==== 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 22-MAY-07 2Q0Q . COMPND 2 MOLECULE: ARYL ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR I.I.MATHEWS,M.SOLTIS,M.SALDAJENO,G.GANSHAW,R.SALA,W.WEYLER, . 1720 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 69608.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1191 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 216 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.5 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 . 109 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 194 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 565 32.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 0.9 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 8 4 9 0 0 8 0 0 13 0 0 0 8 0 8 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 0 8 0 16 0 8 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 . 16 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 8 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 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 2 A A 0 0 90 0, 0.0 2,-0.3 0, 0.0 44,-0.3 0.000 360.0 360.0 360.0 150.3 35.3 -26.7 50.0 2 3 A K E -a 45 0A 89 42,-2.6 44,-2.6 81,-0.0 2,-0.5 -0.655 360.0-136.6 -73.5 134.5 34.5 -23.8 47.8 3 4 A R E -a 46 0A 18 -2,-0.3 81,-2.7 42,-0.2 82,-1.7 -0.848 19.0-169.7-113.5 124.2 30.7 -23.3 47.9 4 5 A I E -ab 47 85A 0 42,-3.1 44,-2.9 -2,-0.5 2,-0.5 -0.958 7.8-155.9-118.9 115.8 28.6 -22.6 44.9 5 6 A L E -ab 48 86A 0 80,-2.6 82,-2.8 -2,-0.5 2,-0.7 -0.847 4.7-157.3 -94.3 122.1 25.0 -21.5 45.1 6 7 A C E -ab 49 87A 0 42,-2.9 44,-2.7 -2,-0.5 2,-0.5 -0.902 12.9-173.5-101.3 104.4 22.9 -22.3 42.1 7 8 A F E +ab 50 88A 0 80,-2.8 82,-1.9 -2,-0.7 2,-0.2 -0.900 29.8 107.5-106.0 121.9 19.9 -19.9 42.1 8 9 A G E -ab 51 89A 0 42,-2.0 44,-2.3 -2,-0.5 82,-0.2 -0.841 56.3 -90.6-166.1-160.5 17.3 -20.6 39.4 9 10 A D S >> S- 0 0 0 80,-0.6 4,-2.8 42,-0.3 3,-1.4 -0.037 76.6 -44.3-117.4-150.0 13.9 -21.7 38.2 10 11 A S H 3>>S+ 0 0 5 42,-0.4 4,-2.6 1,-0.3 5,-2.3 0.790 133.4 61.2 -58.3 -30.9 12.5 -25.1 37.1 11 12 A L H 345S+ 0 0 7 3,-0.2 22,-0.3 2,-0.2 -1,-0.3 0.772 111.4 39.0 -67.6 -29.6 15.7 -25.6 34.9 12 13 A T H <45S+ 0 0 1 -3,-1.4 22,-0.3 77,-0.2 -2,-0.2 0.820 114.2 53.2 -84.4 -40.5 17.8 -25.5 38.1 13 14 A W H <5S- 0 0 2 -4,-2.8 -2,-0.2 37,-0.1 -3,-0.2 0.911 116.0-116.2 -60.5 -40.9 15.3 -27.5 40.2 14 15 A G T <5 - 0 0 2 -4,-2.6 13,-2.8 -5,-0.2 2,-0.3 0.781 35.1-165.8 105.0 50.8 15.4 -30.2 37.5 15 16 A W B < -E 26 0B 19 -5,-2.3 180,-0.4 11,-0.2 11,-0.2 -0.449 17.2-134.7 -66.4 120.1 11.8 -30.3 36.1 16 17 A V - 0 0 38 9,-2.2 9,-0.2 -2,-0.3 2,-0.1 -0.687 23.5-124.4 -78.6 118.0 11.3 -33.4 34.0 17 18 A P - 0 0 19 0, 0.0 2,-0.3 0, 0.0 173,-0.2 -0.393 32.8-173.6 -63.6 136.7 9.5 -32.4 30.8 18 19 A V > - 0 0 35 3,-0.3 3,-1.8 -2,-0.1 6,-0.0 -0.965 32.7-127.1-131.8 146.8 6.2 -34.3 30.1 19 20 A E T 3 S+ 0 0 123 -2,-0.3 -1,-0.1 1,-0.3 3,-0.0 0.860 109.2 55.9 -57.5 -34.9 3.8 -34.4 27.2 20 21 A D T 3 S- 0 0 103 1,-0.1 2,-1.8 3,-0.1 -1,-0.3 0.303 107.2-126.3 -88.8 13.0 0.9 -33.6 29.3 21 22 A G < + 0 0 5 -3,-1.8 -3,-0.3 127,-0.0 -1,-0.1 -0.415 67.1 50.9 87.2 -63.9 2.5 -30.4 30.6 22 23 A A + 0 0 47 -2,-1.8 2,-0.1 1,-0.1 320,-0.1 -0.949 69.0 46.0-165.5 159.5 2.2 -31.0 34.4 23 24 A P + 0 0 68 0, 0.0 319,-0.3 0, 0.0 2,-0.2 0.596 67.1 153.2 -81.2 169.0 2.4 -32.4 37.0 24 25 A T B -f 342 0C 0 317,-2.3 319,-1.5 -2,-0.1 320,-0.3 -0.733 33.9-118.0-142.7-171.5 5.9 -33.8 37.1 25 26 A E - 0 0 80 -2,-0.2 -9,-2.2 -9,-0.2 2,-0.3 -0.722 36.2 -88.5-128.8 179.4 8.8 -34.9 39.2 26 27 A R B -E 15 0B 18 -2,-0.2 -11,-0.2 -11,-0.2 -12,-0.1 -0.694 39.5-109.6 -94.1 140.0 12.4 -33.9 39.7 27 28 A F - 0 0 20 -13,-2.8 -1,-0.1 -2,-0.3 5,-0.1 -0.345 52.7 -86.3 -59.8 147.0 15.3 -35.3 37.7 28 29 A A >> - 0 0 42 1,-0.1 4,-2.3 2,-0.1 3,-2.1 -0.194 38.2-108.4 -56.8 154.9 17.5 -37.5 39.9 29 30 A P T 34 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.725 121.1 46.1 -60.6 -26.7 20.2 -35.8 41.9 30 31 A D T 34 S+ 0 0 116 5,-0.1 -2,-0.1 1,-0.1 9,-0.0 0.444 115.5 47.8 -91.3 -1.5 22.9 -37.3 39.5 31 32 A V T <4 S+ 0 0 34 -3,-2.1 -1,-0.1 4,-0.0 5,-0.1 0.776 88.6 84.7-104.8 -44.0 21.0 -36.3 36.4 32 33 A R S >X S- 0 0 15 -4,-2.3 4,-1.9 1,-0.1 3,-1.4 -0.338 89.9-113.5 -63.2 148.7 20.0 -32.7 37.0 33 34 A W H 3> S+ 0 0 2 -22,-0.3 4,-3.1 1,-0.3 5,-0.2 0.780 115.1 61.0 -61.2 -28.6 22.7 -30.3 35.9 34 35 A T H 3> S+ 0 0 0 -22,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.862 109.3 45.3 -63.7 -34.4 23.3 -29.1 39.5 35 36 A G H <> S+ 0 0 10 -3,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.866 112.0 49.8 -74.9 -38.5 24.2 -32.7 40.3 36 37 A V H X S+ 0 0 3 -4,-1.9 4,-2.8 2,-0.2 5,-0.2 0.929 109.8 52.8 -61.4 -46.2 26.4 -33.1 37.2 37 38 A L H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.2 5,-0.2 0.959 110.5 46.7 -51.0 -49.8 28.1 -29.9 38.2 38 39 A A H X S+ 0 0 39 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.906 114.0 47.9 -59.7 -45.7 28.8 -31.3 41.7 39 40 A Q H < S+ 0 0 121 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.906 112.8 47.9 -65.9 -40.9 30.1 -34.6 40.3 40 41 A Q H < S+ 0 0 60 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.859 114.0 46.4 -68.8 -36.1 32.3 -32.9 37.8 41 42 A L H < S- 0 0 14 -4,-2.2 3,-0.5 -5,-0.2 -2,-0.2 0.845 96.8-165.2 -75.5 -34.7 33.8 -30.5 40.4 42 43 A G >< - 0 0 32 -4,-2.2 3,-1.9 -5,-0.2 -1,-0.1 -0.217 43.1 -28.5 75.0-167.5 34.4 -33.2 43.0 43 44 A A T 3 S+ 0 0 97 1,-0.3 -1,-0.2 -4,-0.1 -4,-0.0 0.586 121.6 69.9 -67.3 -16.0 35.2 -32.9 46.7 44 45 A D T 3 S+ 0 0 122 -3,-0.5 -42,-2.6 -43,-0.1 2,-0.3 0.481 103.6 51.1 -76.1 -4.9 37.0 -29.5 46.6 45 46 A F E < -a 2 0A 40 -3,-1.9 2,-0.4 -44,-0.3 -42,-0.2 -0.934 65.3-154.8-133.8 157.5 33.6 -27.9 45.9 46 47 A E E -a 3 0A 77 -44,-2.6 -42,-3.1 -2,-0.3 2,-0.4 -0.996 11.3-151.3-134.3 129.0 30.1 -28.0 47.3 47 48 A V E -a 4 0A 25 -2,-0.4 2,-0.5 -44,-0.2 -42,-0.2 -0.825 3.9-159.6-105.6 134.3 27.0 -27.2 45.2 48 49 A I E -a 5 0A 16 -44,-2.9 -42,-2.9 -2,-0.4 2,-0.7 -0.970 12.7-143.4-115.4 122.3 23.9 -25.7 46.9 49 50 A E E +a 6 0A 39 -2,-0.5 -42,-0.1 -44,-0.2 2,-0.1 -0.790 31.4 158.6 -93.4 109.5 20.6 -26.1 44.9 50 51 A E E +a 7 0A 0 -44,-2.7 -42,-2.0 -2,-0.7 2,-0.5 -0.512 21.5 143.6-125.1 65.3 18.1 -23.2 45.1 51 52 A G E -a 8 0A 0 244,-0.3 2,-0.5 -44,-0.2 -42,-0.3 -0.913 25.5-173.0-103.6 129.6 16.0 -23.8 42.0 52 53 A L > - 0 0 0 -44,-2.3 3,-2.1 -2,-0.5 -42,-0.4 -0.974 27.4-120.3-123.5 115.0 12.3 -22.9 42.3 53 54 A S T 3 S+ 0 0 6 -2,-0.5 288,-0.0 -44,-0.4 241,-0.0 -0.251 97.7 15.7 -52.1 141.5 9.9 -23.8 39.3 54 55 A A T 3 S+ 0 0 15 1,-0.2 -1,-0.2 286,-0.0 -45,-0.1 0.330 88.6 153.8 75.3 -0.9 8.2 -20.8 37.8 55 56 A R < - 0 0 0 -3,-2.1 38,-0.5 -47,-0.1 36,-0.4 -0.311 26.4-159.4 -60.7 140.1 10.6 -18.3 39.6 56 57 A T B -g 68 0D 0 11,-2.9 13,-1.7 3,-0.2 14,-0.1 -0.551 28.6-106.4-107.9 167.8 11.1 -14.9 37.8 57 58 A T S S- 0 0 0 -2,-0.2 13,-1.3 12,-0.2 -1,-0.1 0.991 95.8 -31.4 -58.3 -62.7 13.9 -12.4 38.2 58 59 A N S S+ 0 0 45 11,-0.2 2,-0.5 10,-0.1 10,-0.1 0.059 105.8 106.3-153.3 34.5 12.1 -9.8 40.3 59 60 A I - 0 0 39 8,-0.2 -3,-0.2 0, 0.0 10,-0.2 -0.973 65.3-120.0-126.9 129.3 8.4 -9.8 39.3 60 61 A D - 0 0 114 -2,-0.5 -2,-0.0 8,-0.1 6,-0.0 -0.400 23.5-134.1 -59.5 134.4 5.5 -11.1 41.3 61 62 A D B > -H 64 0E 7 3,-0.6 3,-1.6 1,-0.1 6,-0.2 -0.820 8.8-142.9 -90.9 124.4 3.5 -13.8 39.6 62 63 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.710 98.8 48.5 -61.5 -19.3 -0.2 -13.0 40.0 63 64 A T T 3 S+ 0 0 111 1,-0.3 -3,-0.0 -3,-0.0 -2,-0.0 0.571 120.2 27.3 -94.8 -10.7 -1.0 -16.7 40.3 64 65 A D B X -H 61 0E 20 -3,-1.6 3,-1.0 -10,-0.1 -3,-0.6 -0.875 57.1-155.2-160.9 116.9 1.6 -17.6 43.0 65 66 A P T 3 S+ 0 0 130 0, 0.0 3,-0.3 0, 0.0 226,-0.1 0.420 86.8 72.2 -77.7 -0.5 3.2 -15.5 45.7 66 67 A R T 3 S+ 0 0 55 1,-0.2 -11,-0.1 224,-0.1 6,-0.1 0.471 78.2 78.0 -89.0 -3.5 6.3 -17.7 45.9 67 68 A L < + 0 0 3 -3,-1.0 -11,-2.9 -6,-0.2 2,-0.8 0.387 51.0 108.3-105.5 1.6 8.0 -16.8 42.6 68 69 A N B >> -g 56 0D 20 -3,-0.3 4,-0.9 -13,-0.2 3,-0.8 -0.690 49.1-162.3 -83.6 109.3 9.8 -13.4 42.8 69 70 A G H >> S+ 0 0 0 -13,-1.7 4,-2.5 -2,-0.8 3,-1.0 0.889 86.9 54.2 -57.3 -45.3 13.5 -14.3 42.8 70 71 A A H 34 S+ 0 0 14 -13,-1.3 -1,-0.2 1,-0.3 -12,-0.1 0.713 101.5 59.4 -67.0 -19.5 14.6 -10.9 44.2 71 72 A S H <4 S+ 0 0 83 -3,-0.8 -1,-0.3 1,-0.1 4,-0.2 0.802 117.4 31.7 -73.3 -28.5 12.3 -11.3 47.2 72 73 A Y H S+ 0 0 36 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.941 113.8 44.5 -58.2 -42.7 19.0 -11.8 49.9 75 76 A S H > S+ 0 0 9 -3,-0.3 4,-1.7 -4,-0.2 -2,-0.2 0.888 113.5 51.5 -61.6 -39.9 17.7 -14.1 52.6 76 77 A C H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.919 108.5 50.5 -66.7 -43.4 19.0 -17.1 50.7 77 78 A L H X S+ 0 0 3 -4,-3.1 4,-1.0 1,-0.2 3,-0.2 0.936 111.9 47.2 -58.5 -46.6 22.5 -15.6 50.4 78 79 A A H < S+ 0 0 7 -4,-2.1 191,-0.3 -5,-0.2 46,-0.3 0.807 110.0 54.8 -69.6 -29.3 22.7 -14.8 54.1 79 80 A T H < S+ 0 0 0 -4,-1.7 188,-0.3 -5,-0.2 -1,-0.2 0.862 112.8 41.5 -63.7 -41.1 21.4 -18.3 54.9 80 81 A H H < S+ 0 0 12 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.462 88.2 161.8 -99.0 -1.7 24.2 -20.0 52.9 81 82 A L < + 0 0 1 -4,-1.0 2,-0.1 -3,-0.1 49,-0.1 -0.300 48.1 66.8 -56.1 145.7 27.3 -18.0 53.8 82 83 A P S S+ 0 0 37 0, 0.0 2,-0.4 0, 0.0 48,-0.1 0.448 76.9 162.9 -74.8 142.2 30.1 -18.6 53.5 83 84 A L - 0 0 7 46,-0.5 -79,-0.2 1,-0.1 3,-0.1 -0.976 31.4-173.1-129.1 150.3 29.8 -18.6 49.7 84 85 A D S S+ 0 0 56 -81,-2.7 48,-2.4 1,-0.4 2,-0.3 0.752 74.7 7.9-106.0 -31.3 32.3 -18.4 46.9 85 86 A L E -bc 4 132A 0 -82,-1.7 -80,-2.6 46,-0.3 2,-0.5 -0.995 53.1-154.6-153.6 142.5 30.2 -18.1 43.8 86 87 A V E -bc 5 133A 0 46,-1.9 48,-2.2 -2,-0.3 2,-0.6 -0.988 11.7-159.6-120.0 119.3 26.5 -17.6 43.0 87 88 A I E -bc 6 134A 0 -82,-2.8 -80,-2.8 -2,-0.5 2,-0.6 -0.881 10.8-166.8 -95.8 120.0 25.3 -18.9 39.6 88 89 A I E +bc 7 135A 0 46,-2.6 48,-2.7 -2,-0.6 2,-0.5 -0.941 15.3 171.1-115.4 114.5 22.1 -17.2 38.5 89 90 A X E +bc 8 136A 1 -82,-1.9 -80,-0.6 -2,-0.6 2,-0.3 -0.911 30.3 125.8-120.2 100.9 20.1 -18.6 35.6 90 91 A L + 0 0 0 46,-0.6 -34,-0.1 -2,-0.5 46,-0.1 -0.939 21.2 85.4-145.6 163.2 16.7 -16.8 35.5 91 92 A G > + 0 0 0 -36,-0.4 4,-0.6 -2,-0.3 46,-0.1 -0.000 61.9 97.6 129.0 -21.5 14.7 -15.0 32.9 92 93 A T T >4 S+ 0 0 4 1,-0.2 3,-1.5 2,-0.2 4,-0.1 0.944 88.5 47.7 -58.8 -44.9 12.8 -17.7 31.1 93 94 A N G >4 S+ 0 0 6 -38,-0.5 3,-2.1 1,-0.3 -1,-0.2 0.859 100.3 65.9 -71.9 -26.9 9.7 -17.2 33.2 94 95 A D G 34 S+ 0 0 0 1,-0.3 7,-0.5 -39,-0.2 -1,-0.3 0.693 92.1 65.8 -61.6 -21.5 9.8 -13.4 32.8 95 96 A T G << S+ 0 0 0 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.453 70.7 122.0 -83.4 1.5 9.1 -14.0 29.1 96 97 A K S X S- 0 0 17 -3,-2.1 3,-1.7 1,-0.1 4,-0.5 -0.366 74.4-119.8 -60.1 141.5 5.6 -15.4 29.9 97 98 A A G > S+ 0 0 33 55,-2.6 3,-1.6 1,-0.3 -1,-0.1 0.836 106.9 63.3 -56.8 -37.2 3.0 -13.3 27.9 98 99 A Y G 3 S+ 0 0 69 54,-0.4 -1,-0.3 1,-0.3 55,-0.1 0.706 94.9 59.3 -68.5 -17.7 1.2 -12.1 31.0 99 100 A F G < S- 0 0 19 -3,-1.7 -1,-0.3 -6,-0.2 -2,-0.2 0.649 89.5-149.7 -80.3 -15.8 4.2 -10.3 32.4 100 101 A R < + 0 0 201 -3,-1.6 2,-0.3 -4,-0.5 -3,-0.1 0.842 38.8 158.6 48.2 41.6 4.4 -8.0 29.3 101 102 A R - 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