==== 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 2KMP . 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) . 4019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 20 45.5 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 . 8 18.2 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 . 1 2.3 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 . 2 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 2.3 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 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 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 1 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 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 K 0 0 259 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 83.7 -20.5 3.9 7.1 2 2 A K - 0 0 185 2,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.969 360.0-126.4-143.1 159.7 -19.8 4.4 3.4 3 3 A V S S+ 0 0 155 -2,-0.3 2,-0.2 2,-0.0 -1,-0.1 0.763 93.9 73.6 -74.9 -28.4 -21.0 3.1 -0.0 4 4 A C - 0 0 99 -3,-0.0 2,-0.3 0, 0.0 -2,-0.2 -0.555 62.6-172.7 -82.6 152.5 -17.4 2.2 -1.0 5 5 A A - 0 0 101 -2,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.975 21.7-124.4-146.8 131.7 -15.4 -0.7 0.5 6 6 A a - 0 0 63 -2,-0.3 2,-0.1 1,-0.1 0, 0.0 -0.325 41.0 -94.6 -64.6 154.8 -11.7 -1.7 0.1 7 7 A P - 0 0 69 0, 0.0 19,-0.1 0, 0.0 -1,-0.1 -0.366 17.5-148.6 -74.9 155.0 -10.8 -5.2 -1.2 8 8 A K + 0 0 212 -2,-0.1 2,-0.1 2,-0.1 -2,-0.0 0.251 55.7 125.6-104.6 5.4 -10.0 -8.2 1.1 9 9 A I S S- 0 0 108 1,-0.1 2,-1.7 2,-0.1 0, 0.0 -0.412 71.2-114.7 -70.2 143.1 -7.5 -9.9 -1.3 10 10 A L S S+ 0 0 157 -2,-0.1 13,-0.1 1,-0.1 -1,-0.1 -0.568 71.0 125.9 -80.7 75.0 -4.0 -10.7 -0.1 11 11 A K - 0 0 132 -2,-1.7 13,-0.4 11,-0.8 -1,-0.1 -0.565 38.7-174.8-133.6 68.2 -2.0 -8.3 -2.4 12 12 A P - 0 0 35 0, 0.0 26,-2.2 0, 0.0 2,-0.3 -0.095 3.7-159.8 -67.6 166.0 0.2 -6.1 -0.2 13 13 A V E -AB 21 37A 5 8,-1.4 8,-1.6 24,-0.2 2,-0.6 -0.976 22.0-118.5-142.9 152.2 2.4 -3.2 -1.4 14 14 A b E -AB 20 36A 10 22,-2.2 21,-2.7 24,-0.5 22,-1.6 -0.870 34.2-146.9 -90.6 118.2 5.4 -1.1 -0.3 15 15 A G E > - B 0 34A 1 4,-2.6 3,-2.2 -2,-0.6 19,-0.2 -0.396 29.0-102.9 -75.6 165.0 4.3 2.6 0.0 16 16 A S T 3 S+ 0 0 67 17,-2.0 18,-0.1 1,-0.3 -1,-0.1 0.719 122.2 64.5 -67.4 -16.0 6.8 5.5 -0.7 17 17 A D T 3 S- 0 0 130 16,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.526 119.3-112.5 -73.3 -9.3 7.3 5.9 3.1 18 18 A G S < S+ 0 0 52 -3,-2.2 -2,-0.1 1,-0.3 2,-0.1 0.371 78.0 125.9 85.6 -1.6 8.9 2.4 3.0 19 19 A R - 0 0 176 20,-0.0 -4,-2.6 -5,-0.0 2,-0.4 -0.450 55.8-132.1 -72.3 159.4 6.0 0.8 5.1 20 20 A T E -A 14 0A 48 -6,-0.2 2,-0.2 -2,-0.1 -6,-0.2 -0.967 22.3-172.8-114.6 131.2 4.0 -2.2 3.9 21 21 A Y E -A 13 0A 44 -8,-1.6 -8,-1.4 -2,-0.4 3,-0.0 -0.756 38.1-104.3-118.1 166.6 0.2 -2.3 4.0 22 22 A A S S- 0 0 63 -2,-0.2 -11,-0.8 -10,-0.2 2,-0.3 0.734 93.2 -16.1 -70.7 -24.2 -2.3 -5.2 3.3 23 23 A N S > S- 0 0 21 -13,-0.1 4,-1.7 -11,-0.1 -10,-0.2 -0.951 77.2 -86.1-165.1 176.3 -3.4 -3.9 -0.2 24 24 A S H > S+ 0 0 42 -13,-0.4 4,-2.4 -2,-0.3 5,-0.2 0.848 119.1 57.8 -65.3 -34.6 -3.3 -0.8 -2.4 25 25 A a H > S+ 0 0 30 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.891 108.0 44.7 -62.3 -45.7 -6.6 0.7 -1.0 26 26 A I H > S+ 0 0 70 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.897 111.7 54.0 -70.0 -39.4 -5.3 0.8 2.6 27 27 A A H ><>S+ 0 0 1 -4,-1.7 3,-1.3 1,-0.2 5,-1.0 0.961 111.1 44.9 -55.0 -54.9 -2.0 2.3 1.4 28 28 A R H ><5S+ 0 0 171 -4,-2.4 3,-2.2 1,-0.2 -2,-0.2 0.834 101.9 66.9 -63.2 -32.2 -3.8 5.1 -0.5 29 29 A C H 3<5S+ 0 0 92 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.714 94.0 59.6 -62.8 -20.2 -6.2 5.7 2.6 30 30 A N T <<5S- 0 0 99 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.457 124.7-105.9 -80.9 -2.8 -3.0 6.9 4.5 31 31 A G T < 5S+ 0 0 74 -3,-2.2 2,-0.3 1,-0.3 -3,-0.2 0.622 85.5 108.3 88.8 16.3 -2.6 9.7 1.7 32 32 A V < - 0 0 31 -5,-1.0 -1,-0.3 -4,-0.0 -2,-0.2 -0.919 62.0-123.2-129.8 149.0 0.4 8.0 0.0 33 33 A S - 0 0 84 -2,-0.3 -17,-2.0 -3,-0.1 2,-0.4 -0.479 34.0 -97.8 -85.2 158.3 1.1 6.1 -3.3 34 34 A I E -B 15 0A 75 -19,-0.2 -19,-0.3 -2,-0.2 3,-0.1 -0.631 23.5-165.9 -74.7 124.8 2.5 2.6 -3.8 35 35 A K E S- 0 0 155 -21,-2.7 2,-0.3 -2,-0.4 -20,-0.2 0.851 74.3 -19.1 -76.1 -39.9 6.3 2.5 -4.5 36 36 A S E S-B 14 0A 58 -22,-1.6 -22,-2.2 2,-0.2 -1,-0.3 -0.979 72.9 -92.6-159.0 162.9 6.0 -1.2 -5.7 37 37 A E E S+B 13 0A 178 -2,-0.3 -24,-0.2 -24,-0.2 -14,-0.0 -0.467 86.2 28.7 -74.9 152.4 3.8 -4.3 -5.5 38 38 A G S S- 0 0 31 -26,-2.2 -24,-0.5 -2,-0.1 -2,-0.2 0.120 103.9 -55.3 78.2 162.4 4.4 -6.9 -2.8 39 39 A S - 0 0 86 -26,-0.2 -25,-0.2 -19,-0.1 -19,-0.1 -0.398 64.1-119.9 -59.9 148.0 5.9 -6.5 0.7 40 40 A b - 0 0 27 -27,-0.2 2,-0.4 -22,-0.1 -1,-0.1 -0.653 23.0 -96.7-100.6 153.4 9.3 -4.7 0.7 41 41 A P > - 0 0 89 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 -0.505 21.4-156.6 -71.6 122.6 12.7 -5.9 1.9 42 42 A T T 3 S+ 0 0 149 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 0.602 84.9 76.3 -72.4 -12.3 13.6 -4.6 5.5 43 43 A G T 3 0 0 81 1,-0.1 -1,-0.2 0, 0.0 0, 0.0 0.346 360.0 360.0 -83.2 2.1 17.3 -5.1 4.8 44 44 A I < 0 0 204 -3,-1.0 -2,-0.2 0, 0.0 -1,-0.1 0.666 360.0 360.0-122.5 360.0 17.6 -1.9 2.6