==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-07 3BCN . COMPND 2 MOLECULE: ERVATAMIN-A; . SOURCE 2 ORGANISM_SCIENTIFIC: TABERNAEMONTANA DIVARICATA; . AUTHOR R.GHOSH,C.CHAKRABARTI,J.K.DATTAGUPTA,S.BISWAS . 418 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18060.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 37 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 1 3 1 0 0 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 0 0 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 . 8 4 0 2 5 0 0 0 0 0 0 0 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 0 0 0 2 0 0 0 0 0 0 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 1 A L 0 0 116 0, 0.0 2,-0.7 0, 0.0 120,-0.1 0.000 360.0 360.0 360.0-178.1 13.4 20.7 25.4 2 2 A P - 0 0 82 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.550 360.0-133.5 -67.7 114.9 16.7 19.0 25.0 3 3 A E S S+ 0 0 157 -2,-0.7 2,-0.4 1,-0.1 0, 0.0 0.771 90.1 22.3 -34.6 -42.4 16.9 18.4 21.3 4 4 A H S S+ 0 0 108 161,-0.1 2,-0.4 162,-0.1 161,-0.2 -0.997 70.9 176.1-136.5 127.8 18.0 14.8 21.9 5 5 A V E -A 164 0A 21 159,-0.8 159,-1.3 -2,-0.4 2,-0.4 -0.995 7.5-174.5-137.4 134.2 17.5 12.7 25.1 6 6 A D E -A 163 0A 41 -2,-0.4 4,-0.3 157,-0.2 3,-0.3 -0.975 11.7-173.0-130.9 118.0 18.3 9.1 25.9 7 7 A W S >S+ 0 0 24 155,-1.9 5,-1.4 -2,-0.4 6,-1.2 0.408 83.7 70.4 -86.4 0.6 17.3 7.4 29.1 8 8 A R T 5S+ 0 0 84 4,-0.2 3,-0.5 154,-0.2 -1,-0.2 0.804 99.5 44.9 -85.2 -31.9 19.4 4.3 28.2 9 9 A A T 5S+ 0 0 86 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.612 103.5 65.7 -86.0 -13.1 22.7 6.1 28.7 10 10 A K T 5S- 0 0 147 -4,-0.3 -1,-0.2 1,-0.0 -2,-0.2 0.630 113.8-113.5 -83.8 -10.3 21.5 7.6 31.9 11 11 A G T 5S+ 0 0 33 -3,-0.5 -3,-0.2 -4,-0.2 -2,-0.1 0.737 90.2 109.6 85.5 24.7 21.4 4.2 33.5 12 12 A A < + 0 0 0 -5,-1.4 2,-0.6 1,-0.1 -4,-0.2 0.674 61.0 73.0-102.0 -24.7 17.6 4.3 33.9 13 13 A V S S- 0 0 15 -6,-1.2 -2,-0.1 -5,-0.1 -1,-0.1 -0.847 73.4-141.5-104.1 122.6 16.8 1.7 31.3 14 14 A I - 0 0 21 -2,-0.6 3,-0.1 1,-0.2 -2,-0.1 -0.016 39.9 -73.9 -67.1 167.0 17.4 -2.0 31.9 15 15 A P - 0 0 98 0, 0.0 -1,-0.2 0, 0.0 162,-0.0 -0.307 65.9 -79.7 -65.0 160.9 18.7 -4.5 29.3 16 16 A L - 0 0 31 166,-0.2 161,-0.2 1,-0.1 158,-0.1 -0.138 49.1-160.2 -51.4 150.4 16.2 -5.6 26.6 17 17 A K - 0 0 41 156,-0.3 160,-0.2 159,-0.2 157,-0.1 0.945 10.5-133.2-105.3 -76.8 13.7 -8.4 27.6 18 18 A N - 0 0 74 158,-0.2 157,-0.2 155,-0.1 3,-0.1 0.596 3.2-159.7 109.3 102.2 11.6 -10.9 25.4 19 19 A Q - 0 0 4 155,-2.8 156,-0.1 1,-0.2 5,-0.1 0.692 38.5-150.0 -76.5 -20.5 8.0 -11.4 26.1 20 20 A G - 0 0 20 154,-0.4 2,-3.2 1,-0.2 4,-0.2 -0.119 49.9 -29.7 77.7-176.6 8.1 -14.8 24.3 21 21 A K S S+ 0 0 125 2,-0.1 2,-0.4 -3,-0.1 -1,-0.2 -0.062 113.4 105.3 -67.6 44.1 5.4 -16.5 22.3 22 22 A a S S- 0 0 8 -2,-3.2 2,-2.8 -3,-0.1 42,-0.1 -0.992 78.2-126.9-132.2 130.0 3.0 -14.8 24.7 23 23 A G B +i 64 0B 27 40,-2.1 42,-1.3 -2,-0.4 3,-0.2 -0.289 69.3 121.4 -71.7 62.1 0.7 -11.8 24.2 24 24 A S >> + 0 0 0 -2,-2.8 4,-2.1 -4,-0.2 3,-1.6 -0.001 19.3 121.7-115.2 25.7 2.0 -9.9 27.1 25 25 A C H 3> S+ 0 0 16 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.889 73.6 62.2 -51.5 -43.1 3.2 -6.7 25.4 26 26 A W H 3> S+ 0 0 4 -3,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.716 108.3 41.0 -57.3 -27.1 0.8 -4.9 27.7 27 27 A A H <> S+ 0 0 0 -3,-1.6 4,-1.5 35,-0.1 5,-0.2 0.917 112.4 50.5 -88.3 -54.2 2.7 -6.0 30.8 28 28 A F H X S+ 0 0 8 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.900 115.8 43.4 -47.7 -51.0 6.3 -5.7 29.6 29 29 A S H X S+ 0 0 3 -4,-2.3 4,-1.0 1,-0.2 3,-0.3 0.963 114.0 46.0 -62.6 -59.1 5.8 -2.1 28.4 30 30 A T H X S+ 0 0 0 -4,-0.8 4,-0.6 -5,-0.3 -1,-0.2 0.671 116.2 50.9 -60.5 -16.4 3.8 -0.7 31.4 31 31 A V H X S+ 0 0 1 -4,-1.5 4,-0.5 2,-0.2 -1,-0.2 0.819 102.3 54.3 -92.5 -34.7 6.3 -2.4 33.7 32 32 A T H X S+ 0 0 6 -4,-1.8 4,-1.2 -3,-0.3 -2,-0.2 0.633 105.3 58.3 -74.0 -14.1 9.5 -1.1 32.2 33 33 A T H X S+ 0 0 1 -4,-1.0 4,-1.3 2,-0.2 -1,-0.2 0.872 104.3 48.2 -80.3 -39.7 8.1 2.4 32.6 34 34 A V H X S+ 0 0 1 -4,-0.6 4,-0.7 1,-0.2 -2,-0.2 0.625 108.3 60.2 -72.8 -12.5 7.6 1.9 36.4 35 35 A E H < S+ 0 0 0 -4,-0.5 4,-0.4 2,-0.2 11,-0.3 0.883 107.9 40.0 -80.8 -42.6 11.2 0.6 36.3 36 36 A S H < S+ 0 0 0 -4,-1.2 -2,-0.2 2,-0.2 -1,-0.1 0.665 110.6 56.3 -83.4 -18.7 12.8 3.8 35.0 37 37 A I H X S+ 0 0 2 -4,-1.3 4,-1.2 1,-0.2 5,-0.4 0.840 108.6 49.2 -78.9 -31.8 10.6 6.2 37.1 38 38 A N T <>S+ 0 0 11 -4,-0.7 6,-1.1 1,-0.3 2,-0.8 0.680 106.7 59.0 -76.9 -18.2 11.9 4.4 40.1 39 39 A Q T 45S+ 0 0 37 -4,-0.4 -1,-0.3 4,-0.2 6,-0.1 -0.721 108.4 43.7-108.7 75.2 15.4 4.8 38.7 40 40 A I T 45S+ 0 0 57 -2,-0.8 -2,-0.2 -3,-0.2 -1,-0.1 0.049 121.2 29.9-178.8 -45.5 15.2 8.6 38.6 41 41 A R T <5S+ 0 0 114 -4,-1.2 -3,-0.1 3,-0.1 -2,-0.1 0.826 133.7 30.6 -96.5 -46.5 13.6 9.7 41.9 42 42 A T T 5S- 0 0 62 -4,-0.5 -3,-0.2 -5,-0.4 -4,-0.1 0.843 95.6-134.7 -81.8 -39.1 14.9 6.9 44.1 43 43 A G < + 0 0 45 -5,-0.7 2,-0.4 1,-0.3 -4,-0.2 0.482 64.8 120.1 96.2 2.1 18.2 6.2 42.2 44 44 A N - 0 0 112 -6,-1.1 2,-0.8 -9,-0.0 -1,-0.3 -0.864 50.2-154.8-103.5 132.2 17.7 2.4 42.2 45 45 A L + 0 0 70 -2,-0.4 2,-0.3 -3,-0.1 -9,-0.1 -0.827 26.3 165.0-110.6 95.9 17.5 0.5 38.9 46 46 A I - 0 0 52 -2,-0.8 2,-0.8 -11,-0.3 -32,-0.1 -0.772 37.1-130.5-111.5 153.6 15.6 -2.8 39.5 47 47 A S - 0 0 27 -2,-0.3 37,-3.8 -33,-0.0 38,-0.4 -0.881 32.1-159.0-103.3 100.1 14.1 -5.3 37.0 48 48 A L B -J 83 0C 1 -2,-0.8 2,-0.5 35,-0.3 35,-0.3 -0.184 24.5 -87.2 -75.8 170.4 10.5 -5.9 38.2 49 49 A S - 0 0 0 33,-3.9 4,-0.3 1,-0.1 33,-0.2 -0.723 26.3-176.5 -92.5 123.4 8.3 -8.9 37.3 50 50 A E S > S+ 0 0 2 -2,-0.5 4,-1.2 1,-0.2 -1,-0.1 0.561 89.5 63.1 -82.1 -13.0 6.1 -9.0 34.2 51 51 A Q H > S+ 0 0 6 36,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.779 90.8 59.4 -83.7 -33.3 4.9 -12.4 35.5 52 52 A Q H > S+ 0 0 7 35,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.768 109.3 50.5 -65.4 -21.8 3.4 -11.1 38.7 53 53 A L H > S+ 0 0 0 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.885 107.7 47.3 -81.3 -46.0 1.2 -9.1 36.2 54 54 A V H < S+ 0 0 2 -4,-1.2 8,-0.3 1,-0.2 40,-0.2 0.813 119.7 43.0 -66.3 -28.0 0.2 -12.0 34.0 55 55 A D H < S+ 0 0 24 -4,-1.9 -1,-0.2 38,-0.2 -2,-0.2 0.616 127.2 25.8 -92.6 -15.1 -0.7 -13.9 37.1 56 56 A b H < S+ 0 0 20 -4,-0.6 2,-1.9 -3,-0.2 3,-0.3 0.640 93.1 84.4-124.5 -21.0 -2.4 -11.2 39.1 57 57 A S >< + 0 0 5 -4,-2.4 3,-3.9 1,-0.2 5,-0.2 -0.300 50.6 164.8 -82.0 53.3 -3.9 -8.6 36.8 58 58 A K T 3 + 0 0 187 -2,-1.9 -1,-0.2 1,-0.3 -5,-0.0 0.764 65.6 73.4 -37.7 -36.1 -7.0 -10.8 36.4 59 59 A K T 3 S+ 0 0 148 -3,-0.3 -1,-0.3 11,-0.1 -2,-0.1 0.843 103.7 45.9 -51.2 -34.1 -8.7 -7.7 35.0 60 60 A N S < S- 0 0 5 -3,-3.9 6,-0.2 -7,-0.2 -6,-0.0 0.142 96.0-105.6 -91.3-153.0 -6.5 -8.3 32.0 61 61 A H > - 0 0 96 4,-1.0 3,-3.5 1,-0.3 -3,-0.1 -0.344 27.7-138.9-144.7 62.2 -5.7 -11.5 30.0 62 62 A G T 3 S+ 0 0 2 -8,-0.3 -1,-0.3 1,-0.3 3,-0.3 0.168 89.1 3.8 24.0-103.5 -2.3 -12.9 30.7 63 63 A a T 3 S+ 0 0 35 1,-0.2 -40,-2.1 -9,-0.1 -1,-0.3 0.414 128.3 58.5 -88.5 -0.2 -1.0 -14.0 27.3 64 64 A K B < S-i 23 0B 177 -3,-3.5 -1,-0.2 1,-0.3 -40,-0.1 -0.491 110.3 -26.5-131.2 68.9 -3.8 -12.9 25.1 65 65 A G + 0 0 32 -42,-1.3 -4,-1.0 -3,-0.3 -1,-0.3 -0.231 54.3 175.1 114.2 155.9 -4.5 -9.2 25.4 66 66 A G - 0 0 26 -6,-0.2 2,-0.3 -2,-0.1 -41,-0.0 -0.883 15.8-141.1 173.1 156.6 -4.1 -6.3 27.7 67 67 A Y - 0 0 122 -2,-0.3 3,-0.4 1,-0.1 4,-0.2 -0.868 19.7-130.1-129.6 164.2 -4.5 -2.5 28.2 68 68 A F S >> S+ 0 0 8 -2,-0.3 2,-2.0 1,-0.2 4,-1.8 0.886 100.6 66.4 -81.2 -41.7 -2.5 0.2 29.9 69 69 A D T 34 S+ 0 0 66 1,-0.3 -1,-0.2 2,-0.2 39,-0.0 -0.194 111.5 37.4 -74.6 45.1 -5.4 1.8 31.9 70 70 A R T 34 S+ 0 0 80 -2,-2.0 -1,-0.3 -3,-0.4 4,-0.2 0.264 107.2 58.8-169.6 -9.7 -5.6 -1.4 33.9 71 71 A A T <> S+ 0 0 0 -3,-1.5 4,-1.6 -4,-0.2 -2,-0.2 0.720 109.5 47.9 -96.5 -35.3 -2.1 -2.7 34.4 72 72 A Y H X S+ 0 0 0 -4,-1.8 4,-1.2 2,-0.2 3,-0.3 0.981 109.5 49.3 -68.0 -57.6 -1.2 0.6 36.1 73 73 A Q H > S+ 0 0 108 -5,-0.3 4,-2.7 1,-0.2 3,-0.3 0.836 107.6 58.1 -52.0 -36.1 -4.2 0.7 38.5 74 74 A Y H > S+ 0 0 42 1,-0.2 4,-1.3 -4,-0.2 6,-0.3 0.971 105.5 48.4 -56.5 -55.3 -3.4 -2.9 39.4 75 75 A I H < S+ 0 0 1 -4,-1.6 5,-0.2 -3,-0.3 30,-0.2 0.670 117.7 41.1 -59.1 -23.9 0.2 -1.9 40.5 76 76 A I H >< S+ 0 0 19 -4,-1.2 3,-1.5 -3,-0.3 -1,-0.2 0.886 112.0 50.4 -91.7 -50.4 -1.0 1.0 42.6 77 77 A A H 3< S+ 0 0 91 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.704 111.7 53.6 -62.9 -17.5 -4.1 -0.5 44.2 78 78 A N T 3< S- 0 0 51 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.455 114.3-109.8 -98.6 -0.8 -2.0 -3.4 45.3 79 79 A G S < S- 0 0 23 -3,-1.5 2,-0.3 26,-0.1 -3,-0.1 0.328 74.8 -51.0 92.9 -13.4 0.8 -1.7 47.0 80 80 A G - 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0 0 28 -40,-0.2 -32,-0.1 1,-0.1 -1,-0.0 -0.945 50.4 -27.2-179.2-162.8 -0.9 -19.1 36.3 95 95 A P - 0 0 116 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.031 61.7-113.7 -61.7 174.3 -1.8 -18.7 40.0 96 96 A b - 0 0 70 -40,-0.1 -44,-0.1 -42,-0.0 -40,-0.0 -0.861 36.8-151.0-121.9 100.8 -1.0 -15.4 41.8 97 97 A R - 0 0 169 -2,-0.6 2,-1.1 1,-0.1 -10,-0.0 0.334 28.8 -89.6 -59.0-178.9 1.7 -15.8 44.5 98 98 A A + 0 0 92 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.576 63.8 165.3 -94.1 64.9 2.6 -14.1 47.8 99 99 A A - 0 0 24 -2,-1.1 2,-0.1 1,-0.1 -17,-0.0 -0.416 31.4-117.9 -83.7 161.2 5.0 -11.6 46.3 100 100 A K - 0 0 131 -2,-0.1 2,-0.8 -17,-0.1 3,-0.2 -0.407 19.0-113.7 -94.2 172.4 6.4 -8.5 48.0 101 101 A K + 0 0 124 1,-0.2 -19,-0.2 -2,-0.1 3,-0.1 -0.793 43.7 158.2-111.6 86.8 6.0 -4.9 47.1 102 102 A V + 0 0 68 -21,-1.6 2,-0.3 -2,-0.8 -20,-0.2 0.745 68.1 9.0 -78.6 -29.4 9.4 -3.7 46.1 103 103 A V B +K 81 0D 10 -22,-1.4 -22,-1.7 -3,-0.2 2,-0.3 -0.928 64.5 156.9-147.3 169.2 8.3 -0.7 44.1 104 104 A R - 0 0 96 -2,-0.3 2,-0.3 -24,-0.2 -28,-0.1 -0.970 21.9-131.7-177.9 177.4 5.2 1.3 43.3 105 105 A I - 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