==== 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 3I2I . 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) . 20833.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 68.6 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 . 98 17.1 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 . 57 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 16.9 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 . 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 . 4 1 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 . 0 0 0 0 1 0 1 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 0 119 0, 0.0 3,-2.2 0, 0.0 28,-0.4 0.000 360.0 360.0 360.0 114.2 -12.1 42.6 -21.3 2 3 A D T 3 + 0 0 145 1,-0.3 62,-0.1 26,-0.1 3,-0.1 -0.214 360.0 22.6 -42.8 131.5 -8.5 42.3 -20.3 3 4 A G T 3 S+ 0 0 28 60,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.238 101.7 108.2 92.6 -17.3 -6.7 45.6 -20.8 4 5 A N < + 0 0 78 -3,-2.2 25,-2.4 25,-0.2 -1,-0.3 -0.658 41.7 167.0 -95.0 153.0 -9.9 47.7 -20.7 5 6 A Y E -A 28 0A 83 23,-0.3 2,-0.3 -2,-0.2 21,-0.0 -0.953 24.5-134.4-155.7 169.8 -10.8 50.0 -17.8 6 7 A S E -A 27 0A 57 21,-2.2 21,-2.4 -2,-0.3 2,-0.4 -0.911 12.2-144.2-129.5 160.9 -13.2 52.7 -16.5 7 8 A V E -A 26 0A 68 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.988 7.8-168.1-132.3 121.0 -12.6 55.9 -14.6 8 9 A A E -A 25 0A 27 17,-2.1 17,-2.7 -2,-0.4 3,-0.4 -0.957 16.7-149.9-110.1 125.7 -15.0 57.4 -12.0 9 10 A S E + 0 0 69 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.761 64.7 8.1-101.5 143.0 -14.2 61.0 -10.9 10 11 A N E + 0 0 69 -2,-0.3 2,-0.5 13,-0.3 14,-0.2 0.861 66.0 173.1 61.4 42.0 -14.9 62.6 -7.5 11 12 A V E -A 23 0A 41 12,-2.6 12,-2.4 -3,-0.4 2,-0.6 -0.728 30.4-133.9 -73.8 125.7 -16.0 59.7 -5.5 12 13 A M E -A 22 0A 48 -2,-0.5 10,-0.2 10,-0.2 67,-0.0 -0.756 18.9-163.7 -99.5 120.5 -16.2 61.1 -2.0 13 14 A V E -A 21 0A 0 8,-3.5 8,-2.7 -2,-0.6 2,-0.3 -0.875 16.3-132.0-109.7 119.5 -14.7 59.2 0.8 14 15 A P E -A 20 0A 69 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.535 16.3-150.4 -74.4 129.1 -15.6 60.0 4.5 15 16 A M > - 0 0 8 4,-2.9 3,-2.4 -2,-0.3 77,-0.1 -0.406 38.0 -91.9 -83.5 171.2 -12.9 60.4 7.0 16 17 A R T 3 S+ 0 0 151 1,-0.3 -1,-0.1 75,-0.1 76,-0.0 0.791 129.1 50.7 -56.1 -30.0 -13.4 59.6 10.7 17 18 A D T 3 S- 0 0 93 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.354 121.7-107.4 -90.9 8.0 -14.4 63.2 11.4 18 19 A G S < S+ 0 0 48 -3,-2.4 2,-0.3 1,-0.3 -2,-0.1 0.426 75.9 136.5 81.7 -1.2 -16.9 63.2 8.6 19 20 A V - 0 0 31 -5,-0.1 -4,-2.9 61,-0.1 2,-0.5 -0.641 50.8-133.6 -74.5 135.4 -14.8 65.4 6.2 20 21 A R E -A 14 0A 105 -2,-0.3 60,-2.5 -6,-0.2 2,-0.3 -0.848 13.6-156.8-102.1 124.8 -14.9 63.9 2.7 21 22 A L E -A 13 0A 0 -8,-2.7 -8,-3.5 -2,-0.5 2,-0.4 -0.729 19.7-126.8 -91.2 143.4 -11.8 63.4 0.6 22 23 A A E +A 12 0A 0 50,-0.3 50,-2.5 -2,-0.3 2,-0.3 -0.756 30.1 178.9 -91.7 136.6 -12.3 63.2 -3.2 23 24 A V E -AB 11 71A 0 -12,-2.4 -12,-2.6 -2,-0.4 2,-0.4 -0.933 23.7-141.1-129.3 158.7 -10.8 60.3 -5.2 24 25 A D E - B 0 70A 3 46,-2.2 46,-2.0 -2,-0.3 2,-0.5 -0.956 21.0-147.6-110.5 139.8 -10.7 59.1 -8.8 25 26 A L E -AB 8 69A 5 -17,-2.7 -17,-2.1 -2,-0.4 2,-0.7 -0.948 11.9-169.9-114.6 119.0 -11.1 55.4 -9.4 26 27 A Y E +AB 7 68A 25 42,-3.0 42,-2.4 -2,-0.5 -19,-0.2 -0.924 23.1 178.7-104.2 106.3 -9.3 53.7 -12.3 27 28 A R E -A 6 0A 73 -21,-2.4 -21,-2.2 -2,-0.7 40,-0.2 -0.931 25.3-125.2-121.6 127.8 -10.8 50.2 -12.3 28 29 A P E -A 5 0A 18 0, 0.0 2,-0.9 0, 0.0 -23,-0.3 -0.297 35.4-101.8 -64.5 149.5 -10.1 47.2 -14.6 29 30 A D + 0 0 76 -25,-2.4 2,-0.4 -28,-0.4 -25,-0.2 -0.682 67.8 163.2 -63.7 105.8 -13.0 45.5 -16.5 30 31 A A - 0 0 49 -2,-0.9 4,-0.1 1,-0.2 35,-0.0 -0.996 53.0-143.2-145.5 139.4 -13.1 42.6 -14.1 31 32 A D S S+ 0 0 175 -2,-0.4 -1,-0.2 2,-0.1 -2,-0.0 0.943 89.8 7.9 -53.9 -55.5 -15.3 39.8 -13.1 32 33 A G S S- 0 0 36 1,-0.2 75,-0.1 73,-0.1 73,-0.0 -0.366 102.9 -48.9-120.8-165.6 -14.3 40.0 -9.4 33 34 A P - 0 0 73 0, 0.0 73,-0.3 0, 0.0 -1,-0.2 -0.313 52.9-156.1 -73.2 157.5 -12.3 42.1 -7.0 34 35 A V E -c 106 0A 15 71,-3.0 73,-2.4 -4,-0.1 74,-0.3 -0.829 26.5 -89.2-129.7 159.8 -8.8 43.2 -7.8 35 36 A P E - 0 0 4 0, 0.0 32,-2.6 0, 0.0 2,-0.4 -0.424 49.1-142.0 -65.7 152.6 -5.6 44.4 -6.0 36 37 A V E -cd 110 67A 0 73,-2.8 75,-2.4 30,-0.2 2,-0.4 -0.955 13.9-157.0-128.3 139.8 -5.6 48.1 -5.5 37 38 A L E -cd 111 68A 0 30,-2.8 32,-3.2 -2,-0.4 2,-0.4 -0.963 14.4-155.7-115.2 130.1 -2.9 50.9 -5.6 38 39 A L E -cd 112 69A 0 73,-2.8 75,-0.9 -2,-0.4 2,-0.4 -0.894 9.7-172.7-111.7 135.1 -3.4 54.1 -3.8 39 40 A V E - d 0 70A 0 30,-3.0 32,-2.9 -2,-0.4 2,-0.6 -0.993 9.3-157.8-124.5 125.0 -1.8 57.5 -4.5 40 41 A R E - d 0 71A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.905 21.2-176.8-110.5 113.9 -2.3 60.5 -2.1 41 42 A N E - d 0 72A 0 30,-2.9 32,-1.9 -2,-0.6 3,-0.4 -0.906 32.5-175.3-124.9 123.7 -1.7 63.8 -4.0 42 43 A P S S+ 0 0 2 0, 0.0 35,-0.1 0, 0.0 -1,-0.1 0.378 84.0 69.4 -91.2 6.0 -1.7 67.5 -2.9 43 44 A Y S S- 0 0 64 33,-0.1 4,-0.1 1,-0.1 7,-0.1 -0.039 120.8 -73.4-116.6 30.1 -1.2 68.7 -6.5 44 45 A D > - 0 0 34 -3,-0.4 3,-1.6 2,-0.1 28,-0.1 0.876 31.0-133.9 78.3 104.4 -4.7 67.8 -7.9 45 46 A K T 3 S+ 0 0 0 -4,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.764 106.5 62.4 -51.7 -31.4 -5.6 64.2 -8.6 46 47 A F T 3 S+ 0 0 104 1,-0.2 2,-1.7 2,-0.1 -1,-0.3 0.835 89.4 73.4 -64.0 -33.0 -7.0 65.3 -12.0 47 48 A D < + 0 0 75 -3,-1.6 4,-0.5 1,-0.2 3,-0.5 -0.513 54.8 153.3 -85.9 71.4 -3.5 66.5 -13.1 48 49 A V >> + 0 0 23 -2,-1.7 4,-1.8 1,-0.2 3,-0.6 0.795 63.5 62.8 -72.1 -28.5 -1.9 63.1 -13.6 49 50 A F H 3> S+ 0 0 169 -3,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.807 91.1 66.5 -70.5 -27.7 0.7 64.3 -16.2 50 51 A A H 34 S+ 0 0 51 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.804 118.6 16.1 -67.6 -32.0 2.5 66.6 -13.7 51 52 A W H X4 S+ 0 0 8 -3,-0.6 3,-1.9 -4,-0.5 -1,-0.2 0.699 108.7 75.9-109.4 -28.8 3.9 63.9 -11.4 52 53 A S H >< S+ 0 0 15 -4,-1.8 3,-1.8 1,-0.3 4,-0.5 0.758 86.7 63.1 -63.5 -30.2 3.6 60.6 -13.3 53 54 A T T 3< S+ 0 0 91 -4,-0.8 -1,-0.3 1,-0.3 253,-0.1 0.650 103.5 51.4 -69.1 -15.0 6.6 61.3 -15.6 54 55 A Q T < S+ 0 0 59 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.352 124.0 26.3 -93.8 1.8 8.7 61.3 -12.4 55 56 A S S < S- 0 0 2 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.580 108.3 -40.7-127.1 -89.3 7.2 57.9 -11.4 56 57 A T - 0 0 1 -4,-0.5 2,-1.6 253,-0.1 -1,-0.2 -0.962 44.0-106.0-151.9 156.4 5.8 55.1 -13.6 57 58 A N > + 0 0 70 249,-0.6 3,-2.0 -2,-0.3 4,-0.3 -0.572 52.9 171.2 -79.5 66.4 3.6 54.5 -16.6 58 59 A W T >> + 0 0 7 -2,-1.6 4,-1.2 1,-0.3 3,-0.7 0.593 59.3 77.8 -67.3 -14.0 1.0 53.3 -14.1 59 60 A L H 3> S+ 0 0 56 1,-0.3 4,-2.8 2,-0.2 -1,-0.3 0.823 87.9 64.7 -61.6 -25.8 -1.9 53.0 -16.6 60 61 A E H <> S+ 0 0 39 -3,-2.0 4,-1.5 2,-0.2 -1,-0.3 0.889 95.4 56.4 -58.4 -40.5 -0.0 49.8 -17.4 61 62 A F H <4>S+ 0 0 0 -3,-0.7 5,-2.5 -4,-0.3 -1,-0.2 0.900 110.2 44.8 -56.6 -42.7 -0.9 48.7 -13.9 62 63 A V H ><5S+ 0 0 1 -4,-1.2 3,-1.7 3,-0.2 -59,-0.2 0.910 110.5 51.9 -70.0 -45.1 -4.6 49.2 -14.7 63 64 A R H 3<5S+ 0 0 105 -4,-2.8 -60,-0.7 1,-0.3 -1,-0.2 0.752 110.2 52.9 -59.9 -24.4 -4.4 47.5 -18.1 64 65 A D T 3<5S- 0 0 63 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.295 131.8 -86.7 -98.9 8.8 -2.9 44.6 -16.3 65 66 A G T < 5S+ 0 0 17 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.584 85.2 120.8 106.5 10.6 -5.7 44.2 -13.6 66 67 A Y < - 0 0 0 -5,-2.5 -1,-0.3 -6,-0.1 2,-0.3 -0.824 54.4-133.9 -98.6 144.6 -4.9 46.6 -10.7 67 68 A A E - 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