==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 20-FEB-08 2K13 . COMPND 2 MOLECULE: SARATIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMENTERIA OFFICINALIS; . AUTHOR W.GRONWALD,J.BOMKE,T.MAURER,B.WISOTZKI,F.HUBER,F.SCHUMANN, . 103 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6493.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 64 62.1 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 . 24 23.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 1 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 . 19 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 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 . 1 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 X E 0 0 167 0, 0.0 31,-0.1 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 165.0 -15.4 6.4 4.7 2 2 X E + 0 0 147 1,-0.1 2,-0.8 2,-0.1 86,-0.2 0.345 360.0 82.7 -82.5 6.7 -16.4 5.2 1.2 3 3 X R S S+ 0 0 131 84,-0.1 86,-0.2 86,-0.0 2,-0.2 -0.906 70.7 179.6-110.4 97.3 -14.1 7.7 -0.4 4 4 X E - 0 0 19 84,-2.6 2,-0.3 -2,-0.8 80,-0.1 -0.492 37.1-100.4 -95.7 168.0 -10.9 6.0 -0.3 5 5 X D - 0 0 3 -2,-0.2 2,-0.8 83,-0.1 85,-0.2 -0.658 46.4-120.2 -76.0 136.4 -7.5 6.8 -1.3 6 6 X a - 0 0 26 78,-0.4 74,-0.8 -2,-0.3 2,-0.5 -0.780 24.8-159.9 -94.4 112.6 -6.9 4.9 -4.6 7 7 X W E -A 79 0A 7 -2,-0.8 2,-0.5 83,-0.3 72,-0.3 -0.736 8.1-145.6 -95.4 132.4 -4.1 2.5 -4.4 8 8 X T E -A 78 0A 57 70,-2.5 70,-2.9 -2,-0.5 2,-0.4 -0.838 11.7-144.1-103.2 127.5 -2.6 1.5 -7.7 9 9 X F E +A 77 0A 36 -2,-0.5 68,-0.2 68,-0.2 3,-0.1 -0.718 28.5 161.3 -95.5 141.3 -1.4 -2.0 -8.0 10 10 X Y E - 0 0 109 66,-1.4 2,-0.3 1,-0.4 -1,-0.2 0.694 57.9 -39.6-119.8 -48.5 1.6 -3.0 -10.0 11 11 X A E -A 76 0A 10 65,-0.8 65,-1.5 85,-0.1 2,-0.6 -0.972 61.7 -79.0-172.2 165.4 2.9 -6.5 -8.9 12 12 X N S S+ 0 0 20 -2,-0.3 2,-0.3 63,-0.2 63,-0.2 -0.812 71.8 152.1 -82.3 123.1 3.6 -8.8 -6.1 13 13 X R + 0 0 62 -2,-0.6 57,-0.3 61,-0.3 2,-0.2 -0.934 32.0 170.6-150.7 157.6 6.8 -7.4 -4.7 14 14 X K B -E 69 0B 1 55,-3.3 55,-1.1 -2,-0.3 4,-0.1 -0.715 26.6-150.7-164.0 142.5 9.1 -6.9 -1.8 15 15 X Y - 0 0 151 2,-0.3 55,-0.1 53,-0.2 3,-0.1 0.131 61.4-106.7 -94.7 23.7 12.7 -5.6 -1.7 16 16 X T S S+ 0 0 113 53,-0.2 2,-0.3 1,-0.1 -2,-0.0 0.952 88.7 92.5 43.5 65.9 12.9 -7.8 1.3 17 17 X D - 0 0 91 1,-0.0 -2,-0.3 0, 0.0 -1,-0.1 -0.838 48.1-168.2-173.9 140.2 12.8 -5.2 4.1 18 18 X F > + 0 0 86 -2,-0.3 3,-1.4 1,-0.1 4,-0.3 0.000 50.2 122.8-124.3 27.3 10.1 -3.6 6.1 19 19 X D T 3 + 0 0 120 1,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.747 54.2 83.5 -64.5 -22.9 12.2 -0.7 7.7 20 20 X K T 3 S- 0 0 57 -3,-0.1 38,-0.3 1,-0.1 -1,-0.3 0.517 106.3-114.2 -62.2 -5.7 9.8 1.9 6.2 21 21 X S < - 0 0 67 -3,-1.4 36,-1.9 1,-0.1 37,-0.4 0.919 43.9-179.6 70.8 102.7 7.6 1.3 9.3 22 22 X F E -B 56 0A 30 -4,-0.3 2,-0.4 34,-0.2 34,-0.2 -0.906 17.2-144.4-128.6 155.1 4.2 -0.2 8.7 23 23 X K E -B 55 0A 125 32,-1.6 32,-2.3 -2,-0.3 2,-0.6 -0.953 12.5-144.3-123.3 145.5 1.4 -1.2 10.9 24 24 X K E +B 54 0A 80 -2,-0.4 2,-0.3 30,-0.2 30,-0.2 -0.937 41.4 127.6-120.7 118.8 -0.8 -4.1 10.5 25 25 X S - 0 0 53 28,-1.0 2,-1.1 -2,-0.6 -2,-0.1 -0.887 49.9-133.6-151.7 131.0 -4.4 -4.3 11.2 26 26 X S + 0 0 56 -2,-0.3 2,-0.3 4,-0.1 3,-0.1 -0.774 55.9 122.9-108.2 96.2 -6.6 -5.5 8.5 27 27 X D > - 0 0 92 -2,-1.1 4,-2.7 1,-0.1 5,-0.2 -0.928 52.0-146.4-134.7 120.7 -9.6 -3.3 8.1 28 28 X L H > S+ 0 0 98 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.949 105.0 46.8 -54.7 -45.7 -9.9 -1.8 4.6 29 29 X D H > S+ 0 0 96 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.910 110.9 51.8 -58.6 -47.0 -11.4 1.3 6.3 30 30 X E H > S+ 0 0 66 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.879 108.0 51.6 -61.3 -41.7 -8.7 1.4 8.9 31 31 X b H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.921 112.2 45.3 -63.0 -43.0 -6.0 1.2 6.3 32 32 X K H X S+ 0 0 4 -4,-2.0 4,-3.3 1,-0.2 5,-0.3 0.951 113.6 50.4 -63.4 -46.2 -7.5 4.1 4.3 33 33 X K H X S+ 0 0 84 -4,-2.9 4,-2.3 1,-0.3 -1,-0.2 0.888 110.7 47.8 -61.4 -43.3 -8.0 6.1 7.3 34 34 X T H X S+ 0 0 10 -4,-2.7 4,-1.7 2,-0.2 -1,-0.3 0.903 112.1 50.9 -62.8 -42.0 -4.4 5.5 8.4 35 35 X c H < S+ 0 0 4 -4,-2.6 6,-0.5 1,-0.2 3,-0.5 0.975 111.5 46.6 -60.1 -48.2 -3.2 6.4 4.9 36 36 X F H < S+ 0 0 58 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.845 108.8 61.9 -63.2 -36.1 -5.3 9.6 5.0 37 37 X K H < S+ 0 0 141 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.892 96.3 53.7 -58.1 -51.6 -3.9 10.3 8.4 38 38 X T S < S- 0 0 54 -4,-1.7 20,-0.1 -3,-0.5 19,-0.0 0.290 90.7-103.8 -73.1-148.3 -0.2 10.6 8.0 39 39 X E S S+ 0 0 153 18,-0.3 -1,-0.1 1,-0.0 19,-0.1 0.895 113.5 47.2 -78.5 -56.3 1.7 12.9 5.6 40 40 X Y + 0 0 60 17,-0.2 -4,-0.1 3,-0.0 -5,-0.1 0.720 69.5 179.3 -65.6 -34.4 2.6 10.5 3.1 41 41 X c + 0 0 19 -6,-0.5 42,-0.2 -7,-0.2 16,-0.1 0.876 50.9 92.4 16.5 83.8 -0.6 8.6 2.5 42 42 X Y + 0 0 34 14,-0.6 37,-3.0 1,-0.3 2,-0.4 0.518 53.1 66.9-159.5 -35.6 0.7 6.2 -0.2 43 43 X I E +CD 56 78A 2 13,-0.6 13,-3.2 15,-0.3 2,-0.4 -0.842 43.0 174.7-112.5 138.3 2.2 2.8 0.3 44 44 X V E -CD 55 77A 0 33,-2.4 33,-2.1 -2,-0.4 2,-0.5 -0.999 11.1-163.0-136.3 134.3 0.4 -0.3 1.4 45 45 X F E -CD 54 76A 2 9,-3.1 9,-2.9 -2,-0.4 2,-0.4 -0.958 10.4-163.9-115.6 132.2 1.7 -3.8 1.7 46 46 X E E -CD 53 75A 30 29,-2.5 29,-2.3 -2,-0.5 2,-0.7 -0.920 20.8-128.8-119.7 146.8 -0.7 -6.7 1.9 47 47 X D E >> -CD 52 74A 10 5,-1.5 4,-0.9 -2,-0.4 5,-0.7 -0.830 18.3-162.1 -90.6 118.3 -0.1 -10.2 3.0 48 48 X T T 45S+ 0 0 10 25,-2.6 -1,-0.2 -2,-0.7 26,-0.2 0.863 85.8 41.3 -72.1 -35.0 -1.5 -12.4 0.3 49 49 X V T 45S+ 0 0 101 24,-0.8 -1,-0.1 1,-0.2 25,-0.1 0.937 124.7 34.0 -80.8 -46.4 -1.7 -15.6 2.3 50 50 X N T 45S- 0 0 96 23,-0.3 -1,-0.2 2,-0.0 -2,-0.2 0.552 101.9-131.7 -86.2 -11.5 -2.9 -14.1 5.6 51 51 X K T <5 + 0 0 130 -4,-0.9 -3,-0.2 1,-0.2 2,-0.1 0.799 54.6 154.7 63.0 34.7 -5.0 -11.5 3.7 52 52 X E E < - C 0 47A 54 -5,-0.7 -5,-1.5 -28,-0.0 2,-0.4 -0.352 38.9-132.7 -94.6 170.1 -3.5 -8.9 6.0 53 53 X b E - C 0 46A 13 -7,-0.2 -28,-1.0 -2,-0.1 2,-0.5 -0.987 17.4-179.2-131.0 125.8 -2.9 -5.2 5.6 54 54 X Y E -BC 24 45A 50 -9,-2.9 -9,-3.1 -2,-0.4 2,-0.5 -0.997 14.6-156.7-120.0 127.9 0.2 -3.2 6.3 55 55 X Y E -BC 23 44A 11 -32,-2.3 -32,-1.6 -2,-0.5 2,-0.6 -0.897 15.6-127.8-111.4 130.6 0.0 0.3 5.7 56 56 X N E +BC 22 43A 3 -13,-3.2 -14,-0.6 -2,-0.5 -13,-0.6 -0.715 25.9 178.8 -79.8 121.3 3.1 2.4 5.1 57 57 X V + 0 0 29 -36,-1.9 -18,-0.3 -2,-0.6 2,-0.2 0.285 58.3 56.3-108.2 4.4 3.1 5.2 7.4 58 58 X V S S- 0 0 43 -37,-0.4 2,-0.6 -38,-0.3 -15,-0.3 -0.728 100.9 -65.7-127.2 179.1 6.4 6.8 6.4 59 59 X D + 0 0 62 -2,-0.2 -2,-0.1 1,-0.1 -18,-0.0 -0.574 60.4 143.0 -73.6 116.5 7.9 8.2 3.2 60 60 X G > + 0 0 0 -2,-0.6 3,-1.9 -4,-0.1 -1,-0.1 -0.245 21.2 130.2-146.9 37.2 8.5 5.4 0.9 61 61 X E T 3 S+ 0 0 133 1,-0.3 -2,-0.1 -18,-0.0 17,-0.0 0.707 74.0 60.9 -68.8 -21.1 7.7 7.3 -2.2 62 62 X E T 3 S+ 0 0 163 2,-0.1 2,-1.2 1,-0.0 -1,-0.3 0.388 72.1 113.3 -85.7 0.1 11.0 6.0 -3.4 63 63 X L < - 0 0 23 -3,-1.9 2,-0.5 3,-0.0 -3,-0.1 -0.645 54.1-169.3 -75.8 102.0 9.7 2.4 -3.1 64 64 X D >> - 0 0 44 -2,-1.2 3,-1.2 1,-0.1 4,-0.9 -0.837 24.9-142.2 -98.2 137.6 9.7 1.5 -6.7 65 65 X Q T 34 S+ 0 0 1 -2,-0.5 -51,-0.1 1,-0.3 -1,-0.1 0.774 100.1 54.8 -65.8 -29.3 8.0 -1.6 -8.0 66 66 X E T 34 S+ 0 0 121 1,-0.2 -1,-0.3 -53,-0.1 -3,-0.0 0.593 109.0 45.0 -89.3 -11.6 10.6 -2.2 -10.6 67 67 X K T <4 S+ 0 0 135 -3,-1.2 -1,-0.2 2,-0.1 2,-0.2 0.471 101.3 90.4-101.3 -8.1 13.6 -2.1 -8.1 68 68 X F S < S- 0 0 13 -4,-0.9 -53,-0.2 1,-0.0 2,-0.2 -0.548 71.8-144.5 -82.3 150.5 11.5 -4.3 -5.9 69 69 X V B -E 14 0B 87 -55,-1.1 -55,-3.3 -2,-0.2 2,-0.5 -0.621 32.9 -81.0-115.9 165.3 11.8 -8.1 -6.2 70 70 X V - 0 0 63 -57,-0.3 2,-0.7 -2,-0.2 -57,-0.2 -0.654 33.3-175.8 -82.1 120.2 9.0 -10.5 -5.8 71 71 X D > - 0 0 34 -2,-0.5 3,-2.3 3,-0.3 -58,-0.2 -0.950 19.5-152.9-104.6 104.4 7.9 -11.6 -2.4 72 72 X E T 3 S+ 0 0 129 -2,-0.7 -1,-0.1 1,-0.3 -2,-0.0 0.675 88.2 52.2 -54.3 -28.2 5.3 -14.2 -3.4 73 73 X N T 3 S+ 0 0 57 -25,-0.1 -25,-2.6 -26,-0.1 -24,-0.8 0.302 103.0 70.5 -98.1 13.4 3.2 -13.9 -0.2 74 74 X F E < - D 0 47A 10 -3,-2.3 2,-0.4 -27,-0.3 -61,-0.3 -0.982 61.7-154.5-132.4 144.7 2.9 -10.1 -0.5 75 75 X T E - D 0 46A 2 -29,-2.3 -29,-2.5 -2,-0.4 2,-0.6 -0.913 15.4-148.4-117.4 134.1 1.0 -7.8 -2.8 76 76 X E E +AD 11 45A 0 -65,-1.5 -66,-1.4 -2,-0.4 -65,-0.8 -0.937 21.5 166.9-118.2 124.4 2.2 -4.3 -3.3 77 77 X N E -AD 9 44A 0 -33,-2.1 -33,-2.4 -2,-0.6 2,-0.4 -0.983 8.6-174.1-134.0 135.5 -0.1 -1.4 -4.0 78 78 X Y E -AD 8 43A 53 -70,-2.9 -70,-2.5 -2,-0.4 2,-0.4 -1.000 35.6-102.8-138.2 140.6 0.8 2.2 -3.9 79 79 X L E -A 7 0A 18 -37,-3.0 2,-0.5 -2,-0.4 -72,-0.2 -0.439 45.2-176.9 -57.7 111.8 -1.2 5.5 -4.2 80 80 X T - 0 0 41 -74,-0.8 -71,-0.1 -2,-0.4 -1,-0.1 -0.931 57.2 -22.2-125.5 107.3 -0.4 6.6 -7.7 81 81 X D S S+ 0 0 145 -2,-0.5 -1,-0.2 1,-0.1 -74,-0.0 0.970 106.4 92.0 62.6 64.3 -1.8 9.8 -9.0 82 82 X a + 0 0 47 -3,-0.1 3,-0.1 6,-0.0 -75,-0.1 0.326 33.1 161.7-135.3 -70.7 -4.8 10.5 -6.9 83 83 X E + 0 0 134 -42,-0.2 2,-0.3 -77,-0.1 -78,-0.1 0.574 68.9 55.9 48.1 21.0 -3.8 12.6 -3.8 84 84 X G S S- 0 0 34 1,-0.2 -78,-0.4 -80,-0.1 -1,-0.1 -0.887 73.1-136.7-159.7 177.8 -7.5 13.4 -3.4 85 85 X K + 0 0 107 -2,-0.3 2,-1.8 -80,-0.1 -1,-0.2 0.681 47.4 129.7-109.3 -85.0 -10.7 11.7 -3.0 86 86 X D S S+ 0 0 156 -83,-0.1 2,-0.5 2,-0.1 -1,-0.1 -0.492 100.8 7.6 59.6 -81.2 -13.8 12.9 -4.9 87 87 X A S S+ 0 0 79 -2,-1.8 2,-0.7 -84,-0.1 -84,-0.1 -0.922 88.5 177.2-125.6 95.7 -14.6 9.4 -6.2 88 88 X G + 0 0 4 -2,-0.5 -84,-2.6 -86,-0.2 2,-0.3 -0.904 21.0 122.5-116.2 107.8 -12.3 7.2 -4.4 89 89 X N + 0 0 122 -2,-0.7 2,-0.3 -86,-0.2 -83,-0.1 -0.877 19.3 167.5-159.9 124.5 -12.4 3.5 -4.9 90 90 X A - 0 0 26 -2,-0.3 2,-1.3 -85,-0.2 3,-0.4 -0.753 9.5-176.3-146.4 97.8 -9.7 1.1 -6.1 91 91 X A + 0 0 88 -2,-0.3 -83,-0.0 1,-0.2 -85,-0.0 -0.709 52.9 104.0 -94.0 82.7 -10.1 -2.6 -5.8 92 92 X G >> + 0 0 13 -2,-1.3 3,-2.1 -85,-0.1 4,-0.7 0.310 35.0 131.2-138.7 4.2 -6.8 -3.7 -7.0 93 93 X T T 34 S- 0 0 35 -3,-0.4 -16,-0.1 1,-0.3 -48,-0.0 -0.470 95.6 -12.3 -70.3 114.8 -5.1 -4.7 -3.9 94 94 X G T 34 S+ 0 0 14 -2,-0.4 -1,-0.3 -83,-0.1 -82,-0.0 0.740 107.7 118.2 62.4 22.1 -3.6 -8.2 -4.5 95 95 X D T <4 + 0 0 86 -3,-2.1 2,-0.2 -84,-0.0 -2,-0.2 0.825 55.2 70.1 -88.4 -33.9 -5.8 -8.3 -7.6 96 96 X E S < S+ 0 0 95 -4,-0.7 -86,-0.1 1,-0.1 -85,-0.1 -0.594 85.6 41.6 -87.4 149.2 -3.0 -8.6 -10.2 97 97 X S - 0 0 44 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 0.942 67.2-155.7 77.0 91.1 -0.9 -11.8 -10.4 98 98 X D + 0 0 108 1,-0.2 5,-0.1 2,-0.1 -1,-0.1 -0.829 27.0 155.3 -94.3 122.2 -3.0 -15.0 -10.2 99 99 X E S S+ 0 0 158 -2,-0.5 -1,-0.2 4,-0.4 -2,-0.0 0.737 74.7 2.0-109.4 -66.3 -1.1 -18.0 -9.0 100 100 X V S S- 0 0 122 3,-1.7 -2,-0.1 0, 0.0 0, 0.0 0.944 136.0 -27.9 -88.8 -66.4 -3.4 -20.5 -7.3 101 101 X D S S- 0 0 140 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.640 128.8 -27.4-113.5 -85.8 -6.9 -19.1 -7.6 102 102 X E 0 0 111 -4,-0.1 0, 0.0 -5,-0.0 0, 0.0 0.299 360.0 360.0-110.7 -1.5 -7.0 -15.3 -7.7 103 103 X D 0 0 55 -5,-0.1 -3,-1.7 -54,-0.0 -4,-0.4 0.124 360.0 360.0-155.3 360.0 -3.8 -15.5 -5.8