==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-APR-12 4EWL . COMPND 2 MOLECULE: 1D-MYO-INOSITOL 2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCO . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.G.BROADLEY,B.T.SEWELL,B.W.WEBER,M.J.MARAKALALA,D.J.STEENKA . 589 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25280.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 33 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 150 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 0 0 1 1 0 0 2 0 6 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 3 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 105 0, 0.0 2,-0.2 0, 0.0 295,-0.0 0.000 360.0 360.0 360.0-122.2 -1.1 -38.8 45.3 2 2 A S - 0 0 67 1,-0.1 4,-0.1 3,-0.0 0, 0.0 -0.818 360.0 -78.1 143.6-170.2 -2.5 -36.9 42.2 3 3 A E S S+ 0 0 155 -2,-0.2 -1,-0.1 1,-0.1 0, 0.0 0.971 104.7 49.5 -93.8 -56.9 -4.0 -37.6 38.7 4 4 A T S S- 0 0 52 1,-0.1 2,-0.1 29,-0.0 29,-0.1 -0.664 93.4-112.9 -78.2 134.0 -1.2 -38.6 36.2 5 5 A P - 0 0 22 0, 0.0 29,-2.7 0, 0.0 2,-0.4 -0.436 28.1-153.1 -69.6 150.0 1.1 -41.3 37.6 6 6 A R E -a 34 0A 20 27,-0.2 125,-2.2 123,-0.2 126,-1.5 -0.976 13.0-178.7-130.7 125.8 4.7 -40.4 38.4 7 7 A L E -ab 35 132A 3 27,-2.5 29,-2.4 -2,-0.4 2,-0.4 -0.971 8.4-163.6-129.8 144.1 7.6 -42.8 38.5 8 8 A L E -ab 36 133A 1 124,-2.7 126,-2.2 -2,-0.4 2,-0.5 -0.995 0.5-166.0-130.3 125.2 11.3 -42.3 39.2 9 9 A F E -ab 37 134A 0 27,-2.3 29,-2.5 -2,-0.4 2,-0.6 -0.972 8.8-157.4-110.6 124.3 14.2 -44.6 38.3 10 10 A V E +a 38 0A 0 124,-3.0 126,-0.4 -2,-0.5 2,-0.2 -0.891 20.5 172.0-107.6 116.6 17.5 -44.0 40.0 11 11 A H E -a 39 0A 0 27,-3.3 29,-2.4 -2,-0.6 30,-0.1 -0.717 35.3-137.1-123.0 170.4 20.6 -45.5 38.2 12 12 A A S S+ 0 0 0 -2,-0.2 29,-1.0 27,-0.2 31,-0.2 0.869 79.6 15.1 -93.8 -44.3 24.3 -45.4 38.4 13 13 A H S >> S- 0 0 10 27,-0.2 3,-1.4 29,-0.1 4,-0.5 -0.900 87.4 -82.1-135.3 158.9 25.5 -44.9 34.8 14 14 A P T 34 S+ 0 0 0 0, 0.0 58,-0.1 0, 0.0 55,-0.0 -0.550 118.5 27.0 -63.3 119.9 24.3 -44.0 31.4 15 15 A D T >> S+ 0 0 13 -2,-0.4 4,-3.0 57,-0.1 3,-0.7 -0.147 92.6 95.7 115.5 -29.1 22.7 -47.1 29.9 16 16 A D H <>>S+ 0 0 8 -3,-1.4 4,-2.5 1,-0.3 5,-0.5 0.873 83.3 56.4 -54.7 -36.7 21.7 -48.7 33.2 17 17 A E H 3X5S+ 0 0 0 -4,-0.5 4,-1.2 1,-0.2 -1,-0.3 0.841 114.1 37.5 -66.9 -32.0 18.3 -47.2 32.7 18 18 A S H <>5S+ 0 0 0 -3,-0.7 4,-1.4 3,-0.2 5,-0.3 0.885 116.6 49.8 -87.6 -40.7 17.8 -48.9 29.3 19 19 A L H <5S+ 0 0 49 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.906 125.6 28.1 -63.4 -44.1 19.5 -52.2 30.2 20 20 A S H <5S+ 0 0 34 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.897 141.2 7.5 -80.3 -49.3 17.4 -52.6 33.4 21 21 A N H X S+ 0 0 0 -5,-0.3 4,-2.2 245,-0.2 -1,-0.2 0.897 114.8 50.7 -70.3 -35.5 10.8 -51.5 28.3 24 24 A T H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.930 111.1 48.9 -65.8 -46.7 9.2 -50.5 31.7 25 25 A I H X S+ 0 0 0 -4,-3.1 4,-2.8 -8,-0.2 5,-0.3 0.968 114.1 44.6 -58.0 -54.3 10.0 -46.8 31.1 26 26 A A H X S+ 0 0 6 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.866 109.5 58.8 -59.4 -39.1 8.6 -46.8 27.5 27 27 A H H X S+ 0 0 29 -4,-2.2 4,-0.5 -5,-0.2 -1,-0.2 0.967 112.9 36.5 -50.8 -55.1 5.6 -48.7 28.7 28 28 A Y H ><>S+ 0 0 9 -4,-2.4 5,-2.4 1,-0.2 3,-0.8 0.885 114.6 53.3 -74.5 -36.8 4.6 -46.0 31.2 29 29 A T H ><5S+ 0 0 29 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.895 107.0 54.5 -64.9 -34.3 5.6 -42.9 29.1 30 30 A S H 3<5S+ 0 0 63 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.697 105.2 53.8 -74.7 -17.0 3.5 -44.2 26.3 31 31 A R T <<5S- 0 0 141 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.223 126.6 -98.4 -98.5 10.6 0.5 -44.5 28.6 32 32 A G T < 5S+ 0 0 49 -3,-1.6 -3,-0.2 1,-0.3 2,-0.1 0.505 74.3 145.6 87.1 8.2 0.9 -40.8 29.6 33 33 A A < - 0 0 10 -5,-2.4 2,-0.7 -6,-0.1 -1,-0.3 -0.475 53.5-118.9 -73.2 153.1 2.7 -41.3 32.8 34 34 A Q E +a 6 0A 104 -29,-2.7 -27,-2.5 -2,-0.1 2,-0.4 -0.809 40.4 179.3 -92.1 110.6 5.4 -38.8 34.0 35 35 A V E -a 7 0A 9 -2,-0.7 2,-0.4 45,-0.2 -27,-0.2 -0.949 8.5-178.3-117.9 132.1 8.7 -40.7 34.2 36 36 A H E -a 8 0A 55 -29,-2.4 -27,-2.3 -2,-0.4 2,-0.4 -0.956 12.8-151.5-123.6 150.9 12.0 -39.4 35.2 37 37 A V E -a 9 0A 0 46,-0.4 48,-0.8 -2,-0.4 2,-0.5 -0.983 4.4-159.2-115.9 130.1 15.4 -41.0 35.4 38 38 A V E -ac 10 85A 0 -29,-2.5 -27,-3.3 -2,-0.4 2,-0.5 -0.937 6.7-163.1-103.2 131.1 18.1 -39.9 37.8 39 39 A T E -ac 11 86A 0 46,-3.1 48,-2.1 -2,-0.5 -27,-0.2 -0.971 7.5-157.3-116.8 126.3 21.7 -40.9 36.8 40 40 A C S S+ 0 0 2 -29,-2.4 53,-0.4 -2,-0.5 2,-0.3 0.657 71.3 18.0 -85.3 -17.4 24.2 -40.6 39.6 41 41 A T - 0 0 3 -29,-1.0 53,-0.2 -30,-0.1 -1,-0.1 -0.965 68.0-121.3-148.4 162.5 27.4 -40.4 37.5 42 42 A L - 0 0 0 51,-0.4 26,-0.2 -2,-0.3 -29,-0.1 0.583 52.3-114.5 -80.8 -13.0 28.5 -39.5 33.9 43 43 A G > + 0 0 0 -31,-0.2 3,-1.9 -30,-0.1 51,-0.1 0.817 53.7 163.6 84.9 32.7 30.2 -42.9 33.4 44 44 A E T 3 + 0 0 1 1,-0.3 20,-0.4 20,-0.1 14,-0.3 0.702 68.4 55.7 -56.0 -24.3 33.6 -41.4 33.2 45 45 A E T 3 S+ 0 0 47 12,-0.1 -1,-0.3 19,-0.1 53,-0.2 0.304 81.2 125.7 -99.4 9.0 35.3 -44.9 33.7 46 46 A G < - 0 0 12 -3,-1.9 12,-0.4 1,-0.1 2,-0.2 -0.167 58.3-123.1 -67.2 156.0 33.6 -46.7 30.9 47 47 A E - 0 0 108 10,-0.1 2,-0.4 200,-0.1 -1,-0.1 -0.462 27.3-130.3 -81.4 169.9 35.3 -48.7 28.2 48 48 A V - 0 0 25 -2,-0.2 2,-0.4 6,-0.1 199,-0.2 -0.992 4.6-144.0-127.7 133.4 34.5 -47.8 24.6 49 49 A I S S+ 0 0 52 197,-1.7 4,-0.3 -2,-0.4 199,-0.1 -0.791 70.7 19.7 -86.0 136.1 33.5 -50.0 21.8 50 50 A G S S- 0 0 48 -2,-0.4 -2,-0.1 1,-0.1 4,-0.0 -0.095 84.8 -95.8 88.1 162.9 35.0 -49.0 18.4 51 51 A D S > S+ 0 0 152 1,-0.1 3,-1.4 2,-0.1 4,-0.4 0.783 102.7 77.6 -87.9 -30.3 37.9 -46.8 17.4 52 52 A R T 3 S+ 0 0 177 1,-0.3 338,-0.6 2,-0.1 3,-0.3 0.881 112.0 20.2 -56.1 -46.3 36.3 -43.5 16.8 53 53 A W T > S+ 0 0 41 -4,-0.3 3,-1.9 1,-0.2 -1,-0.3 0.223 91.0 112.8-104.6 13.9 35.9 -42.5 20.5 54 54 A A G X S+ 0 0 32 -3,-1.4 3,-1.0 1,-0.3 -1,-0.2 0.785 71.0 59.2 -63.4 -28.6 38.5 -44.9 22.0 55 55 A Q G 3 S+ 0 0 52 -4,-0.4 6,-3.0 335,-0.3 7,-0.3 0.469 87.5 77.4 -80.2 0.6 40.8 -42.1 23.0 56 56 A L G < S+ 0 0 0 -3,-1.9 7,-2.6 5,-0.2 8,-1.2 0.644 71.4 111.5 -80.4 -8.8 38.1 -40.6 25.3 57 57 A T S X >S- 0 0 15 -3,-1.0 5,-2.6 -4,-0.2 3,-2.2 -0.057 85.8-103.4 -71.1 164.4 38.7 -43.2 28.0 58 58 A A T 3 5S+ 0 0 31 -12,-0.4 -1,-0.1 -14,-0.3 -13,-0.1 0.736 119.7 57.4 -60.0 -28.0 40.2 -42.3 31.3 59 59 A D T 3 5S+ 0 0 118 -14,-0.0 -1,-0.3 2,-0.0 -2,-0.1 0.401 121.5 22.9 -85.5 0.8 43.6 -43.8 30.4 60 60 A H T < 5S- 0 0 83 -3,-2.2 -4,-0.2 -6,-0.1 -5,-0.1 0.233 140.1 -13.5-124.9-104.3 43.8 -41.4 27.4 61 61 A A T 5S- 0 0 6 -6,-3.0 -5,-0.2 329,-0.2 -3,-0.2 0.771 76.6-146.2 -79.2 -22.8 41.9 -38.1 27.0 62 62 A D < + 0 0 38 -5,-2.6 -5,-0.2 -7,-0.3 -4,-0.2 0.950 61.3 118.4 57.5 57.8 39.6 -38.9 29.9 63 63 A Q > + 0 0 0 -7,-2.6 4,-1.3 302,-0.1 -6,-0.2 0.040 28.2 114.3-134.8 16.4 36.6 -37.2 28.5 64 64 A L H > + 0 0 0 -8,-1.2 4,-2.3 -20,-0.4 5,-0.2 0.856 69.5 60.1 -68.5 -38.2 34.1 -40.1 28.1 65 65 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.918 104.0 50.0 -55.5 -44.9 31.6 -39.0 30.7 66 66 A G H >4 S+ 0 0 1 1,-0.2 3,-0.6 2,-0.2 4,-0.5 0.900 110.8 50.1 -65.0 -37.2 30.8 -35.7 28.8 67 67 A Y H >X S+ 0 0 45 -4,-1.3 3,-1.6 1,-0.2 4,-1.0 0.903 103.3 59.3 -64.0 -42.0 30.4 -37.6 25.6 68 68 A R H 3X S+ 0 0 5 -4,-2.3 4,-3.1 1,-0.3 5,-0.3 0.712 87.8 76.2 -68.3 -12.1 27.9 -40.1 27.2 69 69 A I H S+ 0 0 44 -3,-1.6 4,-2.3 -4,-0.5 -1,-0.2 0.877 111.7 50.2 -73.8 -38.5 24.6 -37.1 24.5 71 71 A E H X S+ 0 0 10 -4,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.940 112.6 46.6 -61.6 -45.4 24.1 -40.9 24.4 72 72 A L H X S+ 0 0 0 -4,-3.1 4,-2.9 1,-0.2 5,-0.3 0.912 110.5 53.6 -63.1 -43.8 22.0 -40.8 27.5 73 73 A T H X S+ 0 0 44 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.930 111.9 44.3 -58.1 -43.6 20.0 -37.9 26.2 74 74 A A H X S+ 0 0 25 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.890 113.1 51.2 -69.0 -37.9 19.2 -39.8 23.0 75 75 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.950 110.0 49.2 -66.0 -46.0 18.4 -43.0 24.9 76 76 A L H <>S+ 0 0 0 -4,-2.9 5,-3.2 1,-0.2 3,-0.3 0.910 109.6 52.7 -60.4 -41.3 16.0 -41.3 27.2 77 77 A R H ><5S+ 0 0 168 -4,-1.9 3,-1.3 -5,-0.3 -1,-0.2 0.892 105.7 53.0 -61.8 -41.1 14.3 -39.6 24.3 78 78 A A H 3<5S+ 0 0 37 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.817 109.6 50.3 -60.4 -32.4 13.8 -43.0 22.6 79 79 A L T 3<5S- 0 0 2 -4,-1.5 -1,-0.2 -3,-0.3 -50,-0.2 0.425 124.7-104.7 -84.5 -1.7 12.2 -44.1 25.9 80 80 A G T < 5S+ 0 0 49 -3,-1.3 2,-0.4 -4,-0.3 -3,-0.2 0.678 81.5 129.0 86.7 16.3 9.9 -41.0 26.0 81 81 A V < - 0 0 4 -5,-3.2 -1,-0.3 -6,-0.2 -2,-0.2 -0.918 50.1-149.1-108.7 132.5 11.8 -39.2 28.7 82 82 A S + 0 0 105 -2,-0.4 -5,-0.1 1,-0.2 -1,-0.1 0.798 65.5 0.3 -83.9 -28.9 12.8 -35.6 27.8 83 83 A A - 0 0 40 -7,-0.1 -46,-0.4 -46,-0.0 -1,-0.2 -0.995 69.5-106.3-156.1 154.1 16.0 -34.9 29.6 84 84 A P - 0 0 16 0, 0.0 2,-0.4 0, 0.0 -46,-0.1 -0.412 22.3-151.2 -75.4 158.7 18.6 -36.6 31.8 85 85 A I E -c 38 0A 45 -48,-0.8 -46,-3.1 -2,-0.1 2,-0.5 -0.944 7.9-160.6-132.2 112.2 18.9 -35.7 35.5 86 86 A Y E > -c 39 0A 18 -2,-0.4 3,-2.6 -48,-0.2 -46,-0.2 -0.809 29.7-110.5 -96.3 125.3 22.4 -36.1 37.0 87 87 A L T 3 S+ 0 0 1 -48,-2.1 6,-0.4 -2,-0.5 5,-0.2 -0.273 100.3 1.1 -60.4 125.6 22.5 -36.4 40.7 88 88 A G T 3 S- 0 0 19 32,-0.1 -1,-0.3 4,-0.1 2,-0.1 0.516 136.1 -55.2 76.5 5.9 24.0 -33.3 42.3 89 89 A G S X S- 0 0 28 -3,-2.6 3,-2.4 2,-0.1 4,-0.3 0.023 83.2 -53.9 99.7 146.9 24.4 -31.8 38.8 90 90 A A T 3 S+ 0 0 5 262,-0.6 265,-0.3 1,-0.3 271,-0.2 -0.349 128.4 12.3 -58.7 122.3 26.2 -33.2 35.7 91 91 A G T 3 S+ 0 0 4 2,-0.2 -1,-0.3 -2,-0.2 3,-0.1 0.371 89.7 121.1 91.1 -2.8 29.8 -34.1 36.7 92 92 A R S < S+ 0 0 73 -3,-2.4 2,-0.5 1,-0.2 -2,-0.1 0.965 78.7 25.1 -57.7 -56.2 29.3 -33.8 40.5 93 93 A W S S- 0 0 15 -6,-0.4 -51,-0.4 -53,-0.4 15,-0.2 -0.951 84.8-131.3-121.9 122.6 30.2 -37.4 41.4 94 94 A R B -h 108 0B 21 13,-2.5 15,-2.4 -2,-0.5 16,-0.3 -0.449 30.8 -93.5 -76.9 138.0 32.5 -39.5 39.2 95 95 A D - 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