==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-JAN-07 2OQD . COMPND 2 MOLECULE: PHOSPHOLIPASE A2; . SOURCE 2 ORGANISM_SCIENTIFIC: BOTHROPS JARARACUSSU; . AUTHOR L.C.CORREA,D.P.MARCHI-SALVADOR,A.C.O.CINTRA,A.M.SOARES, . 244 2 14 14 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12526.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 65.2 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 . 10 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.8 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 40 0, 0.0 4,-2.1 0, 0.0 60,-0.2 0.000 360.0 360.0 360.0 177.5 -13.5 3.1 2.4 2 2 A L H > + 0 0 78 58,-2.1 4,-2.3 2,-0.2 5,-0.1 0.854 360.0 61.5 -63.5 -29.6 -9.7 2.1 2.0 3 3 A W H > S+ 0 0 167 57,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.978 108.9 41.0 -60.0 -49.4 -9.0 5.5 0.7 4 4 A Q H > S+ 0 0 12 1,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.828 111.2 55.2 -66.5 -37.0 -10.2 7.1 4.0 5 5 A F H X S+ 0 0 26 -4,-2.1 4,-2.6 2,-0.2 -1,-0.3 0.908 110.4 50.2 -59.3 -36.8 -8.5 4.4 6.0 6 6 A G H X S+ 0 0 14 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.926 108.2 48.0 -67.1 -50.2 -5.5 5.6 4.1 7 7 A Q H X S+ 0 0 44 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.920 112.3 52.4 -56.8 -44.3 -5.9 9.3 4.8 8 8 A M H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.3 0.944 106.3 51.9 -57.8 -50.2 -6.4 8.3 8.5 9 9 A I H X S+ 0 0 6 -4,-2.6 4,-3.3 1,-0.2 6,-0.5 0.943 114.9 43.3 -45.2 -54.7 -3.2 6.3 8.6 10 10 A L H X S+ 0 0 29 -4,-2.2 4,-2.7 3,-0.2 -2,-0.2 0.903 113.8 50.1 -60.4 -48.0 -1.3 9.4 7.1 11 11 A K H < S+ 0 0 30 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.880 120.3 36.2 -59.2 -35.5 -3.1 11.9 9.4 12 12 A E H < S+ 0 0 6 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.810 131.2 26.3 -92.9 -36.5 -2.4 9.9 12.4 13 13 A T H < S- 0 0 2 -4,-3.3 -3,-0.2 2,-0.3 -2,-0.2 0.710 88.6-130.3-102.8 -19.2 1.0 8.6 11.7 14 14 A G S < S+ 0 0 9 -4,-2.7 2,-0.4 -5,-0.4 -4,-0.2 0.566 79.1 106.9 73.8 8.3 2.5 11.1 9.2 15 16 A K S S- 0 0 15 -6,-0.5 -1,-0.3 119,-0.1 -2,-0.3 -0.957 73.2-127.8-126.1 134.4 3.3 8.1 7.1 16 17 A L - 0 0 107 -2,-0.4 4,-0.5 2,-0.2 5,-0.4 -0.548 29.3-114.9 -74.3 145.5 1.5 7.3 4.0 17 18 A P S >>S+ 0 0 25 0, 0.0 4,-3.9 0, 0.0 5,-2.3 0.927 88.1 92.8 -50.6 -53.0 0.3 3.6 4.0 18 19 A F T 45S- 0 0 146 1,-0.2 -2,-0.2 2,-0.2 2,-0.0 -0.799 105.8 -8.5 -88.8 127.7 2.6 2.6 1.1 19 20 A P T >5S+ 0 0 40 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 -0.956 131.1 59.7 -96.3 -6.1 5.2 1.6 1.8 20 21 A Y T 45S+ 0 0 71 -4,-0.5 -2,-0.2 1,-0.2 87,-0.1 0.786 126.6 9.0 -49.9 -35.3 5.3 2.2 5.7 21 22 A Y T ><5S+ 0 0 5 -4,-3.9 3,-1.6 -5,-0.4 -3,-0.2 0.781 122.0 59.4-116.9 -41.5 2.3 0.1 6.5 22 23 A T T 34> -A 108 0A 0 -3,-1.6 5,-3.0 84,-0.2 4,-0.8 -0.548 67.1 -51.6 -84.2 126.0 5.1 -4.0 7.0 25 26 A G T 345S- 0 0 1 82,-3.3 85,-0.3 -2,-0.4 90,-0.1 -0.147 92.2 -42.6 64.3-146.8 5.9 -7.1 8.8 26 27 A a T 345S+ 0 0 2 9,-0.2 8,-2.1 3,-0.1 -1,-0.2 0.482 131.7 27.5-106.8 -9.7 4.0 -10.3 8.5 27 28 A Y T <4>S+ 0 0 24 -3,-0.6 5,-2.1 6,-0.2 3,-0.2 0.701 122.2 40.1-120.6 -48.7 0.5 -9.2 8.6 28 29 A b T ><5S+ 0 0 20 -4,-0.8 3,-0.7 1,-0.2 -3,-0.2 0.974 127.8 34.8 -65.3 -50.0 0.1 -5.7 7.3 29 30 A G T 3 5S- 0 0 61 -6,-0.3 3,-1.8 -3,-0.2 -1,-0.2 -0.134 115.2 -95.6-139.4 34.0 1.9 -9.9 3.7 31 32 A G T < 5S- 0 0 70 -3,-0.7 -3,-0.2 1,-0.3 -2,-0.1 0.783 76.6 -64.1 62.8 26.9 -1.9 -10.1 3.3 32 33 A G T 3 S- 0 0 27 1,-0.1 4,-2.8 0, 0.0 -1,-0.3 -0.924 89.7 -60.1-164.3-172.3 4.9 -6.4 16.7 39 40 A A H > S+ 0 0 35 -2,-0.3 4,-2.1 2,-0.2 3,-0.4 0.938 128.3 50.2 -49.5 -61.7 2.4 -3.8 17.7 40 41 A T H >> S+ 0 0 0 59,-0.3 4,-0.9 1,-0.3 3,-0.5 0.913 113.1 47.7 -45.4 -51.0 2.3 -2.1 14.4 41 42 A D H >> S+ 0 0 0 1,-0.2 4,-1.1 2,-0.2 3,-0.5 0.865 108.8 54.2 -57.1 -44.5 1.8 -5.4 12.6 42 43 A R H 3X S+ 0 0 106 -4,-2.8 4,-2.8 -3,-0.4 5,-0.3 0.791 94.6 68.6 -61.2 -30.8 -1.0 -6.4 15.1 43 44 A c H < S+ 0 0 17 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.880 106.7 66.8 -64.9 -40.8 -13.9 -5.4 9.4 52 53 A G H 3< S+ 0 0 47 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.852 99.0 51.6 -44.7 -38.7 -14.5 -9.1 10.0 53 54 A K T 3< S+ 0 0 160 -4,-1.4 2,-1.0 -3,-0.5 3,-0.3 0.614 92.2 74.6 -76.0 -17.6 -17.3 -8.2 12.3 54 55 A L X + 0 0 26 -3,-1.7 3,-2.1 -4,-0.4 -1,-0.2 -0.419 57.1 150.2 -94.4 56.8 -18.9 -5.9 9.8 55 56 A T T 3 S+ 0 0 127 -2,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.813 71.7 52.5 -57.6 -34.7 -20.2 -8.9 7.8 56 59 A N T 3 S+ 0 0 146 -3,-0.3 -1,-0.3 2,-0.0 2,-0.2 0.329 106.4 71.8 -83.9 8.5 -23.2 -6.9 6.7 57 61 A f S < S- 0 0 22 -3,-2.1 3,-0.1 -6,-0.2 -3,-0.0 -0.628 73.9-132.1-124.8 168.9 -20.9 -4.1 5.4 58 67 A K >> + 0 0 141 -2,-0.2 4,-2.0 1,-0.1 3,-1.3 -0.622 32.6 174.0-115.6 73.8 -18.5 -3.3 2.7 59 68 A P T 34 S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.818 74.3 51.6 -50.8 -30.1 -15.8 -1.9 4.9 60 69 A K T 34 S+ 0 0 128 1,-0.2 -58,-2.1 -59,-0.2 -57,-0.3 0.809 122.4 25.1 -80.5 -24.6 -13.4 -1.5 2.0 61 70 A T T <4 S+ 0 0 108 -3,-1.3 2,-0.6 -60,-0.2 -1,-0.2 0.491 91.4 100.3-121.3 -0.3 -15.7 0.3 -0.4 62 71 A D < - 0 0 37 -4,-2.0 2,-0.5 19,-0.1 -5,-0.0 -0.790 64.6-140.4 -92.5 125.3 -18.3 2.2 1.7 63 72 A R - 0 0 53 -2,-0.6 2,-0.2 -62,-0.0 19,-0.1 -0.696 24.1-172.8 -89.3 121.5 -17.4 5.8 2.1 64 73 A Y - 0 0 13 -2,-0.5 2,-0.5 18,-0.1 14,-0.1 -0.419 23.1-108.1-105.9-174.1 -18.1 7.1 5.5 65 74 A S + 0 0 64 12,-0.3 11,-3.7 11,-0.2 2,-0.3 -0.952 43.7 151.9-124.8 126.2 -18.0 10.4 6.9 66 75 A Y E -B 75 0B 35 -2,-0.5 2,-0.4 9,-0.3 9,-0.3 -0.992 27.9-143.2-146.5 163.8 -15.5 11.6 9.4 67 76 A S E +B 74 0B 64 7,-3.6 7,-3.9 -2,-0.3 3,-0.1 -0.994 21.0 168.7-129.8 133.6 -13.7 14.7 10.6 68 77 A R > + 0 0 24 -2,-0.4 3,-1.9 5,-0.3 5,-0.1 -0.034 39.9 129.3-120.8 31.9 -10.1 15.2 11.7 69 78 A E T 3 S+ 0 0 27 1,-0.3 4,-0.1 2,-0.1 -1,-0.1 0.806 79.0 37.4 -57.1 -39.7 -10.3 19.1 11.7 70 79 A N T 3 S- 0 0 80 2,-0.4 -1,-0.3 154,-0.1 153,-0.1 -0.144 125.6 -93.7-103.9 34.5 -9.0 19.4 15.2 71 80 A G S < S+ 0 0 15 -3,-1.9 2,-0.4 65,-0.2 -2,-0.1 0.524 100.5 94.5 71.7 9.6 -6.4 16.6 15.1 72 81 A V S S- 0 0 80 151,-0.1 2,-0.4 2,-0.0 -2,-0.4 -0.999 79.4-118.9-131.5 131.9 -8.6 13.9 16.5 73 82 A I - 0 0 1 -2,-0.4 2,-0.5 -5,-0.1 -5,-0.3 -0.566 30.9-174.9 -75.7 124.8 -10.5 11.7 14.2 74 83 A I E -B 67 0B 101 -7,-3.9 -7,-3.6 -2,-0.4 2,-0.3 -0.963 18.6-141.6-122.7 115.1 -14.3 12.0 14.8 75 84 A g E -B 66 0B 22 -2,-0.5 -9,-0.3 -9,-0.3 3,-0.1 -0.517 26.1-154.3 -70.0 128.9 -16.4 9.6 12.8 76 85 A G - 0 0 23 -11,-3.7 -11,-0.2 -2,-0.3 -1,-0.1 0.009 30.1 -53.1 -93.7-150.6 -19.5 11.5 11.8 77 86 A E S S+ 0 0 152 -13,-0.1 2,-0.3 5,-0.0 -12,-0.3 -0.344 71.3 115.5 -74.7 163.9 -23.0 10.4 10.9 78 87 A G - 0 0 29 -14,-0.1 -14,-0.1 -3,-0.1 -3,-0.0 -0.958 68.9 -38.1 162.7-173.1 -23.8 7.8 8.4 79 88 A T > - 0 0 65 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.240 65.1-103.6 -65.4 161.8 -25.3 4.4 8.1 80 90 A P H > S+ 0 0 111 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.916 124.2 53.1 -57.5 -38.4 -24.5 2.1 11.0 81 91 A f H > S+ 0 0 25 2,-0.2 4,-3.7 1,-0.2 5,-0.3 0.945 108.1 49.0 -52.9 -56.9 -22.1 0.3 8.7 82 92 A E H > S+ 0 0 38 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.940 112.2 47.9 -51.4 -50.6 -20.2 3.4 7.8 83 93 A K H X S+ 0 0 79 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.931 115.1 44.6 -59.9 -43.6 -19.9 4.5 11.4 84 94 A Q H X S+ 0 0 34 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.933 114.3 49.3 -69.6 -44.9 -18.6 1.0 12.5 85 95 A I H X S+ 0 0 0 -4,-3.7 4,-2.3 1,-0.2 -1,-0.2 0.925 110.3 51.5 -58.3 -45.5 -16.3 0.8 9.6 86 96 A g H X S+ 0 0 1 -4,-3.3 4,-3.2 -5,-0.3 5,-0.2 0.895 106.6 53.4 -62.2 -40.7 -15.0 4.3 10.3 87 97 A E H X S+ 0 0 99 -4,-2.1 4,-3.6 -5,-0.2 5,-0.2 0.930 108.7 51.5 -59.3 -41.7 -14.4 3.3 14.0 88 98 A e H X S+ 0 0 2 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.967 111.9 44.3 -57.6 -54.4 -12.3 0.4 12.7 89 99 A D H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.904 114.3 50.2 -59.6 -39.4 -10.3 2.5 10.5 90 100 A K H X S+ 0 0 47 -4,-3.2 4,-3.6 1,-0.2 5,-0.3 0.980 110.4 50.3 -63.9 -48.7 -9.9 5.1 13.2 91 101 A A H X S+ 0 0 48 -4,-3.6 4,-2.2 1,-0.2 -1,-0.2 0.892 111.2 48.4 -59.5 -36.3 -8.8 2.5 15.6 92 102 A A H X S+ 0 0 2 -4,-2.6 4,-3.0 -5,-0.2 -1,-0.2 0.938 113.4 45.2 -74.3 -39.5 -6.3 1.1 13.2 93 103 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.941 113.8 49.9 -66.9 -47.3 -4.8 4.5 12.4 94 104 A V H X S+ 0 0 37 -4,-3.6 4,-3.3 -5,-0.3 -1,-0.2 0.904 111.5 51.6 -53.6 -39.3 -4.7 5.4 16.1 95 105 A c H X S+ 0 0 34 -4,-2.2 4,-0.7 -5,-0.3 -2,-0.2 0.934 108.6 48.0 -64.7 -52.0 -3.1 2.1 16.7 96 106 A F H >< S+ 0 0 1 -4,-3.0 3,-1.5 1,-0.2 -2,-0.2 0.970 117.0 44.5 -49.5 -53.6 -0.4 2.6 14.1 97 107 A R H >< S+ 0 0 105 -4,-2.6 3,-2.6 1,-0.3 4,-0.3 0.935 107.5 56.5 -55.0 -53.1 0.3 6.0 15.5 98 108 A E H 3< S+ 0 0 65 -4,-3.3 -1,-0.3 1,-0.3 -2,-0.2 0.623 112.9 46.6 -60.3 -7.2 0.2 4.8 19.1 99 109 A N T XX + 0 0 40 -3,-1.5 3,-0.8 -4,-0.7 4,-0.6 0.129 68.8 109.1-124.7 18.5 2.9 2.4 18.0 100 110 A L T <4 S+ 0 0 11 -3,-2.6 3,-0.4 1,-0.2 -1,-0.1 0.751 71.1 75.2 -59.3 -18.5 5.3 4.6 16.1 101 111 A R T 34 S+ 0 0 67 1,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.868 108.8 25.6 -65.3 -38.4 7.5 4.0 19.1 102 112 A T T <4 S+ 0 0 74 -3,-0.8 -1,-0.3 2,-0.0 -2,-0.2 0.328 86.5 134.7-108.2 11.5 8.3 0.6 18.0 103 113 A Y < - 0 0 19 -4,-0.6 2,-0.6 -3,-0.4 3,-0.1 -0.383 41.9-155.5 -59.5 127.5 7.8 1.0 14.3 104 114 A K > - 0 0 75 1,-0.1 3,-2.8 -2,-0.0 -79,-0.2 -0.928 17.0-158.3-115.8 111.1 10.8 -0.7 12.6 105 115 A K G > S+ 0 0 131 -2,-0.6 3,-1.9 1,-0.3 -1,-0.1 0.814 92.9 67.8 -43.8 -38.1 11.7 0.4 9.2 106 116 A R G 3 S+ 0 0 174 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.469 87.3 68.1 -68.6 -3.9 13.4 -3.0 8.8 107 117 A Y G X S+ 0 0 17 -3,-2.8 -82,-3.3 3,-0.1 3,-0.9 0.435 74.9 107.1 -92.2 0.6 10.1 -4.7 8.8 108 118 A M B < S+A 24 0A 36 -3,-1.9 -84,-0.2 1,-0.3 -88,-0.1 -0.566 93.6 4.3 -77.0 144.4 9.1 -3.2 5.5 109 119 A A T 3 S- 0 0 81 -86,-2.1 -1,-0.3 -90,-0.2 -85,-0.1 0.906 92.8-175.4 43.6 50.9 9.1 -5.8 2.7 110 120 A Y < - 0 0 38 -3,-0.9 2,-0.2 -87,-0.7 -1,-0.2 -0.557 36.2 -99.0 -75.7 133.4 9.9 -8.4 5.3 111 121 A P > - 0 0 71 0, 0.0 3,-2.1 0, 0.0 4,-0.5 -0.395 22.3-142.8 -61.0 121.8 10.6 -11.7 3.8 112 122 A D G > S+ 0 0 81 1,-0.3 3,-0.7 -2,-0.2 -2,-0.1 0.685 97.2 76.5 -46.5 -26.3 7.3 -13.8 4.1 113 124 A V G 3 S+ 0 0 125 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.828 93.4 43.6 -61.3 -40.6 9.8 -16.6 4.7 114 125 A L G < S+ 0 0 104 -3,-2.1 2,-0.4 2,-0.1 -1,-0.3 0.498 92.2 113.8 -85.3 -0.9 10.6 -15.5 8.2 115 126 A a < - 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