==== 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 1JU3 . 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) . 20496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 66.7 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 17.0 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 . 54 9.5 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 . 90 15.8 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 5 2 0 0 0 0 1 1 0 1 1 1 1 0 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 5 A N 0 0 155 0, 0.0 25,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 150.2 -9.8 47.6 -20.9 2 6 A Y E -A 25 0A 81 23,-0.3 2,-0.3 24,-0.1 21,-0.0 -0.947 360.0-133.5-153.7 172.3 -10.8 49.9 -18.0 3 7 A S E -A 24 0A 53 21,-2.4 21,-2.2 -2,-0.3 2,-0.4 -0.907 12.7-145.0-130.7 155.6 -13.2 52.6 -16.7 4 8 A V E -A 23 0A 68 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.988 7.2-165.4-128.5 123.3 -12.6 55.9 -14.8 5 9 A A E -A 22 0A 24 17,-2.2 17,-2.7 -2,-0.4 3,-0.3 -0.940 16.0-148.0-108.8 122.8 -14.9 57.3 -12.1 6 10 A S E + 0 0 76 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.704 64.3 3.8 -97.2 145.2 -14.3 60.9 -11.1 7 11 A N E + 0 0 69 -2,-0.3 2,-0.6 1,-0.2 -1,-0.2 0.852 66.4 174.9 54.0 48.5 -14.9 62.6 -7.7 8 12 A V E -A 20 0A 42 12,-2.7 12,-2.3 -3,-0.3 2,-0.6 -0.742 29.4-132.4 -81.9 120.3 -16.0 59.6 -5.6 9 13 A M E -A 19 0A 48 -2,-0.6 10,-0.2 10,-0.2 67,-0.0 -0.727 19.7-164.5 -86.0 119.9 -16.3 61.1 -2.1 10 14 A V E -A 18 0A 0 8,-3.2 8,-2.9 -2,-0.6 2,-0.2 -0.906 15.8-134.5-105.3 116.1 -14.6 59.1 0.7 11 15 A P E -A 17 0A 71 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.509 15.4-152.4 -76.9 133.7 -15.6 59.9 4.3 12 16 A M > - 0 0 10 4,-2.5 3,-1.9 -2,-0.2 77,-0.1 -0.433 37.7 -91.0 -91.1 173.9 -12.9 60.3 7.0 13 17 A R T 3 S+ 0 0 153 1,-0.3 -1,-0.0 -2,-0.1 76,-0.0 0.753 126.5 50.6 -58.3 -28.0 -13.3 59.6 10.7 14 18 A D T 3 S- 0 0 94 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.344 121.8-102.8 -93.7 4.5 -14.3 63.3 11.4 15 19 A G S < S+ 0 0 52 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.236 78.4 134.8 94.4 -13.6 -16.9 63.4 8.6 16 20 A V - 0 0 27 -5,-0.1 -4,-2.5 61,-0.1 2,-0.5 -0.510 49.0-137.7 -70.7 132.0 -14.8 65.3 6.1 17 21 A R E -A 11 0A 113 -6,-0.2 60,-2.4 -2,-0.2 2,-0.4 -0.845 11.4-157.0-101.6 127.4 -15.0 63.8 2.6 18 22 A L E -A 10 0A 0 -8,-2.9 -8,-3.2 -2,-0.5 2,-0.4 -0.838 19.0-125.2-100.8 138.0 -11.9 63.4 0.4 19 23 A A E -A 9 0A 0 -2,-0.4 50,-2.6 50,-0.2 2,-0.3 -0.672 29.9-178.8 -87.4 132.6 -12.3 63.1 -3.4 20 24 A V E -AB 8 68A 0 -12,-2.3 -12,-2.7 -2,-0.4 2,-0.4 -0.906 22.2-140.8-127.9 155.2 -10.8 60.2 -5.3 21 25 A D E - B 0 67A 2 46,-2.3 46,-2.0 -2,-0.3 2,-0.6 -0.968 20.2-148.1-114.1 130.0 -10.6 59.1 -8.9 22 26 A L E -AB 5 66A 6 -17,-2.7 -17,-2.2 -2,-0.4 2,-0.8 -0.908 13.5-172.3-108.0 116.1 -11.1 55.3 -9.6 23 27 A Y E +AB 4 65A 26 42,-3.2 42,-2.5 -2,-0.6 -19,-0.2 -0.894 23.7 177.0-104.2 97.4 -9.2 53.7 -12.5 24 28 A R E -A 3 0A 76 -21,-2.2 -21,-2.4 -2,-0.8 40,-0.1 -0.920 25.5-125.7-112.5 132.3 -10.8 50.2 -12.4 25 29 A P E -A 2 0A 19 0, 0.0 2,-1.8 0, 0.0 -23,-0.3 -0.343 28.8-109.5 -73.2 149.3 -10.2 47.2 -14.8 26 30 A D + 0 0 110 -25,-2.4 2,-0.3 -2,-0.0 -24,-0.1 -0.622 66.7 151.0 -77.7 83.0 -13.0 45.5 -16.7 27 31 A A - 0 0 53 -2,-1.8 4,-0.1 2,-0.2 35,-0.0 -0.757 58.1-120.2-118.1 166.0 -12.7 42.3 -14.7 28 32 A D S S- 0 0 177 -2,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.880 89.7 -9.7 -69.4 -43.7 -14.9 39.4 -13.5 29 33 A G S S- 0 0 34 1,-0.2 -2,-0.2 73,-0.1 75,-0.1 -0.419 103.1 -25.9-135.4-151.9 -14.4 39.9 -9.7 30 34 A P - 0 0 75 0, 0.0 73,-0.2 0, 0.0 -1,-0.2 -0.338 55.1-161.3 -71.6 150.4 -12.3 41.9 -7.2 31 35 A V E -c 103 0A 16 71,-2.8 73,-2.0 -4,-0.1 74,-0.3 -0.813 26.9 -91.5-129.8 160.3 -8.8 43.1 -8.0 32 36 A P E - 0 0 6 0, 0.0 32,-2.6 0, 0.0 2,-0.3 -0.510 47.2-142.9 -71.7 148.1 -5.6 44.3 -6.2 33 37 A V E -cd 107 64A 0 73,-2.6 75,-2.5 30,-0.2 2,-0.4 -0.906 13.7-157.5-120.4 146.3 -5.5 48.1 -5.7 34 38 A L E -cd 108 65A 0 30,-2.7 32,-3.0 -2,-0.3 2,-0.4 -0.977 13.8-154.9-120.9 130.9 -2.9 50.9 -5.8 35 39 A L E -cd 109 66A 0 73,-2.6 75,-1.0 -2,-0.4 2,-0.4 -0.904 10.4-174.4-112.8 137.7 -3.3 54.2 -3.9 36 40 A V E - d 0 67A 1 30,-2.6 32,-2.8 -2,-0.4 2,-0.6 -0.998 10.9-156.3-127.8 126.4 -1.7 57.6 -4.7 37 41 A R E - d 0 68A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.933 21.1-176.5-108.8 113.8 -2.3 60.6 -2.3 38 42 A N E - d 0 69A 0 30,-3.0 32,-1.8 -2,-0.6 3,-0.3 -0.922 30.8-176.1-121.2 128.7 -1.7 63.8 -4.2 39 43 A P S S+ 0 0 2 0, 0.0 35,-0.1 0, 0.0 30,-0.1 0.331 83.3 68.8 -98.5 5.5 -1.8 67.6 -3.1 40 44 A Y S S- 0 0 59 1,-0.1 4,-0.1 33,-0.1 7,-0.1 -0.149 122.4 -69.5-116.5 37.1 -1.3 68.9 -6.7 41 45 A D > - 0 0 33 -3,-0.3 3,-0.9 2,-0.1 -1,-0.1 0.833 33.3-134.3 74.2 112.8 -4.7 67.9 -8.2 42 46 A K T 3 S+ 0 0 0 1,-0.3 -1,-0.1 -4,-0.2 3,-0.0 0.774 106.6 61.4 -61.5 -27.4 -5.6 64.2 -8.8 43 47 A F T 3 S+ 0 0 101 1,-0.2 2,-1.8 2,-0.1 -1,-0.3 0.811 88.2 75.6 -68.6 -32.5 -6.9 65.2 -12.2 44 48 A D < + 0 0 78 -3,-0.9 4,-0.4 1,-0.2 3,-0.3 -0.542 54.2 152.8 -84.7 75.4 -3.5 66.4 -13.2 45 49 A V >> + 0 0 22 -2,-1.8 4,-1.9 1,-0.2 3,-0.6 0.833 63.7 61.6 -74.9 -31.1 -1.9 63.0 -13.8 46 50 A F H 3> S+ 0 0 168 -3,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.771 91.1 68.5 -68.7 -26.8 0.7 64.2 -16.3 47 51 A A H 34 S+ 0 0 51 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.819 118.6 15.1 -62.5 -36.6 2.5 66.6 -13.9 48 52 A W H X4 S+ 0 0 9 -3,-0.6 3,-1.8 -4,-0.4 -2,-0.2 0.685 109.0 77.9-109.8 -31.2 3.9 63.9 -11.6 49 53 A S H >< S+ 0 0 13 -4,-1.9 3,-1.9 1,-0.3 4,-0.5 0.783 85.2 63.4 -54.3 -32.3 3.6 60.6 -13.6 50 54 A T T 3< S+ 0 0 90 -4,-0.8 -1,-0.3 1,-0.3 253,-0.1 0.672 103.9 50.4 -68.2 -16.2 6.6 61.4 -15.8 51 55 A Q T < S+ 0 0 55 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.192 123.5 28.4-103.4 13.0 8.8 61.2 -12.6 52 56 A S S < S- 0 0 2 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.431 108.3 -40.7-131.9 -91.4 7.2 57.9 -11.6 53 57 A T - 0 0 1 -4,-0.5 2,-1.7 253,-0.1 -1,-0.2 -0.965 43.1-107.3-150.2 162.3 5.8 55.1 -13.8 54 58 A N > + 0 0 69 249,-0.5 3,-2.0 -2,-0.3 4,-0.2 -0.544 53.8 171.8 -90.0 66.0 3.7 54.4 -16.9 55 59 A W T >> + 0 0 9 -2,-1.7 4,-1.0 1,-0.3 3,-0.8 0.513 58.1 78.2 -60.1 -13.5 1.1 53.3 -14.4 56 60 A L H 3> S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.756 86.4 66.6 -68.7 -17.3 -1.8 52.9 -16.9 57 61 A E H <> S+ 0 0 38 -3,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.833 95.0 56.0 -69.5 -31.9 -0.0 49.6 -17.7 58 62 A F H <4>S+ 0 0 0 -3,-0.8 5,-2.7 -4,-0.2 -1,-0.2 0.904 109.0 46.2 -66.3 -40.0 -0.9 48.5 -14.1 59 63 A V H ><5S+ 0 0 1 -4,-1.0 3,-1.2 3,-0.2 -2,-0.2 0.871 110.9 51.2 -71.0 -36.6 -4.6 49.1 -14.9 60 64 A R H 3<5S+ 0 0 140 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.754 110.1 52.5 -71.2 -23.4 -4.4 47.3 -18.3 61 65 A D T 3<5S- 0 0 60 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.321 133.0 -85.3 -94.5 4.3 -2.8 44.4 -16.4 62 66 A G T < 5S+ 0 0 16 -3,-1.2 2,-0.3 1,-0.3 -3,-0.2 0.548 85.0 124.1 108.0 7.6 -5.5 44.1 -13.8 63 67 A Y < - 0 0 0 -5,-2.7 2,-0.4 -32,-0.1 -1,-0.3 -0.732 52.0-134.3 -99.6 149.3 -4.8 46.6 -11.0 64 68 A A E - 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