==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-SEP-09 3JR8 . COMPND 2 MOLECULE: PHOSPHOLIPASE A2 BOTHROPSTOXIN-2; . SOURCE 2 ORGANISM_SCIENTIFIC: BOTHROPS JARARACUSSU; . AUTHOR R.J.BORGES,J.I.DOS SANTOS,M.R.M.FONTES . 244 2 14 14 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 8 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.5 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 1 0 0 0 0 0 0 0 2 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 D >> 0 0 19 0, 0.0 4,-2.5 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 177.3 -13.8 2.9 2.1 2 2 A L H 3> + 0 0 105 58,-2.0 4,-2.7 1,-0.2 5,-0.1 0.837 360.0 57.8 -58.5 -35.0 -10.0 2.1 1.7 3 3 A W H 3> S+ 0 0 144 57,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.862 108.6 46.4 -65.5 -35.8 -9.2 5.6 0.5 4 4 A Q H <> S+ 0 0 11 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.929 110.1 52.7 -71.5 -41.7 -10.7 7.0 3.7 5 5 A F H X S+ 0 0 30 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.896 108.6 52.1 -53.7 -45.8 -8.8 4.5 5.7 6 6 A G H X S+ 0 0 17 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.900 108.4 49.1 -52.0 -51.3 -5.7 5.7 3.9 7 7 A Q H X S+ 0 0 61 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.849 110.3 51.8 -63.4 -33.4 -6.3 9.3 4.8 8 8 A M H X S+ 0 0 4 -4,-2.0 4,-2.2 2,-0.2 5,-0.3 0.918 108.8 50.4 -68.3 -41.0 -6.9 8.4 8.5 9 9 A I H X S+ 0 0 3 -4,-2.3 4,-2.7 1,-0.2 6,-0.5 0.954 112.3 47.5 -62.3 -49.6 -3.7 6.5 8.6 10 10 A L H X S+ 0 0 15 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.929 112.8 48.3 -57.5 -44.7 -1.9 9.5 7.2 11 11 A K H < S+ 0 0 43 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.827 118.1 39.4 -67.7 -31.7 -3.6 12.0 9.5 12 12 A E H < S+ 0 0 20 -4,-2.2 -1,-0.2 -3,-0.2 -2,-0.2 0.839 128.3 29.0 -85.9 -37.2 -2.8 10.0 12.7 13 13 A T H < S- 0 0 0 -4,-2.7 -2,-0.2 2,-0.3 -3,-0.2 0.618 89.6-132.4 -99.8 -12.9 0.7 8.7 11.9 14 14 A G S < S+ 0 0 4 -4,-2.2 2,-0.3 -5,-0.4 -4,-0.2 0.651 78.5 104.9 57.9 13.3 2.0 11.5 9.6 15 16 A K S S- 0 0 27 -6,-0.5 -2,-0.3 -5,-0.1 -1,-0.2 -0.961 75.4-119.1-118.5 146.8 3.1 8.6 7.4 16 17 A L > - 0 0 104 -2,-0.3 4,-0.7 2,-0.2 5,-0.5 -0.561 29.0-115.6 -72.8 146.9 1.5 7.5 4.1 17 18 A P H >>S+ 0 0 32 0, 0.0 4,-2.9 0, 0.0 5,-2.1 0.880 87.3 93.3 -50.6 -46.1 0.2 3.9 4.1 18 19 A F H 45S- 0 0 148 1,-0.3 -2,-0.2 2,-0.2 0, 0.0 -0.842 103.4 -10.1 -94.8 135.5 2.7 2.8 1.4 19 20 A P H >5S+ 0 0 36 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 -0.966 131.6 60.5 -94.0 2.0 5.3 1.7 2.1 20 21 A Y H <5S+ 0 0 74 -4,-0.7 -2,-0.2 2,-0.1 -4,-0.0 0.903 124.7 11.0 -66.4 -45.0 5.2 2.3 5.8 21 22 A Y T ><5S+ 0 0 7 -4,-2.9 3,-1.9 -5,-0.5 -3,-0.2 0.873 122.0 58.8 -97.2 -46.1 2.1 0.3 6.6 22 23 A T T 34> -A 108 0A 0 -3,-1.9 5,-1.8 84,-0.2 4,-0.5 -0.510 68.7 -53.8 -74.7 120.2 5.2 -3.9 7.3 25 26 A G T 45S- 0 0 2 82,-3.1 85,-0.1 -2,-0.5 90,-0.1 -0.181 90.1 -39.5 73.0-143.3 6.0 -7.2 8.9 26 27 A a T 45S+ 0 0 0 9,-0.2 8,-1.5 3,-0.1 -1,-0.2 0.516 130.9 28.1-111.1 -12.0 4.2 -10.5 8.6 27 28 A Y T 4>S+ 0 0 30 -3,-0.4 5,-1.4 6,-0.2 3,-0.3 0.727 122.4 41.3-113.9 -53.4 0.5 -9.5 8.7 28 29 A b T ><5S+ 0 0 21 -4,-0.5 3,-0.6 1,-0.2 -3,-0.2 0.952 128.1 33.1 -56.8 -49.5 0.2 -6.0 7.3 29 30 A G T 3 5S- 0 0 80 -6,-0.3 3,-1.5 -3,-0.3 -1,-0.2 -0.060 113.1-105.9-125.3 26.6 2.1 -10.3 3.8 31 32 A G T < 5S- 0 0 71 -3,-0.6 -3,-0.2 -9,-0.3 -2,-0.1 0.665 75.2 -54.7 64.3 17.1 -1.7 -10.0 3.2 32 33 A G T 3 S- 0 0 36 1,-0.1 4,-2.1 0, 0.0 5,-0.1 -0.831 86.9 -75.1-158.6-169.5 5.0 -6.7 16.8 39 40 A A H > S+ 0 0 40 -2,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.972 125.2 50.3 -73.8 -53.6 2.2 -4.2 17.9 40 41 A T H > S+ 0 0 0 59,-0.3 4,-0.8 1,-0.2 3,-0.4 0.943 112.8 51.9 -39.6 -50.8 2.1 -2.1 14.7 41 42 A D H >> S+ 0 0 0 1,-0.3 4,-0.9 2,-0.2 3,-0.7 0.904 106.5 50.5 -61.3 -43.0 1.8 -5.4 12.9 42 43 A R H 3X S+ 0 0 21 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.818 95.3 72.8 -63.5 -28.5 -1.1 -6.6 15.1 43 44 A c H 3X S+ 0 0 1 -4,-2.2 4,-2.1 -3,-0.4 -1,-0.2 0.882 98.7 48.0 -55.5 -35.7 -3.0 -3.4 14.5 44 45 A b H < S+ 0 0 50 -4,-2.7 3,-0.7 1,-0.2 4,-0.4 0.929 111.4 48.9 -63.4 -43.4 -13.1 -5.6 13.0 51 52 A Y H >< S+ 0 0 34 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.895 106.0 58.2 -57.8 -41.5 -13.9 -5.8 9.2 52 53 A G H 3< S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.759 97.7 60.1 -61.1 -25.5 -14.8 -9.6 9.7 53 54 A K T << S+ 0 0 75 -4,-1.1 2,-1.2 -3,-0.7 -1,-0.3 0.629 88.4 78.1 -78.1 -11.9 -17.5 -8.8 12.2 54 55 A L X + 0 0 17 -3,-1.5 3,-1.7 -4,-0.4 -1,-0.2 -0.498 52.1 156.0-101.5 66.3 -19.3 -6.7 9.7 55 56 A T T 3 S+ 0 0 123 -2,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.822 74.2 49.1 -60.1 -33.6 -20.9 -9.5 7.7 56 59 A N T 3 S+ 0 0 127 -3,-0.2 -1,-0.3 2,-0.0 2,-0.2 0.269 104.5 77.1 -90.9 10.2 -23.7 -7.3 6.4 57 61 A f < - 0 0 17 -3,-1.7 3,-0.1 -6,-0.2 -3,-0.0 -0.732 68.1-138.6-119.6 167.5 -21.3 -4.5 5.2 58 67 A K >> + 0 0 154 -2,-0.2 4,-2.4 1,-0.1 3,-0.9 -0.767 29.0 173.7-119.3 83.2 -18.9 -3.6 2.4 59 68 A P T 34 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 -8,-0.0 0.753 71.2 54.8 -74.6 -20.3 -16.2 -2.0 4.4 60 69 A K T 34 S+ 0 0 44 -59,-0.2 -58,-2.0 1,-0.1 -57,-0.3 0.769 122.5 23.1 -78.4 -24.5 -13.7 -1.6 1.5 61 70 A T T <4 S+ 0 0 103 -3,-0.9 2,-0.4 -60,-0.2 -1,-0.1 0.570 93.1 102.7-123.3 -14.6 -16.0 0.3 -0.8 62 71 A D < - 0 0 44 -4,-2.4 2,-0.5 1,-0.0 -5,-0.0 -0.636 62.2-143.5 -79.9 133.1 -18.6 1.9 1.5 63 72 A R - 0 0 140 -2,-0.4 19,-0.1 -62,-0.0 2,-0.1 -0.834 20.7-173.9-100.8 121.5 -17.9 5.6 2.0 64 73 A Y - 0 0 12 -2,-0.5 2,-0.4 18,-0.1 14,-0.1 -0.284 24.7-106.6-100.9-173.2 -18.6 7.0 5.4 65 74 A S + 0 0 69 12,-0.3 11,-3.1 11,-0.2 2,-0.3 -0.991 42.4 158.0-118.4 127.8 -18.6 10.6 6.9 66 75 A Y E -B 75 0B 51 -2,-0.4 2,-0.3 9,-0.3 9,-0.2 -0.974 25.3-149.2-142.4 159.4 -15.9 11.7 9.3 67 76 A S E +B 74 0B 59 7,-2.5 7,-3.4 -2,-0.3 -2,-0.0 -0.928 16.4 173.8-122.3 143.9 -14.4 15.0 10.5 68 77 A R > + 0 0 23 -2,-0.3 3,-1.5 5,-0.2 5,-0.1 -0.014 39.2 129.5-133.8 23.4 -10.7 15.6 11.7 69 78 A E T 3 S+ 0 0 47 1,-0.3 4,-0.1 2,-0.1 157,-0.1 0.886 74.5 35.5 -46.5 -52.1 -11.1 19.3 12.0 70 79 A N T 3 S- 0 0 74 2,-0.4 -1,-0.3 154,-0.1 3,-0.1 -0.103 124.7 -84.3-104.0 32.1 -9.6 19.7 15.6 71 80 A G S < S+ 0 0 19 -3,-1.5 2,-0.4 1,-0.2 -2,-0.1 0.298 105.2 93.8 86.7 -9.8 -6.9 17.0 15.6 72 81 A V S S- 0 0 82 151,-0.1 2,-0.5 2,-0.0 -2,-0.4 -0.960 77.7-121.8-121.1 133.8 -9.3 14.2 16.5 73 82 A I - 0 0 6 -2,-0.4 2,-0.6 -5,-0.1 -5,-0.2 -0.622 30.3-170.3 -71.5 118.5 -11.1 11.8 14.2 74 83 A I E -B 67 0B 101 -7,-3.4 -7,-2.5 -2,-0.5 2,-0.3 -0.960 15.7-140.4-114.5 114.9 -14.8 12.2 14.8 75 84 A g E -B 66 0B 29 -2,-0.6 -9,-0.3 -9,-0.2 8,-0.1 -0.601 28.4-161.6 -77.4 129.6 -17.0 9.6 13.0 76 85 A G - 0 0 30 -11,-3.1 -11,-0.2 -2,-0.3 -1,-0.1 -0.000 25.8 -49.9-100.4-157.3 -20.1 11.3 11.7 77 86 A E S S+ 0 0 77 -13,-0.1 2,-0.3 5,-0.0 -12,-0.3 -0.334 71.6 105.5 -78.3 158.7 -23.6 10.4 10.5 78 87 A G S S- 0 0 34 -14,-0.1 -14,-0.1 -2,-0.1 0, 0.0 -0.934 72.2 -37.2 158.0-170.4 -24.4 7.7 8.0 79 88 A T > - 0 0 62 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.228 61.3-104.2 -71.5 165.7 -25.8 4.2 8.0 80 90 A P H > S+ 0 0 97 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.906 125.1 50.8 -60.0 -36.0 -25.1 1.8 10.8 81 91 A f H > S+ 0 0 21 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.964 109.4 50.1 -60.2 -48.3 -22.6 -0.0 8.5 82 92 A E H > S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.884 111.6 48.2 -59.4 -43.4 -20.9 3.3 7.6 83 93 A K H X S+ 0 0 93 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.911 113.3 47.2 -59.9 -43.8 -20.5 4.2 11.2 84 94 A Q H X S+ 0 0 89 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.870 111.8 49.5 -73.9 -36.1 -19.1 0.8 12.1 85 95 A I H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.2 0.951 110.0 52.1 -63.1 -52.5 -16.7 0.8 9.2 86 96 A g H X S+ 0 0 1 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.887 109.0 50.8 -47.2 -43.6 -15.5 4.3 10.2 87 97 A E H X S+ 0 0 95 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.893 108.7 51.0 -69.7 -36.2 -14.9 3.1 13.8 88 98 A e H X S+ 0 0 3 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.957 114.5 44.1 -60.8 -50.0 -12.8 0.1 12.5 89 99 A D H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.895 113.3 49.6 -64.6 -41.1 -10.7 2.5 10.4 90 100 A K H X S+ 0 0 58 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.947 109.7 52.5 -59.6 -45.3 -10.3 5.1 13.2 91 101 A A H X S+ 0 0 59 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.857 110.3 46.9 -68.2 -30.2 -9.3 2.4 15.7 92 102 A A H X S+ 0 0 6 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.927 111.2 49.3 -75.3 -47.3 -6.6 1.1 13.4 93 103 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.934 112.6 49.7 -58.4 -40.4 -5.1 4.5 12.5 94 104 A V H X S+ 0 0 25 -4,-2.8 4,-3.1 -5,-0.2 5,-0.2 0.921 109.5 52.6 -61.1 -41.8 -5.0 5.3 16.3 95 105 A c H X S+ 0 0 35 -4,-1.9 4,-1.5 -5,-0.2 -2,-0.2 0.907 107.3 50.7 -61.2 -45.4 -3.3 1.9 17.0 96 106 A F H < S+ 0 0 5 -4,-2.5 3,-0.4 2,-0.2 -1,-0.2 0.957 113.9 45.2 -58.2 -51.3 -0.6 2.7 14.4 97 107 A R H >< S+ 0 0 104 -4,-2.2 3,-2.0 1,-0.2 4,-0.3 0.949 109.9 53.1 -55.9 -51.8 -0.0 6.1 16.1 98 108 A E H 3< S+ 0 0 129 -4,-3.1 3,-0.3 1,-0.3 -1,-0.2 0.808 113.4 47.2 -57.9 -24.6 0.0 4.8 19.7 99 109 A N T >< S+ 0 0 44 -4,-1.5 3,-0.8 -3,-0.4 4,-0.5 0.242 73.6 106.5-107.7 14.2 2.6 2.3 18.5 100 110 A L G X S+ 0 0 28 -3,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.884 73.3 67.7 -51.5 -40.5 5.1 4.6 16.6 101 111 A R G 3 S+ 0 0 212 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.851 107.2 36.3 -51.3 -39.9 7.5 4.2 19.5 102 112 A T G < S+ 0 0 86 -3,-0.8 -1,-0.3 2,-0.1 -2,-0.2 0.433 87.1 131.1 -95.4 5.6 8.1 0.5 18.8 103 113 A Y < - 0 0 39 -3,-1.3 2,-0.5 -4,-0.5 3,-0.1 -0.356 42.2-159.2 -58.9 125.8 7.9 1.0 14.9 104 114 A K > - 0 0 31 1,-0.1 3,-1.1 -2,-0.1 4,-0.3 -0.945 18.1-152.6-113.6 125.8 11.0 -0.7 13.3 105 115 A K G > S+ 0 0 71 -2,-0.5 3,-1.3 1,-0.2 -1,-0.1 0.790 93.6 68.6 -65.3 -26.6 12.1 0.3 9.8 106 116 A R G 3 S+ 0 0 214 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.730 87.3 63.3 -63.3 -24.9 13.5 -3.3 9.4 107 117 A Y G X S+ 0 0 68 -3,-1.1 -82,-3.1 3,-0.1 3,-1.6 0.610 77.4 107.2 -80.9 -9.9 10.1 -4.8 9.3 108 118 A M B < S-A 24 0A 54 -3,-1.3 -84,-0.2 1,-0.3 -88,-0.1 -0.537 98.8 -0.3 -66.4 127.1 9.3 -2.9 6.1 109 119 A A T 3 S- 0 0 75 -86,-1.8 -1,-0.3 -2,-0.2 -85,-0.1 0.813 93.9-171.1 61.8 32.6 9.3 -5.4 3.2 110 120 A Y < - 0 0 44 -3,-1.6 2,-0.3 -87,-0.8 -1,-0.2 -0.304 33.3-100.1 -56.9 133.9 10.2 -8.1 5.7 111 121 A P > - 0 0 72 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.442 26.2-144.5 -65.0 120.7 11.1 -11.3 4.0 112 122 A D G > S+ 0 0 39 -2,-0.3 3,-1.2 1,-0.3 -2,-0.1 0.661 90.6 77.1 -57.6 -24.7 8.0 -13.6 4.1 113 124 A V G 3 S+ 0 0 126 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.801 93.7 49.5 -56.8 -34.0 10.2 -16.7 4.5 114 125 A L G < S+ 0 0 98 -3,-1.8 -1,-0.3 2,-0.1 2,-0.2 0.559 88.1 109.9 -88.1 -7.7 10.8 -15.8 8.2 115 126 A a < - 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