==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-MAY-11 3S4K . COMPND 2 MOLECULE: PUTATIVE ESTERASE RV1847/MT1895; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 248 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12100.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 42.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 8 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 0 0 3 0 2 2 2 2 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 0 0 0 0 0 0 0 0 0 1 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 15 A V > 0 0 70 0, 0.0 4,-1.6 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 120.7 13.8 16.9 7.2 2 16 A P H > + 0 0 51 0, 0.0 4,-1.2 0, 0.0 3,-0.5 0.880 360.0 44.3 -54.0 -49.7 16.6 15.4 5.0 3 17 A F H > S+ 0 0 4 153,-2.2 4,-1.7 1,-0.2 5,-0.2 0.843 107.5 60.8 -65.8 -29.7 17.4 12.3 7.1 4 18 A D H >>S+ 0 0 9 -3,-0.5 5,-2.2 152,-0.3 4,-1.4 0.876 100.1 56.0 -62.8 -35.7 13.6 11.6 7.6 5 19 A S H <5S+ 0 0 91 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.891 105.7 51.1 -61.7 -38.0 13.4 11.3 3.8 6 20 A E H <5S+ 0 0 61 -4,-1.2 -1,-0.2 148,-0.3 -2,-0.2 0.854 112.2 46.6 -64.6 -36.5 16.1 8.6 3.9 7 21 A L H <5S- 0 0 2 -4,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.700 109.3-123.5 -73.4 -24.4 14.1 6.7 6.6 8 22 A G T <5 + 0 0 35 -4,-1.4 2,-0.4 1,-0.2 16,-0.3 0.693 51.5 166.8 79.8 23.7 10.8 7.1 4.7 9 23 A L < - 0 0 14 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.602 13.7-176.0 -80.6 125.4 9.3 8.8 7.8 10 24 A Q E -A 22 0A 133 12,-2.6 12,-2.0 -2,-0.4 2,-0.3 -0.984 17.8-136.9-125.2 123.0 6.0 10.5 7.1 11 25 A F E +A 21 0A 67 -2,-0.4 10,-0.3 10,-0.2 3,-0.1 -0.613 21.7 176.6 -83.3 140.5 4.2 12.6 9.8 12 26 A T E S+ 0 0 83 8,-2.8 2,-0.3 1,-0.3 9,-0.2 0.601 71.1 24.4-109.5 -28.1 0.5 12.2 10.3 13 27 A E E +A 20 0A 103 7,-1.6 7,-2.3 2,-0.0 -1,-0.3 -0.997 58.7 170.5-141.2 141.7 -0.0 14.5 13.3 14 28 A L E +A 19 0A 89 -2,-0.3 5,-0.2 5,-0.2 38,-0.1 -0.903 22.6 117.3-153.2 120.5 1.9 17.5 14.7 15 29 A G E > S-A 18 0A 20 3,-2.4 3,-1.3 -2,-0.3 41,-0.3 -0.955 72.2 -72.2-163.7-176.1 0.9 19.9 17.5 16 30 A P T 3 S+ 0 0 58 0, 0.0 40,-0.1 0, 0.0 3,-0.1 0.734 125.9 47.2 -61.0 -26.5 1.8 21.2 20.9 17 31 A D T 3 S- 0 0 115 1,-0.2 2,-0.3 38,-0.1 35,-0.1 0.488 124.3 -54.3 -98.3 -1.0 0.7 18.1 22.7 18 32 A G E < -A 15 0A 14 -3,-1.3 -3,-2.4 34,-0.2 2,-0.3 -0.951 43.4-113.5 159.0-176.9 2.5 15.6 20.5 19 33 A A E -AB 14 87A 1 68,-0.6 68,-3.0 -2,-0.3 2,-0.4 -0.977 11.8-158.4-149.5 156.4 3.3 14.1 17.1 20 34 A R E +AB 13 86A 107 -7,-2.3 -8,-2.8 -2,-0.3 -7,-1.6 -0.999 17.3 163.4-138.7 138.5 2.8 10.9 15.2 21 35 A A E -AB 11 85A 1 64,-1.8 64,-3.2 -2,-0.4 2,-0.3 -0.965 13.2-159.3-152.4 167.3 4.7 9.5 12.2 22 36 A Q E -AB 10 84A 45 -12,-2.0 -12,-2.6 -2,-0.3 2,-0.3 -0.984 4.5-169.7-150.1 152.5 5.2 6.2 10.4 23 37 A L E - B 0 83A 1 60,-2.0 60,-2.6 -2,-0.3 2,-0.5 -0.976 25.9-118.0-144.5 158.1 7.5 4.4 8.1 24 38 A D E - B 0 82A 90 -2,-0.3 2,-0.6 -16,-0.3 58,-0.2 -0.827 32.3-121.9 -92.2 131.2 7.6 1.2 6.0 25 39 A V E + B 0 81A 9 56,-2.6 56,-0.6 -2,-0.5 54,-0.1 -0.670 41.1 178.1 -73.8 114.7 10.2 -1.3 7.0 26 40 A R > - 0 0 21 -2,-0.6 3,-2.3 54,-0.1 4,-0.2 -0.772 44.3-100.9-114.7 162.8 12.3 -1.8 3.8 27 41 A P G > S+ 0 0 102 0, 0.0 3,-1.6 0, 0.0 102,-0.1 0.829 119.0 62.2 -53.1 -35.4 15.4 -4.0 3.2 28 42 A K G 3 S+ 0 0 79 1,-0.3 104,-0.3 100,-0.1 103,-0.1 0.597 98.8 58.3 -64.8 -13.0 17.7 -1.0 3.4 29 43 A L G < S+ 0 0 1 -3,-2.3 8,-2.7 99,-0.1 -1,-0.3 0.343 90.3 96.3 -98.1 4.6 16.6 -0.5 7.0 30 44 A L B < -L 36 0B 25 -3,-1.6 99,-2.5 6,-0.3 100,-0.3 -0.475 61.6-139.3 -96.5 162.0 17.6 -3.9 8.2 31 45 A Q > - 0 0 47 4,-2.6 3,-2.0 97,-0.2 -1,-0.1 -0.347 47.9 -64.2-106.9-164.3 20.8 -5.1 9.9 32 46 A L T 3 S+ 0 0 74 1,-0.3 -2,-0.0 -2,-0.1 5,-0.0 0.777 129.9 44.5 -54.4 -39.0 23.0 -8.2 9.5 33 47 A T T 3 S- 0 0 105 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.229 119.2 -99.3-102.3 11.7 20.4 -10.7 10.5 34 48 A G S < S+ 0 0 25 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.669 85.9 110.3 84.6 18.8 17.5 -9.4 8.6 35 49 A V S S- 0 0 28 1,-0.1 -4,-2.6 -6,-0.0 -1,-0.3 -0.790 81.1 -70.4-117.9 166.2 15.6 -7.4 11.3 36 50 A V B -L 30 0B 12 42,-2.1 -6,-0.3 -2,-0.3 2,-0.2 -0.278 51.6-114.6 -59.7 131.7 15.2 -3.7 11.7 37 51 A H >> - 0 0 5 -8,-2.7 3,-2.2 1,-0.1 4,-0.8 -0.503 20.4-131.9 -62.7 125.5 18.5 -1.9 12.7 38 52 A G H 3> S+ 0 0 11 1,-0.3 4,-2.5 -2,-0.2 3,-0.3 0.835 104.3 68.7 -52.4 -35.5 17.9 -0.4 16.2 39 53 A G H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.764 90.9 61.6 -50.0 -33.5 19.3 2.9 14.9 40 54 A V H <> S+ 0 0 1 -3,-2.2 4,-2.5 -11,-0.2 -1,-0.2 0.943 107.2 43.2 -62.5 -47.1 16.2 3.3 12.7 41 55 A Y H X S+ 0 0 8 -4,-0.8 4,-2.8 -3,-0.3 5,-0.2 0.913 111.8 53.9 -64.7 -47.6 14.0 3.3 15.8 42 56 A C H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.922 112.2 45.5 -46.9 -46.6 16.4 5.6 17.6 43 57 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 122,-0.2 -2,-0.2 0.901 111.5 50.5 -69.2 -42.5 16.1 8.0 14.7 44 58 A M H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.935 111.9 48.6 -56.3 -49.5 12.3 7.7 14.5 45 59 A I H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 5,-0.3 0.925 111.3 50.7 -60.3 -43.5 12.1 8.5 18.2 46 60 A E H X S+ 0 0 10 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.932 112.9 45.4 -61.8 -46.5 14.4 11.4 17.8 47 61 A S H X S+ 0 0 5 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.924 113.8 46.2 -63.0 -50.1 12.5 13.0 14.9 48 62 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.944 116.4 45.7 -65.4 -45.3 9.0 12.6 16.3 49 63 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.909 112.4 50.0 -60.1 -47.7 10.0 13.9 19.7 50 64 A S H X S+ 0 0 26 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.893 111.4 48.3 -64.1 -37.1 12.0 16.9 18.3 51 65 A M H X S+ 0 0 57 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.923 112.3 48.5 -71.7 -40.1 9.1 18.0 16.1 52 66 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.924 112.4 50.7 -58.3 -44.5 6.6 17.8 18.9 53 67 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.910 110.2 47.7 -64.2 -42.0 9.1 19.8 21.1 54 68 A F H X S+ 0 0 96 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.919 111.2 51.9 -65.2 -42.2 9.5 22.5 18.4 55 69 A A H < S+ 0 0 22 -4,-2.5 4,-0.2 1,-0.2 -2,-0.2 0.910 112.1 45.3 -60.7 -44.0 5.7 22.7 18.0 56 70 A W H >< S+ 0 0 66 -4,-2.6 3,-1.6 -41,-0.3 -2,-0.2 0.944 110.8 52.7 -65.5 -46.5 5.1 23.1 21.7 57 71 A L H 3< S+ 0 0 29 -4,-2.5 5,-0.3 1,-0.3 -1,-0.2 0.873 113.7 43.6 -57.9 -37.1 7.9 25.7 22.2 58 72 A N T 3< 0 0 75 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.318 360.0 360.0 -96.4 9.8 6.5 27.8 19.4 59 73 A S < 0 0 104 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.2 0.449 360.0 360.0 -88.5 360.0 2.8 27.5 20.4 60 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 61 76 A E 0 0 155 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.000 360.0 360.0 360.0 -37.7 8.5 33.8 23.2 62 77 A G + 0 0 18 -5,-0.3 61,-0.4 -6,-0.1 2,-0.3 -0.468 360.0 158.9 88.1-160.2 9.3 30.7 21.2 63 78 A G - 0 0 13 59,-0.2 2,-0.3 -2,-0.1 59,-0.2 -0.983 39.0 -64.4 140.8-149.3 12.7 29.5 19.9 64 79 A S E -C 121 0A 44 57,-2.2 57,-3.5 -2,-0.3 2,-0.3 -0.796 36.4-128.1-132.6 175.2 14.3 26.3 18.7 65 80 A V E -C 120 0A 27 -2,-0.3 2,-0.4 55,-0.2 55,-0.2 -0.941 11.1-166.8-129.7 153.3 15.3 22.9 20.2 66 81 A V E -C 119 0A 39 53,-2.0 53,-2.8 -2,-0.3 2,-0.1 -0.997 25.8-121.3-137.8 129.8 18.3 20.7 20.4 67 82 A G E +C 118 0A 13 -2,-0.4 51,-0.3 51,-0.2 3,-0.1 -0.448 30.9 169.1 -65.8 141.9 18.5 17.1 21.5 68 83 A V E + 0 0 32 49,-3.2 132,-1.9 1,-0.4 2,-0.3 0.599 65.9 18.5-121.0 -27.1 20.7 16.3 24.4 69 84 A N E -CD 117 199A 28 48,-1.8 48,-2.7 130,-0.2 2,-0.4 -0.987 50.8-175.1-147.2 139.8 19.8 12.7 25.3 70 85 A N E -CD 116 198A 0 128,-2.5 128,-3.0 -2,-0.3 2,-0.5 -0.982 7.6-178.2-132.8 117.6 18.0 9.8 23.5 71 86 A N E +CD 115 197A 49 44,-2.5 44,-2.3 -2,-0.4 2,-0.4 -0.947 9.9 179.6-126.2 104.5 17.4 6.7 25.5 72 87 A T E -CD 114 196A 0 124,-2.7 124,-2.3 -2,-0.5 2,-0.5 -0.906 16.9-155.8-115.9 132.8 15.7 3.9 23.6 73 88 A D E -CD 113 195A 67 40,-3.5 40,-2.3 -2,-0.4 2,-0.5 -0.905 14.2-143.0-105.8 133.1 14.6 0.5 24.6 74 89 A F E +C 112 0A 30 120,-2.0 38,-0.2 -2,-0.5 3,-0.1 -0.856 25.5 168.4 -96.9 131.0 14.3 -2.2 22.0 75 90 A V + 0 0 91 36,-2.7 2,-0.3 -2,-0.5 37,-0.2 0.821 55.2 14.9-113.6 -43.2 11.4 -4.6 22.6 76 91 A R - 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