: 0.8607 (mptt) cc_final: 0.8339 (mptp) REVERT: G 135 LYS cc_start: 0.8673 (mptt) cc_final: 0.8360 (mmmt) REVERT: R 135 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8138 (mptp) REVERT: c 122 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6735 (mt-10) REVERT: c 135 LYS cc_start: 0.8650 (mptt) cc_final: 0.8377 (mmmm) REVERT: n 70 GLU cc_start: 0.6302 (OUTLIER) cc_final: 0.5984 (pp20) REVERT: y 135 LYS cc_start: 0.8625 (mptt) cc_final: 0.8360 (mptp) REVERT: H 135 LYS cc_start: 0.8683 (mptt) cc_final: 0.8395 (mmmm) REVERT: S 122 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.6996 (tp30) REVERT: S 135 LYS cc_start: 0.8653 (mptt) cc_final: 0.8394 (mptp) REVERT: S 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8538 (mmm) REVERT: d 138 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.6891 (mp0) REVERT: d 146 MET cc_start: 0.8982 (mmm) cc_final: 0.8728 (mmm) REVERT: o 102 ASN cc_start: 0.8204 (m-40) cc_final: 0.7937 (m110) REVERT: o 146 MET cc_start: 0.8851 (mmm) cc_final: 0.8326 (mmm) REVERT: I 138 GLU cc_start: 0.7692 (OUTLIER) cc_final: 0.7281 (mp0) REVERT: T 108 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7523 (mtm180) REVERT: T 135 LYS cc_start: 0.8700 (OUTLIER) cc_final: 0.8305 (mptp) REVERT: e 45 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.6935 (tm-30) REVERT: p 70 GLU cc_start: 0.6053 (OUTLIER) cc_final: 0.5570 (pp20) REVERT: p 102 ASN cc_start: 0.8342 (m-40) cc_final: 0.8116 (m110) REVERT: 0 122 GLU cc_start: 0.7016 (OUTLIER) cc_final: 0.6723 (mp0) REVERT: 0 135 LYS cc_start: 0.8616 (mptt) cc_final: 0.8369 (mmmt) REVERT: U 108 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.7527 (mtm180) REVERT: f 45 GLU cc_start: 0.7516 (OUTLIER) cc_final: 0.6950 (tm-30) REVERT: f 135 LYS cc_start: 0.8694 (OUTLIER) cc_final: 0.8206 (mptt) REVERT: q 70 GLU cc_start: 0.5989 (OUTLIER) cc_final: 0.5492 (pp20) REVERT: 1 122 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6726 (mp0) REVERT: 1 135 LYS cc_start: 0.8617 (mptt) cc_final: 0.8396 (mmmt) REVERT: K 146 MET cc_start: 0.8960 (mmm) cc_final: 0.8643 (mmm) REVERT: V 11 GLU cc_start: 0.6679 (OUTLIER) cc_final: 0.6475 (mm-30) REVERT: g 108 ARG cc_start: 0.8474 (OUTLIER) cc_final: 0.7647 (mtm-85) REVERT: g 135 LYS cc_start: 0.8680 (mptt) cc_final: 0.8415 (mmmm) REVERT: r 108 ARG cc_start: 0.8674 (OUTLIER) cc_final: 0.8329 (mtm180) REVERT: r 122 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6831 (mp0) REVERT: L 11 GLU cc_start: 0.6987 (OUTLIER) cc_final: 0.6617 (mp0) REVERT: L 135 LYS cc_start: 0.8634 (mmtm) cc_final: 0.8330 (mmmm) REVERT: h 45 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.7153 (tm-30) REVERT: s 108 ARG cc_start: 0.8639 (OUTLIER) cc_final: 0.8332 (mtm180) REVERT: s 122 GLU cc_start: 0.7161 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: M 108 ARG cc_start: 0.8433 (mtp180) cc_final: 0.8157 (mtp180) REVERT: M 135 LYS cc_start: 0.8745 (mptt) cc_final: 0.8383 (mmmm) REVERT: X 135 LYS cc_start: 0.8643 (mptt) cc_final: 0.8429 (mmmm) REVERT: t 151 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.7926 (ttmt) REVERT: N 135 LYS cc_start: 0.8734 (mptt) cc_final: 0.8453 (mmmm) REVERT: u 102 ASN cc_start: 0.8368 (m-40) cc_final: 0.8012 (m-40) REVERT: 5 1 MET cc_start: 0.7931 (ttp) cc_final: 0.7573 (ttm) REVERT: 5 70 GLU cc_start: 0.6420 (pm20) cc_final: 0.6052 (pp20) REVERT: 5 102 ASN cc_start: 0.8254 (m-40) cc_final: 0.8044 (m110) REVERT: 5 146 MET cc_start: 0.8896 (mmm) cc_final: 0.8457 (mmm) REVERT: O 108 ARG cc_start: 0.8434 (mtp180) cc_final: 0.8161 (mtp180) REVERT: O 135 LYS cc_start: 0.8750 (mptt) cc_final: 0.8382 (mmmm) REVERT: Z 135 LYS cc_start: 0.8626 (mptt) cc_final: 0.8418 (mmmm) REVERT: v 98 LYS cc_start: 0.8668 (tttp) cc_final: 0.8374 (ttpp) REVERT: v 102 ASN cc_start: 0.8227 (m-40) cc_final: 0.7981 (m110) REVERT: 6 32 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.7258 (mp0) REVERT: P 135 LYS cc_start: 0.8734 (mptt) cc_final: 0.8460 (mmmm) REVERT: a 11 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6838 (mp0) REVERT: w 102 ASN cc_start: 0.8354 (m-40) cc_final: 0.8012 (m-40) REVERT: 7 102 ASN cc_start: 0.8313 (m-40) cc_final: 0.8077 (m110) REVERT: 7 151 LYS cc_start: 0.8252 (ttmp) cc_final: 0.8041 (ttpt) outliers start: 362 outliers final: 272 residues processed: 1811 average time/residue: 1.5984 time to fit residues: 3753.2612 Evaluate side-chains 1893 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1589 time to evaluate : 6.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 151 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 104 SER Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain n residue 70 GLU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 66 LEU Chi-restraints excluded: chain y residue 151 LYS Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 151 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain S residue 122 GLU Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 108 ARG Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 11 GLU Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 102 ASN Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 104 SER Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 11 GLU Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 7 LYS Chi-restraints excluded: chain V residue 11 GLU Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 2 GLN Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 151 LYS Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 2 GLN Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 5 GLU Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 5 GLU Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 9.9990 chunk 346 optimal weight: 10.0000 chunk 518 optimal weight: 0.9980 chunk 261 optimal weight: 2.9990 chunk 170 optimal weight: 7.9990 chunk 168 optimal weight: 6.9990 chunk 551 optimal weight: 5.9990 chunk 590 optimal weight: 6.9990 chunk 428 optimal weight: 10.0000 chunk 80 optimal weight: 3.9990 chunk 681 optimal weight: 0.7980 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN p 132 HIS 1 102 ASN V 123 GLN L 132 HIS W 123 GLN M 132 HIS 4 132 HIS Y 2 GLN O 132 HIS 6 132 HIS a 2 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8369 moved from start: 0.2310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 71700 Z= 0.232 Angle : 0.571 10.299 96900 Z= 0.313 Chirality : 0.048 0.144 11220 Planarity : 0.005 0.054 12540 Dihedral : 5.431 59.591 10098 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 4.04 % Allowed : 20.18 % Favored : 75.78 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.46 (0.09), residues: 9120 helix: 2.55 (0.08), residues: 4560 sheet: 0.80 (0.11), residues: 2220 loop : 0.73 (0.14), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP s 137 HIS 0.005 0.001 HIS o 41 PHE 0.015 0.002 PHE r 89 TYR 0.014 0.003 TYR 7 4 ARG 0.007 0.000 ARG 7 44 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1953 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1662 time to evaluate : 6.197 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8386 (mmmm) REVERT: B 5 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7140 (pp20) REVERT: B 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8389 (mptp) REVERT: B 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8544 (mmm) REVERT: C 11 GLU cc_start: 0.6942 (OUTLIER) cc_final: 0.6720 (mp0) REVERT: C 146 MET cc_start: 0.8960 (mmm) cc_final: 0.8695 (mmm) REVERT: D 146 MET cc_start: 0.8919 (mmm) cc_final: 0.8298 (mmm) REVERT: E 58 GLU cc_start: 0.8069 (mp0) cc_final: 0.7802 (mp0) REVERT: E 98 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8292 (ttmt) REVERT: F 1 MET cc_start: 0.8024 (OUTLIER) cc_final: 0.7704 (ttp) REVERT: F 135 LYS cc_start: 0.8678 (mptt) cc_final: 0.8367 (mmmt) REVERT: Q 11 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6888 (tm-30) REVERT: b 69 LYS cc_start: 0.7906 (OUTLIER) cc_final: 0.7547 (mtmm) REVERT: b 135 LYS cc_start: 0.8615 (mptt) cc_final: 0.8346 (mmmm) REVERT: x 135 LYS cc_start: 0.8591 (mptt) cc_final: 0.8297 (mptp) REVERT: G 135 LYS cc_start: 0.8682 (mptt) cc_final: 0.8335 (mmmm) REVERT: R 135 LYS cc_start: 0.8701 (OUTLIER) cc_final: 0.8159 (mptp) REVERT: c 122 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6749 (mt-10) REVERT: c 135 LYS cc_start: 0.8627 (mptt) cc_final: 0.8361 (mmmm) REVERT: y 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8317 (mptp) REVERT: H 135 LYS cc_start: 0.8635 (mptt) cc_final: 0.8393 (mmmm) REVERT: S 135 LYS cc_start: 0.8644 (mptt) cc_final: 0.8381 (mptp) REVERT: S 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8560 (mmm) REVERT: d 146 MET cc_start: 0.8985 (mmm) cc_final: 0.8756 (mmm) REVERT: o 146 MET cc_start: 0.8863 (mmm) cc_final: 0.8366 (mmm) REVERT: e 45 GLU cc_start: 0.7500 (OUTLIER) cc_final: 0.6923 (tm-30) REVERT: p 70 GLU cc_start: 0.5998 (OUTLIER) cc_final: 0.5498 (pp20) REVERT: p 102 ASN cc_start: 0.8312 (m-40) cc_final: 0.8094 (m110) REVERT: 0 135 LYS cc_start: 0.8586 (mptt) cc_final: 0.8341 (mmmt) REVERT: f 45 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.6933 (tm-30) REVERT: f 135 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8160 (mptt) REVERT: q 70 GLU cc_start: 0.5997 (OUTLIER) cc_final: 0.5489 (pp20) REVERT: 1 122 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6721 (mp0) REVERT: 1 135 LYS cc_start: 0.8601 (mptt) cc_final: 0.8378 (mmmt) REVERT: K 146 MET cc_start: 0.8983 (mmm) cc_final: 0.8728 (mmm) REVERT: g 108 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7575 (mtm-85) REVERT: g 135 LYS cc_start: 0.8647 (mptt) cc_final: 0.8355 (mmmm) REVERT: r 108 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8243 (mtm180) REVERT: L 11 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6595 (mp0) REVERT: L 135 LYS cc_start: 0.8595 (mmtm) cc_final: 0.8290 (mmmm) REVERT: h 45 GLU cc_start: 0.7371 (OUTLIER) cc_final: 0.7162 (tm-30) REVERT: s 108 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8256 (mtm180) REVERT: s 122 GLU cc_start: 0.7113 (OUTLIER) cc_final: 0.6772 (mp0) REVERT: M 108 ARG cc_start: 0.8420 (mtp180) cc_final: 0.8144 (mtp180) REVERT: M 135 LYS cc_start: 0.8719 (mptt) cc_final: 0.8394 (mmmm) REVERT: X 135 LYS cc_start: 0.8623 (mptt) cc_final: 0.8417 (mmmm) REVERT: t 151 LYS cc_start: 0.8250 (OUTLIER) cc_final: 0.7891 (ttmt) REVERT: N 135 LYS cc_start: 0.8715 (mptt) cc_final: 0.8437 (mmmm) REVERT: u 102 ASN cc_start: 0.8348 (m-40) cc_final: 0.7988 (m-40) REVERT: 5 1 MET cc_start: 0.7893 (ttp) cc_final: 0.7537 (ttm) REVERT: 5 70 GLU cc_start: 0.6260 (pm20) cc_final: 0.6018 (pp20) REVERT: 5 102 ASN cc_start: 0.8238 (m-40) cc_final: 0.8015 (m110) REVERT: 5 146 MET cc_start: 0.8912 (mmm) cc_final: 0.8407 (mmm) REVERT: O 108 ARG cc_start: 0.8422 (mtp180) cc_final: 0.8149 (mtp180) REVERT: O 135 LYS cc_start: 0.8722 (mptt) cc_final: 0.8392 (mmmm) REVERT: P 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8444 (mmmm) REVERT: a 11 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6762 (mp0) REVERT: w 102 ASN cc_start: 0.8396 (m-40) cc_final: 0.8042 (m-40) REVERT: 7 102 ASN cc_start: 0.8285 (m-40) cc_final: 0.8042 (m110) outliers start: 291 outliers final: 216 residues processed: 1828 average time/residue: 1.5249 time to fit residues: 3632.7947 Evaluate side-chains 1854 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1616 time to evaluate : 6.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 7 LYS Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 151 LYS Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 5.9990 chunk 831 optimal weight: 0.9980 chunk 758 optimal weight: 10.0000 chunk 808 optimal weight: 8.9990 chunk 830 optimal weight: 0.8980 chunk 486 optimal weight: 10.0000 chunk 352 optimal weight: 9.9990 chunk 634 optimal weight: 10.0000 chunk 248 optimal weight: 5.9990 chunk 730 optimal weight: 10.0000 chunk 764 optimal weight: 6.9990 overall best weight: 4.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS z 102 ASN q 102 ASN 1 102 ASN V 123 GLN 2 132 HIS W 123 GLN 3 132 HIS Y 2 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.2302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 71700 Z= 0.295 Angle : 0.624 10.826 96900 Z= 0.342 Chirality : 0.050 0.162 11220 Planarity : 0.006 0.056 12540 Dihedral : 5.446 60.280 10089 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 4.25 % Allowed : 20.26 % Favored : 75.49 % Cbeta Deviations : 0.44 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.36 (0.09), residues: 9120 helix: 2.45 (0.08), residues: 4560 sheet: 0.76 (0.11), residues: 2220 loop : 0.72 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP 0 137 HIS 0.007 0.001 HIS 4 41 PHE 0.016 0.002 PHE A 89 TYR 0.021 0.004 TYR E 91 ARG 0.008 0.001 ARG c 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1930 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 1624 time to evaluate : 6.448 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8672 (mptt) cc_final: 0.8358 (mptm) REVERT: B 5 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.7179 (pp20) REVERT: B 135 LYS cc_start: 0.8648 (mptt) cc_final: 0.8381 (mptp) REVERT: B 138 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7472 (mp0) REVERT: B 146 MET cc_start: 0.8900 (mmm) cc_final: 0.8535 (mmm) REVERT: C 11 GLU cc_start: 0.6947 (OUTLIER) cc_final: 0.6722 (mp0) REVERT: D 102 ASN cc_start: 0.8151 (m-40) cc_final: 0.7917 (m110) REVERT: D 146 MET cc_start: 0.8908 (mmm) cc_final: 0.8376 (mmm) REVERT: E 58 GLU cc_start: 0.8074 (mp0) cc_final: 0.7803 (mp0) REVERT: F 1 MET cc_start: 0.8032 (OUTLIER) cc_final: 0.7728 (ttp) REVERT: F 135 LYS cc_start: 0.8684 (mptt) cc_final: 0.8365 (mmmt) REVERT: Q 11 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6907 (tm-30) REVERT: b 69 LYS cc_start: 0.7882 (OUTLIER) cc_final: 0.7599 (mtmm) REVERT: b 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8357 (mmmm) REVERT: m 44 ARG cc_start: 0.7708 (OUTLIER) cc_final: 0.7165 (mtp85) REVERT: x 135 LYS cc_start: 0.8609 (mptt) cc_final: 0.8332 (mptp) REVERT: G 135 LYS cc_start: 0.8686 (mptt) cc_final: 0.8352 (mmmt) REVERT: R 135 LYS cc_start: 0.8701 (OUTLIER) cc_final: 0.8157 (mptp) REVERT: c 122 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6730 (mt-10) REVERT: c 135 LYS cc_start: 0.8650 (mptt) cc_final: 0.8377 (mmmm) REVERT: y 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8352 (mptp) REVERT: H 135 LYS cc_start: 0.8674 (mptt) cc_final: 0.8357 (mptm) REVERT: S 135 LYS cc_start: 0.8642 (mptt) cc_final: 0.8372 (mptp) REVERT: S 138 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7469 (mp0) REVERT: S 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8552 (mmm) REVERT: d 146 MET cc_start: 0.8968 (mmm) cc_final: 0.8723 (mmm) REVERT: o 102 ASN cc_start: 0.8166 (m-40) cc_final: 0.7920 (m110) REVERT: o 146 MET cc_start: 0.8850 (mmm) cc_final: 0.8339 (mmm) REVERT: e 45 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.6930 (tm-30) REVERT: p 70 GLU cc_start: 0.6008 (OUTLIER) cc_final: 0.5504 (pp20) REVERT: p 102 ASN cc_start: 0.8313 (m-40) cc_final: 0.8093 (m110) REVERT: 0 122 GLU cc_start: 0.7003 (OUTLIER) cc_final: 0.6721 (mp0) REVERT: 0 135 LYS cc_start: 0.8609 (mptt) cc_final: 0.8361 (mmmt) REVERT: U 108 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.7481 (mtm180) REVERT: f 45 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.6941 (tm-30) REVERT: f 135 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8202 (mptt) REVERT: q 70 GLU cc_start: 0.5969 (OUTLIER) cc_final: 0.5459 (pp20) REVERT: 1 122 GLU cc_start: 0.7019 (OUTLIER) cc_final: 0.6724 (mp0) REVERT: 1 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8385 (mmmt) REVERT: K 109 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8035 (ttpt) REVERT: g 108 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.7604 (mtm-85) REVERT: g 135 LYS cc_start: 0.8671 (mptt) cc_final: 0.8405 (mmmm) REVERT: r 108 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8348 (mtm180) REVERT: L 11 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6601 (mp0) REVERT: L 135 LYS cc_start: 0.8608 (mmtm) cc_final: 0.8313 (mmmm) REVERT: s 108 ARG cc_start: 0.8639 (OUTLIER) cc_final: 0.8336 (mtm180) REVERT: s 122 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6806 (mp0) REVERT: M 108 ARG cc_start: 0.8426 (mtp180) cc_final: 0.8141 (mtp180) REVERT: M 135 LYS cc_start: 0.8756 (mptt) cc_final: 0.8421 (mmmm) REVERT: X 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8420 (mmmm) REVERT: t 151 LYS cc_start: 0.8284 (OUTLIER) cc_final: 0.7888 (ttmt) REVERT: N 135 LYS cc_start: 0.8715 (mptt) cc_final: 0.8438 (mmmm) REVERT: u 102 ASN cc_start: 0.8355 (m-40) cc_final: 0.7988 (m-40) REVERT: u 109 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8504 (ttmp) REVERT: 5 1 MET cc_start: 0.7909 (ttp) cc_final: 0.7558 (ttm) REVERT: 5 70 GLU cc_start: 0.6363 (pm20) cc_final: 0.6039 (pp20) REVERT: 5 102 ASN cc_start: 0.8248 (m-40) cc_final: 0.8044 (m110) REVERT: 5 146 MET cc_start: 0.8882 (mmm) cc_final: 0.8450 (mmm) REVERT: O 108 ARG cc_start: 0.8443 (mtp180) cc_final: 0.8161 (mtp180) REVERT: O 135 LYS cc_start: 0.8759 (mptt) cc_final: 0.8426 (mmmm) REVERT: P 135 LYS cc_start: 0.8718 (mptt) cc_final: 0.8447 (mmmm) REVERT: a 11 GLU cc_start: 0.7008 (OUTLIER) cc_final: 0.6748 (mp0) REVERT: w 102 ASN cc_start: 0.8347 (m-40) cc_final: 0.8006 (m-40) REVERT: 7 102 ASN cc_start: 0.8291 (m-40) cc_final: 0.8059 (m110) outliers start: 306 outliers final: 242 residues processed: 1803 average time/residue: 1.5377 time to fit residues: 3609.7385 Evaluate side-chains 1881 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1612 time to evaluate : 6.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 56 SER Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 32 GLU Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain S residue 138 GLU Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 11 GLU Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 98 LYS Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 2 GLN Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 151 LYS Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 56 SER Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 805 optimal weight: 9.9990 chunk 530 optimal weight: 0.0040 chunk 854 optimal weight: 1.9990 chunk 521 optimal weight: 5.9990 chunk 405 optimal weight: 7.9990 chunk 594 optimal weight: 0.9990 chunk 896 optimal weight: 6.9990 chunk 825 optimal weight: 10.0000 chunk 713 optimal weight: 8.9990 chunk 74 optimal weight: 8.9990 chunk 551 optimal weight: 9.9990 overall best weight: 3.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS ** z 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 102 ASN 1 102 ASN V 123 GLN W 123 GLN 3 132 HIS Y 2 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.2342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 71700 Z= 0.245 Angle : 0.584 10.919 96900 Z= 0.320 Chirality : 0.049 0.148 11220 Planarity : 0.005 0.053 12540 Dihedral : 5.306 59.604 10087 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 3.75 % Allowed : 20.94 % Favored : 75.31 % Cbeta Deviations : 0.31 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.47 (0.09), residues: 9120 helix: 2.55 (0.08), residues: 4560 sheet: 0.80 (0.11), residues: 2220 loop : 0.75 (0.14), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP c 137 HIS 0.005 0.001 HIS D 41 PHE 0.014 0.002 PHE s 89 TYR 0.022 0.003 TYR E 91 ARG 0.008 0.000 ARG c 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1895 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1625 time to evaluate : 6.181 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8656 (mptt) cc_final: 0.8348 (mptm) REVERT: B 5 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7140 (pp20) REVERT: B 135 LYS cc_start: 0.8631 (mptt) cc_final: 0.8370 (mptp) REVERT: B 146 MET cc_start: 0.8911 (mmm) cc_final: 0.8558 (mmm) REVERT: D 102 ASN cc_start: 0.8173 (m-40) cc_final: 0.7933 (m110) REVERT: D 146 MET cc_start: 0.8913 (mmm) cc_final: 0.8296 (mmm) REVERT: E 58 GLU cc_start: 0.8069 (mp0) cc_final: 0.7800 (mp0) REVERT: E 98 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8324 (ttmt) REVERT: F 1 MET cc_start: 0.8034 (OUTLIER) cc_final: 0.7736 (ttp) REVERT: F 135 LYS cc_start: 0.8668 (mptt) cc_final: 0.8352 (mmmt) REVERT: Q 11 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6892 (tm-30) REVERT: b 69 LYS cc_start: 0.7897 (OUTLIER) cc_final: 0.7569 (mtmm) REVERT: b 135 LYS cc_start: 0.8617 (mptt) cc_final: 0.8345 (mmmm) REVERT: m 44 ARG cc_start: 0.7681 (OUTLIER) cc_final: 0.7149 (mtp85) REVERT: x 135 LYS cc_start: 0.8587 (mptt) cc_final: 0.8295 (mptp) REVERT: G 135 LYS cc_start: 0.8568 (mptt) cc_final: 0.8314 (mmmt) REVERT: R 135 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8148 (mptp) REVERT: c 122 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6742 (mt-10) REVERT: c 135 LYS cc_start: 0.8623 (mptt) cc_final: 0.8360 (mmmm) REVERT: y 135 LYS cc_start: 0.8617 (mptt) cc_final: 0.8323 (mptp) REVERT: H 135 LYS cc_start: 0.8661 (mptt) cc_final: 0.8388 (mmmm) REVERT: S 135 LYS cc_start: 0.8626 (mptt) cc_final: 0.8362 (mptp) REVERT: S 146 MET cc_start: 0.8916 (mmm) cc_final: 0.8577 (mmm) REVERT: d 146 MET cc_start: 0.8971 (mmm) cc_final: 0.8732 (mmm) REVERT: o 146 MET cc_start: 0.8860 (mmm) cc_final: 0.8357 (mmm) REVERT: e 45 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: p 102 ASN cc_start: 0.8309 (m-40) cc_final: 0.8092 (m110) REVERT: 0 122 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6720 (mp0) REVERT: 0 135 LYS cc_start: 0.8587 (mptt) cc_final: 0.8340 (mmmt) REVERT: U 108 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7458 (mtm180) REVERT: U 146 MET cc_start: 0.8754 (mmm) cc_final: 0.8438 (tpp) REVERT: f 45 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.6934 (tm-30) REVERT: f 135 LYS cc_start: 0.8676 (OUTLIER) cc_final: 0.8167 (mptt) REVERT: q 70 GLU cc_start: 0.5974 (OUTLIER) cc_final: 0.5471 (pp20) REVERT: 1 122 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6721 (mp0) REVERT: 1 135 LYS cc_start: 0.8601 (mptt) cc_final: 0.8377 (mmmt) REVERT: K 109 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8009 (ttpt) REVERT: g 108 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7578 (mtm-85) REVERT: g 135 LYS cc_start: 0.8640 (mptt) cc_final: 0.8382 (mmmm) REVERT: r 108 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.8296 (mtm180) REVERT: L 11 GLU cc_start: 0.6966 (OUTLIER) cc_final: 0.6591 (mp0) REVERT: L 135 LYS cc_start: 0.8598 (mmtm) cc_final: 0.8302 (mmmm) REVERT: h 45 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.7170 (tm-30) REVERT: s 108 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8249 (mtm180) REVERT: M 108 ARG cc_start: 0.8416 (mtp180) cc_final: 0.8131 (mtp180) REVERT: M 135 LYS cc_start: 0.8733 (mptt) cc_final: 0.8400 (mmmm) REVERT: X 135 LYS cc_start: 0.8616 (mptt) cc_final: 0.8413 (mmmm) REVERT: t 151 LYS cc_start: 0.8248 (OUTLIER) cc_final: 0.7854 (ttmt) REVERT: N 135 LYS cc_start: 0.8713 (mptt) cc_final: 0.8437 (mmmm) REVERT: u 102 ASN cc_start: 0.8338 (m-40) cc_final: 0.7983 (m-40) REVERT: u 109 LYS cc_start: 0.8832 (OUTLIER) cc_final: 0.8485 (ttmp) REVERT: 5 1 MET cc_start: 0.7877 (ttp) cc_final: 0.7555 (ttm) REVERT: 5 70 GLU cc_start: 0.6408 (pm20) cc_final: 0.6026 (pp20) REVERT: 5 102 ASN cc_start: 0.8256 (m-40) cc_final: 0.8036 (m110) REVERT: 5 146 MET cc_start: 0.8902 (mmm) cc_final: 0.8408 (mmm) REVERT: O 108 ARG cc_start: 0.8416 (mtp180) cc_final: 0.8138 (mtp180) REVERT: O 135 LYS cc_start: 0.8736 (mptt) cc_final: 0.8402 (mmmm) REVERT: P 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8443 (mmmm) REVERT: a 11 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6689 (mp0) REVERT: w 102 ASN cc_start: 0.8390 (m-40) cc_final: 0.8044 (m-40) REVERT: 7 102 ASN cc_start: 0.8292 (m-40) cc_final: 0.8054 (m110) outliers start: 270 outliers final: 230 residues processed: 1784 average time/residue: 1.6098 time to fit residues: 3753.2434 Evaluate side-chains 1864 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1610 time to evaluate : 6.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 131 LYS Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 69 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 56 SER Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 131 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 45 GLU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 98 LYS Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 28 ASP Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 98 LYS Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 2 GLN Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 151 LYS Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 20 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 437 optimal weight: 9.9990 chunk 567 optimal weight: 10.0000 chunk 760 optimal weight: 8.9990 chunk 218 optimal weight: 0.6980 chunk 658 optimal weight: 8.9990 chunk 105 optimal weight: 10.0000 chunk 198 optimal weight: 4.9990 chunk 715 optimal weight: 8.9990 chunk 299 optimal weight: 6.9990 chunk 734 optimal weight: 0.9990 chunk 90 optimal weight: 8.9990 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 88 HIS y 88 HIS z 102 ASN q 102 ASN 1 102 ASN V 123 GLN 2 132 HIS W 123 GLN Y 2 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.130291 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.115049 restraints weight = 70908.486| |-----------------------------------------------------------------------------| r_work (start): 0.3302 rms_B_bonded: 1.16 r_work: 0.3173 rms_B_bonded: 1.75 restraints_weight: 0.5000 r_work: 0.3041 rms_B_bonded: 2.99 restraints_weight: 0.2500 r_work (final): 0.3041 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3033 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3033 r_free = 0.3033 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3033 r_free = 0.3033 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.09 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3033 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8673 moved from start: 0.2317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 71700 Z= 0.315 Angle : 0.642 11.829 96900 Z= 0.352 Chirality : 0.051 0.165 11220 Planarity : 0.006 0.056 12540 Dihedral : 5.378 60.469 10083 Min Nonbonded Distance : 2.543 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 4.11 % Allowed : 20.69 % Favored : 75.19 % Cbeta Deviations : 0.52 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.32 (0.09), residues: 9120 helix: 2.41 (0.08), residues: 4560 sheet: 0.74 (0.11), residues: 2220 loop : 0.70 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 1 137 HIS 0.007 0.002 HIS D 41 PHE 0.016 0.002 PHE A 89 TYR 0.025 0.004 TYR E 91 ARG 0.008 0.001 ARG c 44 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45273.87 seconds wall clock time: 766 minutes 18.16 seconds (45978.16 seconds total)