==== 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 20-JUL-09 3IDA . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP.; . AUTHOR J.J.G.TESMER,M.R.NANCE . 572 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 7.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 99 17.3 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 . 44 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 16.4 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 2 2 2 0 0 0 1 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 2 1 1 0 2 0 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 . 3 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 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 4 A G 0 0 85 0, 0.0 2,-0.2 0, 0.0 61,-0.1 0.000 360.0 360.0 360.0 -19.1 -7.0 46.4 -21.6 2 5 A N + 0 0 114 25,-0.1 25,-2.2 59,-0.1 2,-0.3 -0.639 360.0 169.8 -97.9 156.8 -10.1 48.6 -21.4 3 6 A Y E -A 26 0A 87 23,-0.3 2,-0.3 -2,-0.2 21,-0.0 -0.958 22.6-132.7-156.0 169.6 -11.1 50.9 -18.4 4 7 A S E -A 25 0A 61 21,-2.1 21,-2.2 -2,-0.3 2,-0.4 -0.918 11.7-144.8-128.8 158.9 -13.4 53.6 -17.1 5 8 A V E -A 24 0A 70 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.986 8.2-168.9-129.3 123.0 -12.9 56.9 -15.2 6 9 A A E -A 23 0A 28 17,-1.9 17,-2.5 -2,-0.4 3,-0.3 -0.955 16.4-147.9-112.7 125.8 -15.3 58.4 -12.5 7 10 A S E + 0 0 72 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.675 63.1 5.4-100.5 144.7 -14.7 62.0 -11.4 8 11 A N E + 0 0 70 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.868 65.6 174.5 56.8 47.9 -15.2 63.7 -8.0 9 12 A V E -A 21 0A 44 12,-2.6 12,-2.1 -3,-0.3 2,-0.5 -0.744 28.5-132.7 -79.2 126.4 -16.3 60.8 -5.8 10 13 A M E -A 20 0A 52 -2,-0.5 10,-0.2 10,-0.2 67,-0.0 -0.752 19.5-165.1 -96.8 124.3 -16.6 62.2 -2.3 11 14 A V E -A 19 0A 0 8,-2.7 8,-2.6 -2,-0.5 2,-0.3 -0.913 15.7-134.0-112.3 119.7 -15.0 60.3 0.6 12 15 A P E -A 18 0A 77 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.565 15.3-152.2 -79.8 132.0 -16.0 61.1 4.3 13 16 A M > - 0 0 9 4,-2.7 3,-1.8 -2,-0.3 77,-0.1 -0.367 38.2 -90.7 -88.3 174.7 -13.3 61.5 7.0 14 17 A R T 3 S+ 0 0 156 1,-0.3 -1,-0.0 75,-0.1 76,-0.0 0.756 126.7 50.0 -59.3 -28.4 -13.7 60.8 10.7 15 18 A D T 3 S- 0 0 94 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.330 121.5-103.1 -94.0 5.4 -14.8 64.4 11.4 16 19 A G S < S+ 0 0 52 -3,-1.8 2,-0.2 1,-0.3 -2,-0.1 0.228 78.9 133.2 92.8 -14.0 -17.4 64.5 8.6 17 20 A V - 0 0 29 -5,-0.1 -4,-2.7 61,-0.1 2,-0.4 -0.517 49.2-138.0 -70.1 135.0 -15.2 66.5 6.1 18 21 A R E -A 12 0A 105 -6,-0.2 60,-2.6 -2,-0.2 2,-0.4 -0.841 11.3-157.4-104.5 132.7 -15.2 65.0 2.6 19 22 A L E -A 11 0A 0 -8,-2.6 -8,-2.7 -2,-0.4 2,-0.3 -0.861 19.7-123.9-105.2 140.9 -12.2 64.6 0.3 20 23 A A E +A 10 0A 0 -2,-0.4 50,-2.3 50,-0.3 2,-0.3 -0.657 30.2 178.2 -88.7 136.3 -12.5 64.3 -3.6 21 24 A V E -AB 9 69A 0 -12,-2.1 -12,-2.6 -2,-0.3 2,-0.4 -0.938 23.1-140.8-130.3 154.8 -11.1 61.4 -5.6 22 25 A D E - B 0 68A 3 46,-2.2 46,-1.8 -2,-0.3 2,-0.6 -0.954 20.6-146.2-108.5 137.6 -11.0 60.2 -9.2 23 26 A L E -AB 6 67A 6 -17,-2.5 -17,-1.9 -2,-0.4 2,-0.7 -0.913 12.6-170.9-111.4 116.6 -11.3 56.4 -9.9 24 27 A Y E +AB 5 66A 28 42,-2.8 42,-2.2 -2,-0.6 -19,-0.2 -0.892 22.4 178.0-101.9 103.1 -9.5 54.6 -12.8 25 28 A R E -A 4 0A 78 -21,-2.2 -21,-2.1 -2,-0.7 40,-0.1 -0.924 22.4-131.4-119.4 128.4 -11.0 51.1 -12.8 26 29 A P E -A 3 0A 19 0, 0.0 2,-0.5 0, 0.0 -23,-0.3 -0.325 34.1 -97.7 -71.4 152.7 -10.3 48.2 -15.2 27 30 A D + 0 0 115 -25,-2.2 2,-0.3 2,-0.0 -25,-0.1 -0.616 67.1 149.7 -63.5 116.2 -13.0 46.2 -17.0 28 31 A A - 0 0 60 -2,-0.5 4,-0.1 1,-0.1 35,-0.0 -0.993 55.3-134.6-158.1 149.7 -13.2 43.1 -14.7 29 32 A D S S+ 0 0 186 -2,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.784 90.3 4.9 -78.9 -29.2 -15.8 40.5 -13.6 30 33 A G S S- 0 0 43 1,-0.2 75,-0.1 73,-0.1 73,-0.0 -0.558 102.3 -38.5-134.8-161.1 -14.8 40.8 -9.9 31 34 A P - 0 0 73 0, 0.0 73,-0.2 0, 0.0 -1,-0.2 -0.269 50.8-163.3 -72.1 156.4 -12.5 42.7 -7.4 32 35 A V E -c 104 0A 18 71,-2.7 73,-2.1 -4,-0.1 74,-0.3 -0.866 28.1 -88.1-134.7 162.2 -8.9 43.9 -8.2 33 36 A P E - 0 0 9 0, 0.0 32,-2.4 0, 0.0 2,-0.3 -0.435 47.6-143.1 -68.7 153.7 -5.7 45.2 -6.4 34 37 A V E -cd 108 65A 0 73,-2.3 75,-2.3 30,-0.2 2,-0.4 -0.952 14.4-158.3-131.5 138.6 -5.6 49.0 -5.9 35 38 A L E -cd 109 66A 0 30,-2.5 32,-2.8 -2,-0.3 2,-0.4 -0.967 14.2-155.4-116.5 132.7 -3.0 51.8 -5.9 36 39 A L E -cd 110 67A 0 73,-2.6 75,-0.9 -2,-0.4 2,-0.4 -0.902 9.9-174.0-113.0 137.0 -3.4 55.2 -4.1 37 40 A V E - d 0 68A 1 30,-2.4 32,-2.5 -2,-0.4 2,-0.5 -0.997 9.8-157.6-127.4 125.5 -1.9 58.7 -4.8 38 41 A R E - d 0 69A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.927 21.1-178.9-109.2 118.1 -2.4 61.7 -2.5 39 42 A N E - d 0 70A 0 30,-2.6 32,-1.5 -2,-0.5 3,-0.4 -0.953 32.1-172.6-130.8 124.3 -1.8 65.0 -4.3 40 43 A P S S+ 0 0 0 0, 0.0 35,-0.1 0, 0.0 30,-0.1 0.332 83.4 70.3 -91.4 8.3 -1.9 68.8 -3.3 41 44 A Y S S- 0 0 34 1,-0.1 4,-0.1 33,-0.1 7,-0.1 -0.045 120.0 -70.4-117.4 30.6 -1.5 70.0 -6.9 42 45 A D > - 0 0 33 -3,-0.4 3,-1.3 2,-0.1 -1,-0.1 0.830 32.5-133.8 79.0 107.9 -4.9 69.1 -8.4 43 46 A K T 3 S+ 0 0 0 1,-0.3 3,-0.1 -4,-0.2 -1,-0.1 0.779 106.8 60.7 -54.5 -31.0 -5.8 65.4 -9.1 44 47 A F T 3 S+ 0 0 105 1,-0.2 2,-1.8 2,-0.1 -1,-0.3 0.816 88.2 76.2 -63.7 -33.3 -7.1 66.5 -12.6 45 48 A D X + 0 0 79 -3,-1.3 3,-0.7 1,-0.2 4,-0.4 -0.490 53.2 153.7 -87.1 70.8 -3.6 67.7 -13.6 46 49 A V T >> + 0 0 24 -2,-1.8 4,-1.7 1,-0.2 3,-0.6 0.791 64.3 61.9 -72.0 -29.0 -1.9 64.4 -14.2 47 50 A F H 3> S+ 0 0 178 -3,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.725 90.1 71.5 -70.8 -21.0 0.8 65.7 -16.7 48 51 A A H <4 S+ 0 0 52 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.846 117.9 11.0 -64.9 -37.2 2.3 68.0 -14.1 49 52 A W H X4 S+ 0 0 10 -3,-0.6 3,-1.9 -4,-0.4 -2,-0.2 0.637 107.0 82.7-113.5 -24.1 4.0 65.2 -12.0 50 53 A S H >X S+ 0 0 17 -4,-1.7 3,-1.9 1,-0.3 4,-0.6 0.787 82.7 63.5 -64.4 -30.3 3.7 62.0 -14.0 51 54 A T T 3< S+ 0 0 97 -4,-0.6 -1,-0.3 1,-0.3 253,-0.1 0.640 102.7 52.4 -67.3 -14.7 6.8 62.6 -16.1 52 55 A Q T <4 S+ 0 0 58 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.250 122.3 27.0 -98.2 9.8 8.9 62.5 -12.9 53 56 A S T <4 S- 0 0 5 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.515 107.0 -40.8-131.2 -87.8 7.4 59.1 -11.9 54 57 A T < - 0 0 1 -4,-0.6 2,-1.6 253,-0.1 -1,-0.2 -0.976 42.9-106.6-156.4 155.4 5.9 56.3 -14.1 55 58 A N > + 0 0 73 249,-0.5 3,-2.0 -2,-0.3 4,-0.3 -0.558 52.2 172.1 -84.1 69.4 3.8 55.5 -17.2 56 59 A W T >> + 0 0 11 -2,-1.6 4,-1.0 1,-0.3 3,-0.7 0.554 58.4 78.4 -71.5 -11.8 1.1 54.4 -14.7 57 60 A L H 3> S+ 0 0 56 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.767 86.0 67.0 -63.3 -23.7 -1.8 53.9 -17.2 58 61 A E H <> S+ 0 0 40 -3,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.880 94.8 56.0 -58.7 -39.3 0.1 50.6 -18.0 59 62 A F H <4>S+ 0 0 1 -3,-0.7 5,-2.3 -4,-0.3 3,-0.3 0.910 109.1 45.9 -59.6 -43.4 -0.9 49.5 -14.5 60 63 A V H ><5S+ 0 0 2 -4,-1.0 3,-1.3 1,-0.2 -2,-0.2 0.886 109.7 53.1 -66.7 -42.3 -4.6 50.1 -15.3 61 64 A R H 3<5S+ 0 0 136 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.675 109.5 52.0 -65.8 -19.4 -4.3 48.3 -18.7 62 65 A D T 3<5S- 0 0 67 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.335 131.2 -86.8-101.5 3.1 -2.9 45.3 -16.8 63 66 A G T < 5S+ 0 0 18 -3,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.575 83.9 124.2 106.8 11.4 -5.7 45.1 -14.2 64 67 A Y < - 0 0 0 -5,-2.3 -1,-0.3 -6,-0.1 2,-0.3 -0.784 52.3-134.4 -92.1 143.3 -4.9 47.4 -11.3 65 68 A A E - 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