==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-AUG-03 1Q4T . COMPND 2 MOLECULE: THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP.; . AUTHOR J.B.THODEN,Z.ZHUANG,D.DUNAWAY-MARIANO,H.M.HOLDEN . 282 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 209 74.1 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 . 104 36.9 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 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 2 0 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 2 0 1 0 2 2 2 0 2 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 10 A A 0 0 41 0, 0.0 7,-0.2 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 -64.0 75.2 21.5 3.8 2 11 A T + 0 0 98 3,-0.2 6,-0.0 5,-0.1 27,-0.0 0.318 360.0 96.6-153.6 -11.7 73.2 23.3 1.1 3 12 A G S S+ 0 0 55 1,-0.3 13,-0.0 2,-0.1 0, 0.0 0.896 119.6 6.2 -50.0 -45.8 70.0 24.3 3.1 4 13 A G S S- 0 0 0 24,-0.1 25,-3.1 2,-0.0 -1,-0.3 0.102 118.8-105.0-119.5 7.9 71.7 27.7 3.6 5 14 A N + 0 0 75 23,-0.2 -3,-0.2 1,-0.2 3,-0.1 0.748 62.4 168.0 72.3 24.7 74.4 26.5 1.3 6 15 A L - 0 0 6 1,-0.1 -1,-0.2 2,-0.0 -3,-0.1 -0.325 47.9 -74.7 -67.4 156.8 76.8 26.0 4.1 7 16 A P - 0 0 18 0, 0.0 2,-1.3 0, 0.0 3,-0.3 -0.203 39.3-133.8 -55.9 131.9 80.1 24.2 3.3 8 17 A D + 0 0 106 1,-0.2 3,-0.1 -7,-0.2 -6,-0.0 -0.675 55.6 133.0 -89.0 92.6 79.7 20.4 2.9 9 18 A V + 0 0 40 -2,-1.3 2,-0.3 1,-0.1 -1,-0.2 0.507 61.6 47.3-116.6 -10.9 82.6 19.1 4.9 10 19 A A - 0 0 19 -3,-0.3 3,-0.1 1,-0.1 -1,-0.1 -0.925 67.4-135.4-133.7 158.2 80.8 16.4 6.9 11 20 A S S S+ 0 0 116 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.838 94.6 20.8 -76.8 -37.0 78.4 13.6 6.1 12 21 A H - 0 0 140 -3,-0.1 -1,-0.2 -11,-0.0 3,-0.0 -0.965 67.6-156.0-134.2 149.8 76.2 14.3 9.1 13 22 A Y - 0 0 46 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.934 24.7-125.3-124.9 146.6 75.6 17.4 11.2 14 23 A P S S+ 0 0 78 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.880 96.6 29.6 -59.1 -37.5 74.3 17.6 14.8 15 24 A V S S- 0 0 11 176,-2.1 2,-0.2 -3,-0.0 5,-0.1 -0.988 85.4-118.6-131.7 134.4 71.5 20.0 13.9 16 25 A A >> - 0 0 56 -2,-0.4 3,-1.9 1,-0.1 4,-1.1 -0.420 25.7-121.6 -69.1 138.8 69.7 20.4 10.7 17 26 A Y G >4 S+ 0 0 34 1,-0.3 3,-1.0 2,-0.2 6,-0.9 0.854 109.7 55.7 -44.5 -53.8 69.9 23.8 9.0 18 27 A E G 34 S+ 0 0 123 1,-0.3 -1,-0.3 5,-0.2 8,-0.1 0.771 111.9 46.4 -55.7 -25.9 66.3 24.5 9.0 19 28 A Q G <4 S+ 0 0 98 -3,-1.9 -1,-0.3 4,-0.1 170,-0.3 0.631 95.3 88.8 -93.1 -19.4 66.3 24.1 12.7 20 29 A T S S+ 0 0 8 168,-3.0 4,-2.5 165,-0.5 5,-0.3 0.938 124.8 53.4 -55.8 -44.1 69.3 29.8 14.3 22 31 A D H >>S+ 0 0 3 167,-0.5 5,-2.6 2,-0.2 4,-1.5 0.931 110.5 44.1 -56.5 -49.9 70.7 30.3 10.8 23 32 A G H 45S+ 0 0 4 -6,-0.9 -1,-0.2 3,-0.2 -2,-0.2 0.880 111.8 56.9 -63.2 -41.1 67.9 28.3 9.2 24 33 A T H <5S+ 0 0 44 -4,-2.9 -2,-0.2 -7,-0.3 -1,-0.2 0.929 115.2 32.2 -60.1 -48.3 65.4 30.1 11.3 25 34 A V H <5S- 0 0 11 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.642 115.6-115.5 -86.3 -11.6 66.3 33.6 10.3 26 35 A G T <5 + 0 0 25 -4,-1.5 16,-0.4 -5,-0.3 2,-0.3 0.839 43.1 177.7 85.5 42.9 67.2 32.4 6.8 27 36 A F < - 0 0 1 -5,-2.6 2,-0.4 -6,-0.1 14,-0.2 -0.593 6.7-170.7 -75.9 138.7 70.8 33.1 6.3 28 37 A V E -A 40 0A 51 12,-2.5 12,-2.5 -2,-0.3 2,-0.3 -0.988 17.8-136.8-134.8 126.9 72.2 31.9 3.0 29 38 A I E +A 39 0A 3 -25,-3.1 10,-0.3 -2,-0.4 3,-0.1 -0.624 22.3 177.2 -79.3 132.6 75.8 31.7 1.8 30 39 A D E + 0 0 94 8,-2.3 2,-0.2 1,-0.4 -1,-0.2 0.773 62.2 14.7 -97.9 -82.1 76.3 33.0 -1.7 31 40 A E E - 0 0 96 2,-0.0 7,-3.0 8,-0.0 -1,-0.4 -0.627 64.0-173.8 -94.4 154.9 80.0 32.9 -2.6 32 41 A M E +A 37 0A 55 5,-0.3 5,-0.2 -2,-0.2 -3,-0.0 -0.807 15.7 145.2-154.4 111.6 82.7 31.0 -0.7 33 42 A T - 0 0 58 3,-2.9 3,-0.4 -2,-0.3 41,-0.1 -0.814 59.6 -95.8-132.5 172.1 86.5 30.9 -1.1 34 43 A P S S+ 0 0 69 0, 0.0 3,-0.1 0, 0.0 40,-0.1 0.736 123.0 30.4 -63.0 -24.8 89.4 30.6 1.2 35 44 A E S S+ 0 0 120 1,-0.3 71,-2.7 70,-0.1 2,-0.3 0.386 126.7 25.5-113.4 -4.6 89.9 34.4 1.3 36 45 A R E + B 0 105A 74 -3,-0.4 -3,-2.9 69,-0.2 2,-0.3 -0.957 55.8 176.4-162.0 140.6 86.5 35.7 0.9 37 46 A A E -AB 32 104A 0 67,-2.4 67,-3.0 -2,-0.3 2,-0.3 -0.982 9.8-157.5-143.8 155.4 82.8 34.7 1.4 38 47 A T E + B 0 103A 20 -7,-3.0 -8,-2.3 -2,-0.3 2,-0.3 -0.947 13.8 165.1-135.6 156.9 79.4 36.2 1.0 39 48 A A E -AB 29 102A 4 63,-1.9 63,-3.1 -2,-0.3 2,-0.3 -0.976 9.9-165.5-159.0 163.6 76.0 35.6 2.5 40 49 A S E -AB 28 101A 26 -12,-2.5 -12,-2.5 -2,-0.3 2,-0.3 -0.961 5.5-159.0-151.6 170.3 72.6 37.4 2.8 41 50 A V E - B 0 100A 4 59,-1.8 59,-2.1 -2,-0.3 2,-0.4 -0.981 23.7-121.5-155.5 140.3 69.3 37.4 4.5 42 51 A E E - B 0 99A 124 -16,-0.4 2,-0.4 -2,-0.3 57,-0.3 -0.681 35.6-118.3 -81.6 131.2 65.9 38.7 3.8 43 52 A V + 0 0 10 55,-3.8 55,-0.4 -2,-0.4 2,-0.3 -0.556 48.7 152.7 -74.4 127.9 64.7 41.1 6.5 44 53 A T > - 0 0 54 -2,-0.4 3,-1.8 -19,-0.1 4,-0.5 -0.819 63.6 -87.7-137.8 175.1 61.5 39.8 8.2 45 54 A D G > S+ 0 0 64 1,-0.3 3,-1.5 -2,-0.3 117,-0.4 0.831 124.2 67.0 -58.6 -30.5 60.1 40.3 11.7 46 55 A T G 3 S+ 0 0 37 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.694 102.9 46.4 -60.7 -23.1 62.2 37.4 12.8 47 56 A L G < S+ 0 0 1 -3,-1.8 8,-2.7 -5,-0.1 -1,-0.3 0.469 105.4 80.5 -95.2 -8.9 65.3 39.4 12.1 48 57 A R B < -L 54 0B 34 -3,-1.5 114,-3.2 -4,-0.5 115,-0.5 -0.507 68.7-132.3-100.8 169.7 64.1 42.5 13.8 49 58 A Q > - 0 0 42 4,-2.3 3,-2.1 112,-0.2 -2,-0.1 -0.550 46.6 -86.3-105.6 176.2 63.8 43.8 17.3 50 59 A R T 3 S+ 0 0 22 1,-0.3 106,-2.4 -2,-0.2 108,-0.0 0.725 123.3 63.9 -59.4 -24.0 60.6 45.4 18.8 51 60 A W T 3 S- 0 0 60 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.429 117.9-107.9 -81.1 -1.1 61.5 48.9 17.5 52 61 A G S < S+ 0 0 2 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.467 81.4 116.0 91.2 0.6 61.2 47.6 14.0 53 62 A L S S- 0 0 43 1,-0.1 -4,-2.3 -8,-0.0 -1,-0.3 -0.651 78.9 -85.6-101.9 159.6 64.9 47.6 13.1 54 63 A V B -L 48 0B 7 41,-3.1 -6,-0.3 -6,-0.2 41,-0.2 -0.412 57.1-108.1 -61.1 130.1 67.3 44.7 12.2 55 64 A H >> - 0 0 3 -8,-2.7 3,-1.5 1,-0.1 4,-1.2 -0.375 14.5-130.6 -61.9 137.2 68.5 43.3 15.6 56 65 A G H 3> S+ 0 0 8 1,-0.3 4,-2.0 2,-0.2 3,-0.4 0.905 110.3 59.8 -55.4 -37.8 72.1 44.1 16.3 57 66 A G H 3> S+ 0 0 1 1,-0.2 4,-2.5 145,-0.2 -1,-0.3 0.780 96.2 62.0 -61.7 -24.3 72.4 40.4 17.1 58 67 A A H <> S+ 0 0 4 -3,-1.5 4,-2.3 -11,-0.2 -1,-0.2 0.919 104.2 45.7 -69.3 -42.2 71.4 39.6 13.6 59 68 A Y H X S+ 0 0 9 -4,-1.2 4,-2.5 -3,-0.4 5,-0.3 0.932 113.2 50.9 -64.5 -43.5 74.3 41.3 12.1 60 69 A C H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.918 111.9 47.5 -57.5 -44.1 76.6 39.6 14.7 61 70 A A H X S+ 0 0 3 -4,-2.5 4,-3.1 137,-0.2 5,-0.3 0.877 109.9 50.7 -66.9 -40.3 75.2 36.2 13.9 62 71 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.947 114.6 44.6 -62.0 -46.3 75.5 36.6 10.2 63 72 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.3 0.902 113.9 52.2 -63.5 -40.6 79.1 37.7 10.5 64 73 A E H X S+ 0 0 11 -4,-2.5 4,-2.0 -5,-0.3 5,-0.3 0.952 111.8 41.9 -63.1 -53.0 79.7 34.9 12.9 65 74 A M H X S+ 0 0 9 -4,-3.1 4,-3.4 1,-0.2 5,-0.3 0.951 116.2 51.0 -60.1 -46.7 78.4 32.1 10.9 66 75 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.929 112.8 41.9 -56.6 -52.5 80.0 33.4 7.7 67 76 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.854 118.6 46.7 -65.5 -37.7 83.5 33.9 9.0 68 77 A T H X S+ 0 0 17 -4,-2.0 4,-3.3 -5,-0.3 -2,-0.2 0.944 113.7 45.7 -70.4 -49.1 83.5 30.6 10.9 69 78 A E H X S+ 0 0 8 -4,-3.4 4,-2.8 -5,-0.3 -2,-0.2 0.898 109.0 56.4 -62.2 -39.0 82.0 28.6 8.1 70 79 A A H X S+ 0 0 0 -4,-2.5 4,-0.8 -5,-0.3 -1,-0.2 0.871 111.4 43.8 -59.1 -35.6 84.4 30.1 5.7 71 80 A T H >X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 3,-0.9 0.943 110.9 55.2 -71.4 -46.9 87.3 29.0 7.9 72 81 A V H 3X S+ 0 0 7 -4,-3.3 4,-2.1 1,-0.2 5,-0.3 0.888 97.0 65.4 -50.8 -44.5 85.6 25.6 8.3 73 82 A A H 3< S+ 0 0 30 -4,-2.8 4,-0.3 1,-0.2 -1,-0.2 0.879 114.5 30.2 -49.6 -38.7 85.5 25.2 4.5 74 83 A V H << S+ 0 0 27 -3,-0.9 4,-0.4 -4,-0.8 -2,-0.2 0.894 124.4 39.7 -90.7 -44.1 89.3 25.1 4.5 75 84 A V H ><>S+ 0 0 7 -4,-2.7 5,-2.4 1,-0.2 3,-0.6 0.760 94.6 76.1 -83.4 -24.2 90.4 23.6 7.8 76 85 A H G ><5S+ 0 0 28 -4,-2.1 3,-2.0 -5,-0.3 -1,-0.2 0.934 98.9 46.5 -48.5 -56.9 87.8 20.8 8.4 77 86 A E G 3 5S+ 0 0 153 -5,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.707 104.9 63.0 -60.9 -22.4 89.4 18.5 5.9 78 87 A K G < 5S- 0 0 124 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.235 125.0-103.1 -88.0 15.5 92.7 19.4 7.4 79 88 A G T < 5S+ 0 0 34 -3,-2.0 61,-2.1 1,-0.2 -3,-0.2 0.572 80.5 127.9 79.4 8.9 91.5 17.8 10.6 80 89 A M E < -C 139 0A 42 -5,-2.4 2,-0.3 59,-0.2 -1,-0.2 -0.533 50.7-140.4-101.4 169.2 90.9 21.1 12.4 81 90 A M E -C 138 0A 69 57,-4.4 57,-2.7 -2,-0.2 2,-0.4 -0.881 14.6-161.0-118.1 148.5 88.0 22.6 14.2 82 91 A A E +C 137 0A 11 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.991 15.4 164.7-138.0 127.8 87.1 26.3 13.9 83 92 A V E -C 136 0A 58 53,-1.9 53,-2.4 -2,-0.4 2,-0.3 -0.960 44.0 -94.7-138.8 155.0 84.9 28.3 16.3 84 93 A G E +C 135 0A 11 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.539 39.0 171.3 -69.9 132.9 84.3 32.0 16.9 85 94 A Q E + 0 0 75 49,-3.0 147,-2.7 1,-0.4 2,-0.3 0.685 67.6 11.4-111.1 -30.8 86.6 33.4 19.6 86 95 A S E -CD 134 231A 25 48,-1.8 48,-2.9 145,-0.3 -1,-0.4 -0.980 56.7-175.8-150.9 137.9 85.9 37.1 19.3 87 96 A N E -CD 133 230A 0 143,-3.3 143,-3.2 -2,-0.3 2,-0.6 -0.960 2.6-179.7-139.5 113.6 83.2 39.1 17.4 88 97 A H E -CD 132 229A 64 44,-1.9 44,-2.8 -2,-0.4 2,-0.4 -0.934 9.3-179.4-119.1 104.2 83.3 42.9 17.4 89 98 A T E -CD 131 228A 0 139,-2.7 139,-2.9 -2,-0.6 2,-0.4 -0.862 9.0-163.3-106.7 133.8 80.4 44.4 15.5 90 99 A S E -CD 130 227A 28 40,-2.8 40,-1.9 -2,-0.4 2,-0.6 -0.972 12.0-140.7-119.0 134.9 79.9 48.2 15.1 91 100 A F E +C 129 0A 25 135,-2.6 38,-0.2 -2,-0.4 37,-0.1 -0.859 27.9 162.8-104.5 115.4 76.6 49.7 13.9 92 101 A F S S+ 0 0 121 36,-2.7 37,-0.2 -2,-0.6 -1,-0.1 0.807 70.7 3.5 -95.8 -39.6 76.7 52.7 11.5 93 102 A R S S- 0 0 113 35,-2.0 -1,-0.4 33,-0.1 2,-0.0 -0.982 75.8-116.1-153.1 138.0 73.1 52.8 10.2 94 103 A P - 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