==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-AUG-09 2KMR . COMPND 2 MOLECULE: LEECH-DERIVED TRYPTASE INHIBITOR C; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR D.PANTOJA-UCEDA,J.SANTORO . 44 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 13 29.5 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 . 0 0.0 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 . 3 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 4.5 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 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 K 0 0 258 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 12.1 -13.7 13.8 0.1 2 2 A K - 0 0 205 1,-0.0 2,-0.3 2,-0.0 0, 0.0 -0.112 360.0-157.1 -61.8 160.6 -11.3 11.9 -2.4 3 3 A V - 0 0 134 2,-0.0 2,-1.0 0, 0.0 -1,-0.0 -0.989 25.2-108.4-141.7 144.6 -11.0 8.1 -2.6 4 4 A a - 0 0 62 -2,-0.3 2,-2.0 1,-0.1 25,-0.0 -0.641 24.6-159.5 -77.2 98.3 -8.3 5.6 -3.9 5 5 A A + 0 0 104 -2,-1.0 -1,-0.1 20,-0.0 20,-0.0 -0.261 30.6 168.8 -73.3 48.8 -9.8 4.1 -7.1 6 6 A b - 0 0 32 -2,-2.0 2,-0.0 1,-0.1 -2,-0.0 -0.191 39.0 -90.4 -62.0 156.8 -7.4 1.1 -6.9 7 7 A P - 0 0 57 0, 0.0 19,-0.1 0, 0.0 -1,-0.1 -0.324 21.1-136.4 -68.6 151.8 -7.7 -2.1 -9.1 8 8 A K S S+ 0 0 195 2,-0.1 2,-0.1 -2,-0.0 -2,-0.0 0.768 71.9 108.7 -74.3 -30.7 -9.8 -5.1 -7.9 9 9 A I S S- 0 0 103 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.282 79.0-108.8 -58.1 127.0 -7.2 -7.7 -9.1 10 10 A L + 0 0 133 13,-0.1 13,-0.2 1,-0.1 -1,-0.1 -0.364 40.3 169.5 -61.6 126.7 -5.3 -9.4 -6.2 11 11 A K - 0 0 122 11,-1.2 2,-1.7 -2,-0.1 10,-0.1 -0.568 10.6-172.2-136.3 71.9 -1.6 -8.3 -5.7 12 12 A P - 0 0 93 0, 0.0 10,-0.2 0, 0.0 11,-0.1 -0.473 19.1-177.4 -72.8 84.6 -0.4 -9.8 -2.3 13 13 A V - 0 0 38 -2,-1.7 8,-0.9 8,-0.3 -2,-0.0 -0.332 38.9-121.7 -77.0 162.1 3.1 -8.1 -2.0 14 14 A C > - 0 0 107 1,-0.2 5,-0.5 6,-0.2 4,-0.4 0.467 49.9-150.4 -80.2 -5.5 5.8 -8.6 0.7 15 15 A G T 5 - 0 0 19 3,-0.2 -1,-0.2 2,-0.1 19,-0.1 -0.110 22.1 -92.0 64.7-164.7 5.6 -4.8 1.4 16 16 A S T 5S+ 0 0 61 17,-0.3 18,-0.1 3,-0.0 -1,-0.1 0.675 120.2 52.9-111.3 -38.9 8.5 -2.6 2.7 17 17 A D T 5S- 0 0 131 16,-0.2 -2,-0.1 2,-0.1 17,-0.1 0.620 124.4 -96.3 -72.3 -13.4 8.0 -2.9 6.6 18 18 A G T 5S+ 0 0 63 -4,-0.4 2,-0.3 1,-0.3 -3,-0.2 0.788 86.2 122.0 98.2 39.3 7.9 -6.8 6.3 19 19 A R < - 0 0 165 -5,-0.5 2,-0.4 0, 0.0 -1,-0.3 -0.929 60.7-116.4-135.3 150.9 4.0 -7.1 6.2 20 20 A T - 0 0 117 -2,-0.3 2,-0.3 -5,-0.1 -6,-0.2 -0.766 31.2-176.7 -95.8 134.5 1.4 -8.6 3.8 21 21 A Y - 0 0 49 -8,-0.9 -8,-0.3 -2,-0.4 3,-0.1 -0.857 34.5-117.1-128.7 160.9 -1.2 -6.3 2.0 22 22 A A S S- 0 0 67 -2,-0.3 -11,-1.2 1,-0.2 2,-0.3 0.980 92.4 -8.2 -64.9 -61.0 -4.2 -6.9 -0.3 23 23 A N > - 0 0 16 -13,-0.2 4,-1.4 -11,-0.1 -1,-0.2 -0.909 67.3-115.2-129.0 162.5 -2.9 -5.0 -3.4 24 24 A S H > S+ 0 0 43 -2,-0.3 4,-1.8 2,-0.2 5,-0.1 0.887 114.8 55.7 -63.2 -41.0 0.1 -2.7 -4.0 25 25 A b H > S+ 0 0 16 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.919 103.1 55.4 -57.9 -48.2 -2.1 0.4 -4.7 26 26 A I H > S+ 0 0 62 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.895 105.7 51.9 -52.3 -45.9 -3.9 -0.1 -1.3 27 27 A A H X>S+ 0 0 0 -4,-1.4 5,-2.6 2,-0.2 4,-1.8 0.942 110.6 47.6 -59.7 -46.6 -0.5 0.1 0.5 28 28 A R H <5S+ 0 0 129 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.921 113.9 48.1 -57.7 -47.7 0.4 3.4 -1.3 29 29 A a H <5S+ 0 0 68 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.903 111.2 50.0 -56.3 -48.2 -3.1 4.8 -0.4 30 30 A N H <5S- 0 0 129 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.778 127.5 -95.7 -67.8 -30.1 -2.7 3.7 3.3 31 31 A G T <5S+ 0 0 66 -4,-1.8 2,-0.3 1,-0.4 -3,-0.2 0.597 84.9 112.0 123.3 22.3 0.8 5.4 3.6 32 32 A V < - 0 0 42 -5,-2.6 -1,-0.4 -6,-0.1 2,-0.1 -0.940 50.0-141.8-124.3 143.6 3.4 2.6 2.9 33 33 A S - 0 0 40 -2,-0.3 -17,-0.3 1,-0.1 -16,-0.2 -0.459 14.7-167.5 -97.5 170.0 5.9 2.2 -0.0 34 34 A I - 0 0 43 -2,-0.1 -20,-0.1 -19,-0.1 -1,-0.1 0.067 52.7-107.9-141.2 12.7 7.1 -1.0 -1.9 35 35 A K S S+ 0 0 170 1,-0.1 3,-0.2 2,-0.0 -2,-0.0 0.620 98.6 104.8 58.2 18.9 10.1 0.7 -3.9 36 36 A S > + 0 0 70 1,-0.1 3,-2.2 2,-0.1 -1,-0.1 0.027 27.4 126.9-116.7 22.2 7.8 0.3 -7.0 37 37 A E T 3 + 0 0 116 1,-0.3 3,-0.3 3,-0.0 -1,-0.1 0.698 67.3 66.8 -54.3 -22.8 6.7 4.0 -7.5 38 38 A G T 3 S+ 0 0 90 1,-0.2 -1,-0.3 -3,-0.2 2,-0.2 0.543 107.1 38.8 -77.0 -10.1 7.9 3.8 -11.1 39 39 A S S < S+ 0 0 101 -3,-2.2 -1,-0.2 0, 0.0 -3,-0.0 -0.740 81.5 128.0-146.1 89.9 5.1 1.3 -12.1 40 40 A C - 0 0 68 -3,-0.3 -3,-0.0 -2,-0.2 0, 0.0 -0.933 64.6-115.4-139.6 160.6 1.7 1.8 -10.5 41 41 A P S S+ 0 0 77 0, 0.0 2,-0.4 0, 0.0 -1,-0.0 0.648 79.4 114.7 -74.1 -14.6 -2.0 2.2 -11.5 42 42 A T + 0 0 101 1,-0.1 -2,-0.2 2,-0.0 -36,-0.0 -0.432 31.1 147.3 -60.7 112.7 -2.1 5.9 -10.3 43 43 A G 0 0 74 -2,-0.4 -1,-0.1 0, 0.0 0, 0.0 -0.429 360.0 360.0-156.6 68.7 -2.6 8.0 -13.5 44 44 A I 0 0 236 -2,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.472 360.0 360.0 -64.2 360.0 -4.6 11.3 -13.0