==== 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 29-JUN-09 3I2F . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP. MB1 'BRESLER 1999'; . AUTHOR J.J.G.TESMER,M.R.NANCE . 573 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21006.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 16.9 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 56 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 3 1 2 0 0 0 1 1 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 1 1 0 1 1 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 2 2 3 1 1 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 1 0 0 0 0 0 0 0 0 1 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 V > 0 0 122 0, 0.0 3,-2.7 0, 0.0 28,-0.4 0.000 360.0 360.0 360.0 125.2 -12.1 42.5 -21.2 2 3 A D T 3 + 0 0 145 1,-0.3 62,-0.1 26,-0.1 3,-0.1 -0.263 360.0 27.7 -52.1 130.3 -8.4 42.3 -20.2 3 4 A G T 3 S+ 0 0 29 60,-0.5 -1,-0.3 1,-0.3 2,-0.2 0.068 103.4 106.8 99.9 -20.7 -6.7 45.6 -21.1 4 5 A N < + 0 0 82 -3,-2.7 25,-2.4 25,-0.2 -1,-0.3 -0.635 40.3 160.8-102.2 150.6 -9.9 47.6 -20.6 5 6 A Y E -A 28 0A 81 23,-0.3 2,-0.3 -2,-0.2 21,-0.0 -0.966 26.4-134.6-156.3 169.7 -11.0 49.9 -17.8 6 7 A S E -A 27 0A 58 21,-2.4 21,-2.5 -2,-0.3 2,-0.4 -0.921 14.2-143.7-130.0 159.3 -13.3 52.7 -16.6 7 8 A V E -A 26 0A 67 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.985 6.7-164.9-128.3 123.1 -12.7 55.9 -14.6 8 9 A A E -A 25 0A 27 17,-2.0 17,-2.6 -2,-0.4 3,-0.4 -0.951 16.8-148.5-109.9 125.6 -15.1 57.4 -12.0 9 10 A S E + 0 0 70 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.701 65.8 4.5 -98.3 141.4 -14.4 61.0 -11.1 10 11 A N E + 0 0 66 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.846 67.0 176.0 59.3 40.6 -14.9 62.6 -7.7 11 12 A V E -A 23 0A 41 12,-2.4 12,-1.8 -3,-0.4 2,-0.6 -0.691 30.2-131.3 -73.5 124.8 -16.1 59.7 -5.7 12 13 A M E -A 22 0A 53 -2,-0.5 10,-0.2 10,-0.2 -1,-0.0 -0.708 22.0-166.2 -93.7 117.4 -16.4 61.2 -2.2 13 14 A V E -A 21 0A 0 8,-3.5 8,-3.0 -2,-0.6 2,-0.2 -0.889 14.0-137.0-108.9 121.8 -14.8 59.3 0.6 14 15 A P E -A 20 0A 70 0, 0.0 6,-0.2 0, 0.0 2,-0.2 -0.532 12.3-148.6 -81.7 140.9 -15.7 60.1 4.3 15 16 A M > - 0 0 10 4,-2.3 3,-2.4 -2,-0.2 77,-0.1 -0.524 36.6 -94.2 -95.8 168.7 -13.1 60.4 7.0 16 17 A R T 3 S+ 0 0 156 1,-0.3 -1,-0.0 75,-0.2 76,-0.0 0.784 126.8 52.8 -50.0 -32.0 -13.6 59.6 10.8 17 18 A D T 3 S- 0 0 88 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.301 120.4-107.1 -90.9 6.2 -14.4 63.3 11.4 18 19 A G S < S+ 0 0 53 -3,-2.4 2,-0.2 1,-0.3 -2,-0.1 0.245 76.8 132.0 87.2 -13.4 -17.1 63.5 8.6 19 20 A V - 0 0 29 -5,-0.1 -4,-2.3 61,-0.1 2,-0.4 -0.528 51.2-133.9 -71.2 138.3 -15.0 65.5 6.1 20 21 A R E -A 14 0A 109 -6,-0.2 60,-2.9 -2,-0.2 2,-0.4 -0.830 13.9-159.2-104.5 131.3 -15.1 64.1 2.6 21 22 A L E -A 13 0A 0 -8,-3.0 -8,-3.5 -2,-0.4 2,-0.3 -0.846 18.4-126.6-105.3 142.5 -12.1 63.6 0.3 22 23 A A E +A 12 0A 0 -2,-0.4 50,-2.5 50,-0.2 2,-0.3 -0.692 29.6 176.2 -91.4 138.4 -12.4 63.2 -3.5 23 24 A V E -AB 11 71A 0 -12,-1.8 -12,-2.4 -2,-0.3 2,-0.4 -0.938 24.2-139.0-131.2 156.9 -10.9 60.3 -5.4 24 25 A D E - B 0 70A 3 46,-2.3 46,-2.0 -2,-0.3 2,-0.6 -0.953 20.6-145.8-108.4 142.4 -10.8 59.1 -9.0 25 26 A L E -AB 8 69A 5 -17,-2.6 -17,-2.0 -2,-0.4 2,-0.8 -0.934 12.6-170.7-112.1 117.7 -11.2 55.3 -9.5 26 27 A Y E +AB 7 68A 24 42,-3.1 42,-2.5 -2,-0.6 -19,-0.2 -0.919 23.5 177.2-103.3 106.7 -9.4 53.6 -12.4 27 28 A R E -A 6 0A 75 -21,-2.5 -21,-2.4 -2,-0.8 40,-0.2 -0.934 26.0-127.8-120.0 129.8 -10.9 50.1 -12.3 28 29 A P E -A 5 0A 19 0, 0.0 2,-0.8 0, 0.0 -23,-0.3 -0.454 33.4-103.8 -71.2 147.8 -10.3 47.2 -14.7 29 30 A D + 0 0 77 -25,-2.4 2,-0.3 -28,-0.4 -25,-0.2 -0.645 67.9 150.6 -65.2 106.3 -13.2 45.5 -16.4 30 31 A A - 0 0 50 -2,-0.8 4,-0.1 1,-0.2 35,-0.0 -0.999 57.0-134.2-149.5 145.5 -13.3 42.4 -14.2 31 32 A D S S+ 0 0 170 -2,-0.3 -1,-0.2 2,-0.1 0, 0.0 0.999 90.2 22.4 -44.2 -78.4 -15.5 39.7 -12.8 32 33 A G S S- 0 0 35 1,-0.2 75,-0.1 73,-0.0 -2,-0.1 0.083 100.7 -63.1 -90.9-169.3 -14.2 39.8 -9.2 33 34 A P - 0 0 70 0, 0.0 73,-0.3 0, 0.0 -1,-0.2 -0.354 51.7-150.2 -75.3 161.7 -12.4 42.1 -6.9 34 35 A V E -c 106 0A 14 71,-3.5 73,-2.5 -4,-0.1 74,-0.3 -0.832 24.1 -89.9-128.9 161.9 -8.9 43.3 -7.8 35 36 A P E - 0 0 3 0, 0.0 32,-2.6 0, 0.0 2,-0.4 -0.531 49.6-143.7 -66.2 147.7 -5.7 44.4 -6.0 36 37 A V E -cd 110 67A 0 73,-2.6 75,-2.8 30,-0.2 2,-0.4 -0.947 13.9-157.3-126.5 136.1 -5.7 48.1 -5.5 37 38 A L E -cd 111 68A 0 30,-3.2 32,-3.2 -2,-0.4 2,-0.4 -0.935 13.2-155.2-112.5 134.0 -3.0 50.9 -5.6 38 39 A L E -cd 112 69A 0 73,-2.7 75,-1.1 -2,-0.4 2,-0.4 -0.905 10.2-173.9-113.8 136.5 -3.5 54.2 -3.8 39 40 A V E - d 0 70A 0 30,-2.5 32,-2.7 -2,-0.4 2,-0.6 -0.990 10.4-157.0-128.3 121.3 -1.9 57.6 -4.6 40 41 A R E - d 0 71A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.887 20.6-174.8-107.4 118.2 -2.4 60.6 -2.2 41 42 A N E - d 0 72A 0 30,-2.7 32,-1.6 -2,-0.6 3,-0.4 -0.946 33.4-174.9-131.1 120.5 -1.8 63.8 -4.1 42 43 A P S S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 35,-0.1 0.423 84.3 69.6 -83.3 -1.8 -1.8 67.5 -3.0 43 44 A Y S S- 0 0 41 1,-0.1 4,-0.2 33,-0.1 7,-0.1 -0.149 119.8 -72.9-114.9 35.4 -1.4 68.7 -6.6 44 45 A D > - 0 0 34 -3,-0.4 3,-1.1 2,-0.1 28,-0.1 0.916 31.3-134.3 73.1 102.0 -4.8 67.8 -8.1 45 46 A K T 3 S+ 0 0 0 -4,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.740 106.5 60.4 -49.4 -30.7 -5.8 64.2 -8.8 46 47 A F T 3 S+ 0 0 103 1,-0.2 2,-2.0 2,-0.1 -1,-0.3 0.899 89.8 71.9 -64.8 -42.7 -7.1 65.3 -12.2 47 48 A D < + 0 0 76 -3,-1.1 4,-0.5 1,-0.2 3,-0.5 -0.483 57.9 156.8 -79.0 77.1 -3.7 66.6 -13.3 48 49 A V > + 0 0 24 -2,-2.0 4,-1.6 1,-0.2 3,-0.4 0.765 62.4 62.8 -80.0 -23.3 -2.0 63.2 -13.7 49 50 A F H > S+ 0 0 166 1,-0.2 4,-0.8 -3,-0.2 -1,-0.2 0.769 88.5 70.0 -73.9 -27.4 0.7 64.4 -16.2 50 51 A A H 4 S+ 0 0 50 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.864 117.7 14.9 -61.8 -40.8 2.4 66.7 -13.7 51 52 A W H >4 S+ 0 0 7 -4,-0.5 3,-2.2 -3,-0.4 4,-0.3 0.725 108.9 77.6-103.1 -28.8 3.8 64.0 -11.4 52 53 A S H >< S+ 0 0 13 -4,-1.6 3,-1.6 1,-0.3 4,-0.4 0.760 83.9 64.1 -65.9 -30.2 3.5 60.7 -13.4 53 54 A T T 3< S+ 0 0 98 -4,-0.8 -1,-0.3 1,-0.3 253,-0.1 0.604 104.4 50.5 -66.9 -11.4 6.6 61.3 -15.6 54 55 A Q T < S+ 0 0 51 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.483 122.8 28.6 -95.1 -7.2 8.6 61.2 -12.4 55 56 A S S < S- 0 0 2 -3,-1.6 2,-0.3 -4,-0.3 -2,-0.1 0.693 108.3 -40.1-119.1 -91.3 7.0 57.9 -11.3 56 57 A T - 0 0 2 -4,-0.4 2,-1.8 253,-0.1 -1,-0.2 -0.969 43.5-107.4-150.2 154.6 5.6 55.1 -13.5 57 58 A N > + 0 0 69 249,-0.6 3,-2.0 -2,-0.3 4,-0.3 -0.559 54.4 171.3 -77.5 69.6 3.5 54.4 -16.6 58 59 A W T >> + 0 0 9 -2,-1.8 4,-1.2 1,-0.3 3,-0.8 0.621 59.0 75.9 -73.4 -15.9 0.8 53.4 -14.1 59 60 A L H 3> S+ 0 0 56 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.792 89.1 66.0 -58.7 -25.4 -2.1 53.0 -16.6 60 61 A E H <> S+ 0 0 35 -3,-2.0 4,-0.9 2,-0.2 -1,-0.3 0.888 94.6 55.3 -61.4 -39.7 -0.2 49.8 -17.4 61 62 A F H X4>S+ 0 0 0 -3,-0.8 5,-2.2 -4,-0.3 3,-0.5 0.917 108.9 48.0 -58.7 -41.2 -1.0 48.6 -13.9 62 63 A V H ><5S+ 0 0 1 -4,-1.2 3,-1.3 1,-0.2 -59,-0.2 0.896 109.2 51.4 -67.3 -41.7 -4.7 49.3 -14.7 63 64 A R H 3<5S+ 0 0 108 -4,-2.4 -60,-0.5 1,-0.2 -1,-0.2 0.630 109.4 53.8 -66.1 -15.4 -4.5 47.4 -18.0 64 65 A D T <<5S- 0 0 56 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.313 131.0 -89.0-106.7 6.4 -2.9 44.5 -16.1 65 66 A G T < 5S+ 0 0 14 -3,-1.3 2,-0.4 1,-0.4 -3,-0.2 0.696 83.5 124.7 101.4 22.0 -5.8 44.3 -13.6 66 67 A Y < - 0 0 0 -5,-2.2 2,-0.4 -32,-0.1 -1,-0.4 -0.846 53.5-133.2 -98.9 146.0 -5.0 46.6 -10.7 67 68 A A E - 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