==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 27-SEP-06 2J6D . COMPND 2 MOLECULE: CONKUNITZIN-S2; . SOURCE 2 SYNTHETIC: YES; . AUTHOR J.KORUKOTTU,M.BAYRHUBER,P.MONTAVILLE,V.VIJAYAN,Y.-S.JUNG, . 65 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4896.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 31 47.7 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 . 9 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.5 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 . 7 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 10.8 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+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 1 0 0 0 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 150 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.9 2.2 0.1 -2.8 2 2 A R - 0 0 247 2,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.975 360.0-158.7-131.3 120.1 3.6 2.1 -5.6 3 3 A P - 0 0 114 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.626 8.6-164.4 -98.3 153.0 3.3 1.1 -9.3 4 4 A K - 0 0 171 -2,-0.2 2,-0.1 0, 0.0 -2,-0.0 -0.946 8.4-165.8-135.6 109.7 5.2 2.0 -12.4 5 5 A D - 0 0 122 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.253 53.2 -53.1 -77.8-177.3 3.7 1.4 -15.8 6 6 A R S S- 0 0 174 1,-0.1 3,-0.3 -2,-0.1 -1,-0.2 -0.246 70.2 -89.2 -50.6 145.1 5.9 1.5 -18.9 7 7 A P S > S+ 0 0 47 0, 0.0 2,-2.0 0, 0.0 3,-1.4 0.715 71.9 146.6 -19.6 -64.8 7.9 4.7 -19.3 8 8 A S T 3> S+ 0 0 50 1,-0.3 4,-0.5 2,-0.1 -2,-0.0 -0.314 76.0 40.7 56.1 -76.0 5.2 6.5 -21.3 9 9 A Y T >4 S+ 0 0 165 -2,-2.0 3,-0.5 -3,-0.3 19,-0.3 0.797 110.9 61.1 -71.6 -28.0 5.9 10.0 -19.9 10 10 A a T <4 S+ 0 0 5 -3,-1.4 18,-0.7 1,-0.2 -1,-0.3 0.971 106.8 43.3 -58.9 -46.2 9.5 9.0 -20.2 11 11 A N T 34 S+ 0 0 59 16,-0.1 -1,-0.2 19,-0.1 -2,-0.2 0.485 89.3 123.4 -84.1 -0.7 9.0 8.6 -24.0 12 12 A L << - 0 0 64 -3,-0.5 16,-0.2 -4,-0.5 2,-0.1 -0.206 66.6 -92.9 -67.2 153.0 6.9 11.8 -24.4 13 13 A P - 0 0 53 0, 0.0 35,-1.1 0, 0.0 2,-0.7 -0.317 20.4-122.2 -78.1 143.1 8.1 14.5 -26.8 14 14 A A + 0 0 35 33,-0.1 2,-0.5 -2,-0.1 33,-0.1 -0.732 39.8 180.0 -70.9 117.7 10.2 17.6 -26.2 15 15 A D - 0 0 53 -2,-0.7 27,-0.3 31,-0.4 26,-0.1 -0.951 16.1-177.4-130.8 113.8 7.8 20.4 -27.3 16 16 A S - 0 0 43 -2,-0.5 27,-1.3 24,-0.2 26,-0.8 0.884 20.1-161.2 -79.8 -35.2 9.0 23.8 -27.1 17 17 A G - 0 0 24 25,-0.2 -1,-0.1 1,-0.2 3,-0.1 -0.389 50.5 -51.6 75.9-167.5 6.0 25.9 -28.2 18 18 A S S S- 0 0 99 1,-0.1 -1,-0.2 -2,-0.1 -2,-0.0 0.430 93.4-110.6 -94.0 2.3 6.1 29.5 -29.4 19 19 A G + 0 0 23 -3,-0.4 23,-0.2 2,-0.1 -1,-0.1 0.510 56.4 160.4 85.1 141.5 8.0 30.4 -26.5 20 20 A T S S+ 0 0 78 21,-2.3 22,-0.2 20,-0.1 21,-0.1 0.196 87.7 22.3-154.2 -58.0 7.7 32.3 -23.3 21 21 A K S S- 0 0 148 20,-2.1 2,-0.6 2,-0.0 -2,-0.1 -0.875 76.1-161.1-121.3 99.8 10.3 31.1 -21.0 22 22 A P + 0 0 92 0, 0.0 2,-0.3 0, 0.0 19,-0.3 -0.704 29.5 142.9 -83.6 115.1 13.1 29.5 -23.1 23 23 A E E -A 40 0A 80 17,-2.5 17,-2.8 -2,-0.6 2,-0.4 -0.847 55.7 -93.5-138.7 171.9 15.2 27.2 -21.0 24 24 A Q E +A 39 0A 154 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.781 50.4 169.2 -83.5 139.0 17.1 24.0 -21.2 25 25 A R E -A 38 0A 48 13,-2.3 13,-2.3 -2,-0.4 2,-0.4 -0.819 25.7-122.3-140.6-178.1 14.9 21.2 -19.9 26 26 A I E +AB 37 50A 25 24,-1.2 24,-3.1 11,-0.3 2,-0.3 -0.984 26.9 168.1-142.1 137.2 15.3 17.5 -19.9 27 27 A Y E -A 36 0A 47 9,-3.4 9,-2.5 -2,-0.4 2,-0.4 -0.929 40.0 -94.3-144.8 159.7 13.2 14.6 -21.3 28 28 A Y E -A 35 0A 0 -18,-0.7 2,-0.3 -19,-0.3 7,-0.3 -0.669 39.0-119.5 -84.9 129.0 13.6 10.9 -21.9 29 29 A N > - 0 0 11 5,-2.5 4,-0.7 -2,-0.4 5,-0.1 -0.565 16.7-155.8 -71.8 138.1 14.7 9.9 -25.4 30 30 A S T 4 S+ 0 0 58 -2,-0.3 -1,-0.1 -19,-0.2 -19,-0.1 0.968 90.6 24.0 -82.8 -63.7 12.3 7.7 -27.0 31 31 A A T 4 S+ 0 0 95 1,-0.1 -1,-0.1 -20,-0.1 -2,-0.1 0.968 129.8 43.6 -58.8 -58.0 14.6 5.8 -29.4 32 32 A K T 4 S- 0 0 143 1,-0.1 -2,-0.2 -4,-0.0 -1,-0.1 0.642 93.0-140.1 -77.4 -15.6 17.8 6.4 -27.6 33 33 A K < + 0 0 87 -4,-0.7 2,-0.2 1,-0.2 -3,-0.2 0.904 63.1 115.4 51.4 48.8 16.5 5.6 -24.2 34 34 A Q - 0 0 67 28,-0.2 -5,-2.5 -5,-0.1 2,-0.4 -0.518 69.8-114.2-123.6-169.5 18.5 8.4 -22.7 35 35 A b E +A 28 0A 11 -7,-0.3 2,-0.3 -2,-0.2 -7,-0.3 -0.942 44.9 165.0-138.0 108.7 17.6 11.6 -20.9 36 36 A V E -A 27 0A 42 -9,-2.5 -9,-3.4 -2,-0.4 2,-0.2 -0.767 35.3 -97.7-126.4 167.1 18.6 14.6 -22.8 37 37 A T E -A 26 0A 86 -2,-0.3 2,-0.3 -11,-0.3 -11,-0.3 -0.472 32.7-168.6 -83.8 156.0 17.8 18.2 -22.8 38 38 A F E -A 25 0A 13 -13,-2.3 -13,-2.3 -2,-0.2 2,-0.7 -0.937 33.3 -98.9-139.0 161.0 15.4 19.9 -25.0 39 39 A T E -A 24 0A 91 -2,-0.3 2,-0.7 -15,-0.2 -15,-0.2 -0.735 39.0-166.3 -81.6 113.7 14.6 23.4 -25.7 40 40 A Y E +A 23 0A 55 -17,-2.8 -17,-2.5 -2,-0.7 -24,-0.2 -0.920 20.0 168.2-112.3 111.6 11.6 24.3 -23.6 41 41 A N - 0 0 32 -2,-0.7 -21,-2.3 -25,-0.5 -20,-2.1 0.700 48.0-121.8 -94.3 -28.6 10.0 27.5 -24.6 42 42 A G S S+ 0 0 24 -26,-0.8 -25,-0.2 -27,-0.3 -26,-0.1 0.639 73.1 51.9 110.3 15.1 7.0 26.8 -22.5 43 43 A K S S+ 0 0 114 -27,-1.3 -1,-0.2 1,-0.3 -26,-0.1 -0.097 71.5 61.1-137.2-127.1 3.7 26.8 -24.5 44 44 A G S S- 0 0 43 -2,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.264 97.3 -15.2 -10.5 114.5 2.4 25.0 -27.5 45 45 A G S S+ 0 0 66 -29,-0.1 -30,-0.1 -3,-0.1 -31,-0.0 -0.449 105.6 16.3 86.9-154.7 2.2 21.3 -27.5 46 46 A N - 0 0 70 -2,-0.2 -31,-0.4 1,-0.1 -3,-0.1 -0.172 44.2-163.6 -64.3 148.2 3.7 18.7 -25.3 47 47 A G + 0 0 49 -33,-0.1 2,-1.0 -5,-0.1 -33,-0.1 -0.170 27.8 153.1-121.9 36.4 5.2 19.5 -22.0 48 48 A N + 0 0 12 -35,-1.1 2,-0.4 -37,-0.0 -33,-0.2 -0.658 25.9 153.1 -69.9 107.1 7.2 16.4 -21.3 49 49 A N - 0 0 37 -2,-1.0 2,-0.5 -35,-0.1 -22,-0.2 -0.998 34.2-172.9-141.1 126.5 9.7 18.0 -19.1 50 50 A F B -B 26 0A 26 -24,-3.1 -24,-1.2 -2,-0.4 6,-0.0 -0.999 7.0-174.1-119.5 123.5 11.8 16.7 -16.3 51 51 A S S S+ 0 0 66 -2,-0.5 2,-0.5 -26,-0.2 3,-0.1 0.360 70.2 59.7-101.7 3.3 13.6 19.6 -14.7 52 52 A R S > S- 0 0 168 -26,-0.1 4,-1.6 1,-0.1 3,-0.5 -0.999 72.5-147.0-134.8 126.1 15.6 17.5 -12.4 53 53 A T H > S+ 0 0 72 -2,-0.5 4,-2.1 1,-0.3 -1,-0.1 0.872 105.3 55.9 -59.2 -35.9 18.0 15.0 -13.9 54 54 A N H > S+ 0 0 108 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.801 102.4 57.1 -68.0 -26.7 17.2 12.9 -10.8 55 55 A D H > S+ 0 0 76 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.851 106.9 47.0 -74.2 -34.6 13.5 13.1 -11.7 56 56 A b H X S+ 0 0 0 -4,-1.6 4,-3.0 1,-0.2 -2,-0.2 0.878 105.8 59.3 -71.5 -33.3 14.2 11.6 -15.0 57 57 A R H < S+ 0 0 149 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.882 105.8 50.6 -53.1 -42.2 16.3 9.1 -13.3 58 58 A Q H < S+ 0 0 117 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.968 121.9 31.8 -53.3 -64.7 13.1 8.1 -11.4 59 59 A T H < S- 0 0 45 -4,-1.8 2,-0.2 1,-0.2 -2,-0.2 0.998 133.8 -58.4 -48.5 -76.0 11.2 7.9 -14.4 60 60 A a < + 0 0 13 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 -0.803 55.9 154.9 174.8 112.8 13.7 6.7 -16.8 61 61 A Q S S+ 0 0 23 -4,-0.4 -32,-0.2 -2,-0.2 -4,-0.1 0.515 83.5 11.0-108.6 -64.2 17.0 8.0 -18.1 62 62 A Y + 0 0 133 -5,-0.1 2,-1.2 -28,-0.1 -28,-0.2 -0.817 54.8 171.7-119.4 86.9 18.9 5.0 -19.2 63 63 A P + 0 0 56 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 -0.808 37.4 170.6 -85.5 93.0 17.0 1.7 -19.5 64 64 A V 0 0 119 -2,-1.2 -31,-0.0 1,-0.2 -2,-0.0 -0.395 360.0 360.0-108.2 179.7 19.9 0.0 -21.2 65 65 A G 0 0 149 -2,-0.1 -1,-0.2 0, 0.0 0, 0.0 0.361 360.0 360.0-139.6 360.0 21.0 -3.4 -22.2