==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-AUG-01 1JU4 . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP. MB1; . AUTHOR N.A.LARSEN,J.M.TURNER,J.STEVENS,S.J.ROSSER,A.BASRAN, . 570 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20596.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 382 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 49 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 17.2 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 4 2 1 0 0 0 1 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 1 1 0 2 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 2 0 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 0 0 0 0 0 1 0 0 0 1 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 5 A N 0 0 156 0, 0.0 25,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 151.1 -9.7 47.9 -20.9 2 6 A Y E -A 25 0A 81 23,-0.3 2,-0.3 24,-0.1 21,-0.0 -0.942 360.0-131.2-153.3 172.5 -10.7 50.0 -18.0 3 7 A S E -A 24 0A 53 21,-2.2 21,-2.5 -2,-0.3 2,-0.4 -0.914 11.8-145.2-128.1 158.8 -12.9 52.8 -16.7 4 8 A V E -A 23 0A 69 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.994 8.3-168.8-129.8 125.1 -12.4 56.0 -14.8 5 9 A A E -A 22 0A 27 17,-2.3 17,-2.7 -2,-0.4 3,-0.3 -0.984 16.8-146.9-112.8 125.8 -14.7 57.4 -12.2 6 10 A S E + 0 0 71 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.738 64.0 5.2-100.9 145.0 -14.1 61.0 -11.0 7 11 A N E + 0 0 66 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.850 65.8 175.2 56.3 47.8 -14.6 62.7 -7.6 8 12 A V E -A 20 0A 41 12,-2.7 12,-2.0 -3,-0.3 2,-0.6 -0.686 29.9-132.2 -72.8 122.4 -15.7 59.7 -5.7 9 13 A M E -A 19 0A 50 -2,-0.5 10,-0.2 10,-0.2 67,-0.0 -0.707 21.3-165.9 -95.5 121.1 -16.1 61.1 -2.2 10 14 A V E -A 18 0A 0 8,-3.2 8,-2.6 -2,-0.6 2,-0.4 -0.862 15.9-133.1-106.9 119.9 -14.5 59.1 0.6 11 15 A P E -A 17 0A 72 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.555 14.4-151.3 -82.0 134.6 -15.3 59.9 4.2 12 16 A M > - 0 0 8 4,-2.8 3,-2.3 -2,-0.4 77,-0.1 -0.364 39.2 -91.0 -86.5 170.5 -12.6 60.3 6.9 13 17 A R T 3 S+ 0 0 148 1,-0.3 -1,-0.1 75,-0.1 76,-0.0 0.767 128.1 52.1 -61.5 -25.8 -13.2 59.5 10.6 14 18 A D T 3 S- 0 0 90 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.382 121.3-106.5 -93.4 10.1 -14.1 63.1 11.2 15 19 A G S < S+ 0 0 52 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.380 77.3 136.4 82.7 -3.9 -16.7 63.1 8.5 16 20 A V - 0 0 26 -5,-0.1 -4,-2.8 61,-0.1 2,-0.5 -0.618 48.8-137.6 -74.6 138.0 -14.6 65.2 6.2 17 21 A R E -A 11 0A 105 -2,-0.3 60,-2.6 -6,-0.2 2,-0.4 -0.882 11.7-156.3-106.0 132.9 -14.7 63.8 2.7 18 22 A L E -A 10 0A 0 -8,-2.6 -8,-3.2 -2,-0.5 2,-0.4 -0.816 19.6-124.3-101.8 141.8 -11.7 63.4 0.4 19 23 A A E +A 9 0A 0 -2,-0.4 50,-2.9 50,-0.3 2,-0.3 -0.651 31.2 178.8 -88.4 133.6 -12.0 63.2 -3.4 20 24 A V E -AB 8 68A 0 -12,-2.0 -12,-2.7 -2,-0.4 2,-0.4 -0.946 23.3-140.6-130.4 154.2 -10.6 60.3 -5.4 21 25 A D E - B 0 67A 1 46,-2.7 46,-2.1 -2,-0.3 2,-0.6 -0.955 19.6-147.1-109.3 135.9 -10.5 59.1 -8.9 22 26 A L E -AB 5 66A 5 -17,-2.7 -17,-2.3 -2,-0.4 2,-0.7 -0.939 12.9-172.4-109.9 114.3 -10.9 55.4 -9.6 23 27 A Y E +AB 4 65A 25 42,-3.1 42,-2.5 -2,-0.6 -19,-0.2 -0.924 23.2 178.2 -99.1 101.2 -9.1 53.7 -12.5 24 28 A R E -A 3 0A 73 -21,-2.5 -21,-2.2 -2,-0.7 40,-0.2 -0.923 26.9-124.4-120.3 134.3 -10.6 50.2 -12.5 25 29 A P E -A 2 0A 19 0, 0.0 2,-1.9 0, 0.0 -23,-0.3 -0.295 29.2-113.3 -68.2 146.6 -9.9 47.3 -14.9 26 30 A D + 0 0 102 -25,-2.8 2,-0.2 34,-0.0 -24,-0.1 -0.597 67.0 148.2 -83.0 86.8 -12.9 45.8 -16.7 27 31 A A - 0 0 53 -2,-1.9 4,-0.1 2,-0.1 35,-0.0 -0.617 61.2-108.1-123.9 178.0 -12.6 42.5 -14.9 28 32 A D S S- 0 0 173 -2,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.679 89.9 -23.3 -75.3 -25.8 -14.5 39.5 -13.5 29 33 A G S S- 0 0 41 1,-0.1 -2,-0.1 73,-0.1 75,-0.1 -0.785 101.2 -17.5-173.5-166.2 -14.3 40.2 -9.8 30 34 A P - 0 0 74 0, 0.0 73,-0.3 0, 0.0 72,-0.1 -0.150 57.5-163.4 -69.0 157.7 -12.1 42.1 -7.2 31 35 A V E -c 103 0A 12 71,-3.3 73,-2.2 -4,-0.1 74,-0.3 -0.867 28.4 -88.5-134.0 160.4 -8.6 43.2 -8.1 32 36 A P E - 0 0 2 0, 0.0 32,-2.6 0, 0.0 2,-0.4 -0.438 48.7-143.1 -66.7 150.8 -5.4 44.3 -6.3 33 37 A V E -cd 107 64A 0 73,-2.6 75,-2.6 30,-0.2 2,-0.4 -0.947 14.9-159.1-127.2 143.5 -5.3 48.1 -5.8 34 38 A L E -cd 108 65A 0 30,-2.5 32,-3.1 -2,-0.4 2,-0.4 -0.975 13.9-157.6-120.3 133.3 -2.7 50.9 -5.8 35 39 A L E -cd 109 66A 0 73,-2.6 75,-1.1 -2,-0.4 2,-0.4 -0.923 9.0-171.5-117.3 136.2 -3.2 54.2 -4.1 36 40 A V E - d 0 67A 1 30,-2.7 32,-2.7 -2,-0.4 2,-0.6 -0.998 9.3-157.1-124.5 126.7 -1.6 57.5 -4.7 37 41 A R E + d 0 68A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.937 22.5 179.6-109.2 114.7 -2.1 60.5 -2.3 38 42 A N E - d 0 69A 0 30,-2.8 32,-1.8 -2,-0.6 3,-0.4 -0.953 33.9-172.5-131.5 125.9 -1.5 63.8 -4.0 39 43 A P S S+ 0 0 3 0, 0.0 35,-0.1 0, 0.0 30,-0.1 0.323 83.3 72.4 -93.3 7.7 -1.6 67.5 -3.0 40 44 A Y S S- 0 0 81 1,-0.1 4,-0.1 33,-0.1 7,-0.1 -0.027 120.0 -72.7-114.4 30.1 -1.1 68.7 -6.6 41 45 A D > - 0 0 34 -3,-0.4 3,-1.6 2,-0.1 -1,-0.1 0.826 33.5-132.7 82.7 107.5 -4.5 67.8 -8.1 42 46 A K T 3 S+ 0 0 0 1,-0.3 3,-0.1 -4,-0.3 -1,-0.1 0.812 106.2 60.7 -57.9 -27.0 -5.4 64.2 -8.7 43 47 A F T 3 S+ 0 0 101 1,-0.2 2,-1.8 2,-0.1 -1,-0.3 0.816 87.7 75.0 -69.8 -26.9 -6.6 65.2 -12.2 44 48 A D <> + 0 0 77 -3,-1.6 4,-0.6 1,-0.2 3,-0.3 -0.566 54.6 152.3 -89.2 73.9 -3.3 66.5 -13.2 45 49 A V H > + 0 0 21 -2,-1.8 4,-2.0 1,-0.2 3,-0.5 0.820 62.7 62.9 -74.3 -30.8 -1.6 63.2 -13.7 46 50 A F H > S+ 0 0 173 -3,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.808 90.8 69.3 -67.4 -26.6 0.9 64.3 -16.4 47 51 A A H 4 S+ 0 0 54 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.919 118.6 12.6 -61.2 -43.5 2.6 66.7 -13.9 48 52 A W H >< S+ 0 0 13 -4,-0.6 3,-2.0 -3,-0.5 -1,-0.2 0.685 108.2 79.4-106.9 -20.4 4.1 64.0 -11.7 49 53 A S H >X S+ 0 0 15 -4,-2.0 3,-2.1 1,-0.3 4,-0.6 0.824 85.1 63.8 -64.9 -26.5 3.8 60.7 -13.6 50 54 A T T 3< S+ 0 0 84 -4,-0.7 -1,-0.3 1,-0.3 -2,-0.1 0.706 101.9 52.3 -71.9 -13.6 6.8 61.4 -15.8 51 55 A Q T <4 S+ 0 0 58 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.242 123.7 25.6 -94.7 9.9 8.9 61.3 -12.7 52 56 A S T <4 S- 0 0 4 -3,-2.1 2,-0.3 1,-0.2 -2,-0.1 0.498 107.9 -38.9-132.6 -87.1 7.4 57.9 -11.7 53 57 A T < - 0 0 1 -4,-0.6 2,-1.7 253,-0.1 -1,-0.2 -0.974 43.3-107.2-158.0 152.1 5.9 55.2 -13.9 54 58 A N > + 0 0 67 249,-0.6 3,-2.0 -2,-0.3 4,-0.3 -0.610 53.3 171.4 -82.2 69.8 3.8 54.5 -17.0 55 59 A W T >> + 0 0 9 -2,-1.7 4,-1.2 1,-0.3 3,-0.9 0.597 58.5 77.9 -74.6 -11.5 1.2 53.4 -14.5 56 60 A L H 3> S+ 0 0 57 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.789 86.5 67.1 -63.9 -19.0 -1.7 53.0 -16.9 57 61 A E H <> S+ 0 0 50 -3,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.877 94.9 55.9 -61.1 -36.1 0.1 49.8 -17.7 58 62 A F H <4>S+ 0 0 0 -3,-0.9 5,-2.6 -4,-0.3 -1,-0.2 0.917 108.9 46.0 -61.4 -41.1 -0.8 48.7 -14.2 59 63 A V H ><5S+ 0 0 1 -4,-1.2 3,-1.4 1,-0.2 -2,-0.2 0.920 110.6 51.6 -71.7 -43.1 -4.4 49.3 -15.0 60 64 A R H 3<5S+ 0 0 140 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.776 108.5 53.9 -62.4 -24.8 -4.2 47.5 -18.3 61 65 A D T 3<5S- 0 0 66 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.344 131.7 -87.3 -92.6 0.9 -2.6 44.5 -16.5 62 66 A G T < 5S+ 0 0 15 -3,-1.4 2,-0.4 1,-0.4 -3,-0.2 0.553 85.0 125.3 108.0 9.8 -5.5 44.3 -14.0 63 67 A Y < - 0 0 0 -5,-2.6 -1,-0.4 -6,-0.2 2,-0.3 -0.780 52.3-134.6 -90.9 144.4 -4.7 46.6 -11.1 64 68 A A E - 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0 0 10 -4,-3.2 3,-2.6 -5,-0.2 4,-0.4 -0.650 62.8-175.2-148.3 83.3 0.1 79.2 4.4 215 219 A P T >> S+ 0 0 64 0, 0.0 4,-2.7 0, 0.0 3,-1.4 0.774 78.3 76.6 -49.9 -33.5 0.6 80.1 8.0 216 220 A W H 3>>S+ 0 0 18 1,-0.3 5,-2.1 2,-0.2 4,-1.9 0.788 78.9 74.4 -46.0 -35.8 2.4 76.7 8.6 217 221 A V H <4>S+ 0 0 0 -3,-2.6 5,-2.7 -7,-0.3 -1,-0.3 0.905 117.1 14.9 -48.1 -46.0 5.4 78.2 6.8 218 222 A I H <4>S+ 0 0 15 -3,-1.4 5,-2.5 -4,-0.4 -2,-0.2 0.904 125.6 55.5 -93.8 -50.8 6.1 80.2 9.9 219 223 A D H <5S+ 0 0 97 -4,-2.7 -3,-0.2 3,-0.1 -2,-0.2 0.853 128.0 15.0 -56.2 -41.6 4.0 78.6 12.7 220 224 A Q T X5S+ 0 0 32 -4,-1.9 4,-0.5 -5,-0.3 -3,-0.2 0.869 134.2 30.4 -95.3 -56.7 5.5 75.1 12.1 221 225 A V T >4 - 0 0 28 -2,-2.4 4,-2.5 -4,-0.1 3,-0.5 0.079 60.6 -69.9 -98.2-162.2 11.4 69.2 18.9 229 233 A E H > S+ 0 0 140 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.875 126.1 61.3 -68.1 -34.8 8.1 67.5 19.7 230 234 A S H 4 S+ 0 0 30 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.920 111.5 39.3 -59.0 -39.6 6.3 69.3 16.9 231 235 A W H >> S+ 0 0 3 -3,-0.5 3,-1.3 -5,-0.2 4,-1.2 0.891 111.3 58.0 -75.3 -39.5 8.7 67.6 14.4 232 236 A Q H 3< S+ 0 0 83 -4,-2.5 3,-0.5 1,-0.3 -2,-0.2 0.881 96.2 65.1 -59.2 -35.5 8.6 64.3 16.3 233 237 A S T 3< S+ 0 0 89 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.798 111.4 33.7 -58.1 -30.2 4.8 64.1 15.9 234 238 A I T <4 S+ 0 0 14 -3,-1.3 -1,-0.2 -4,-0.5 2,-0.2 0.516 92.5 108.9-107.8 -3.1 5.1 63.8 12.2 235 239 A S < + 0 0 11 -4,-1.2 -94,-0.2 -3,-0.5 -95,-0.0 -0.485 39.1 179.8 -70.4 137.5 8.3 61.8 12.0 236 240 A L >> + 0 0 0 -96,-2.8 3,-2.1 -2,-0.2 4,-0.8 0.565 56.6 95.5-107.3 -19.2 7.8 58.2 10.9 237 241 A F H >> S+ 0 0 31 -97,-1.8 3,-1.1 1,-0.3 4,-0.6 0.799 78.7 53.6 -54.3 -41.4 11.5 57.1 11.0 238 242 A E H 34 S+ 0 0 160 1,-0.3 -1,-0.3 -98,-0.2 3,-0.2 0.692 109.3 51.4 -71.6 -17.1 11.6 55.6 14.4 239 243 A R H X4 S+ 0 0 95 -3,-2.1 3,-0.9 1,-0.2 4,-0.3 0.545 89.4 80.4 -91.8 -11.2 8.6 53.4 13.6 240 244 A L H X< S+ 0 0 0 -3,-1.1 3,-1.7 -4,-0.8 -2,-0.2 0.876 82.5 61.8 -66.3 -33.2 10.1 52.0 10.4 241 245 A G T 3< S+ 0 0 45 -4,-0.6 -1,-0.2 1,-0.3 -2,-0.1 0.742 102.4 53.0 -66.4 -18.3 12.3 49.4 12.1 242 246 A G T < S+ 0 0 73 -3,-0.9 -1,-0.3 -4,-0.1 -2,-0.2 0.473 93.8 94.0 -93.7 -1.8 9.2 47.7 13.5 243 247 A L < - 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