==== 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 2KMQ . 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) . 3897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 19 43.2 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 . 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 0 257 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.1 -17.8 5.3 8.5 2 2 A K - 0 0 206 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.600 360.0-177.5 -89.0 158.9 -16.9 4.0 5.0 3 3 A V - 0 0 138 -2,-0.2 2,-0.2 0, 0.0 26,-0.0 -0.975 30.3-102.8-152.6 147.3 -13.6 2.1 4.1 4 4 A a - 0 0 71 -2,-0.3 2,-0.8 25,-0.1 22,-0.0 -0.522 27.4-130.9 -72.9 140.6 -12.1 0.7 0.8 5 5 A A - 0 0 100 -2,-0.2 -1,-0.1 1,-0.0 21,-0.0 -0.810 26.4-129.1 -93.1 100.9 -12.3 -3.1 0.1 6 6 A C - 0 0 74 -2,-0.8 -1,-0.0 1,-0.1 15,-0.0 -0.249 25.3-122.0 -50.5 128.8 -8.8 -4.3 -0.9 7 7 A P - 0 0 64 0, 0.0 -1,-0.1 0, 0.0 15,-0.1 -0.194 18.0-110.5 -73.3 169.0 -8.8 -6.3 -4.2 8 8 A K S S+ 0 0 214 2,-0.0 -2,-0.1 14,-0.0 0, 0.0 0.315 73.6 126.9 -84.2 4.0 -7.5 -9.9 -4.7 9 9 A I - 0 0 101 1,-0.1 2,-0.1 2,-0.0 14,-0.0 -0.104 46.7-142.8 -61.1 160.1 -4.4 -8.8 -6.8 10 10 A L + 0 0 125 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 -0.432 65.4 67.6-115.7-172.8 -0.7 -9.8 -6.1 11 11 A K S S- 0 0 177 -2,-0.1 27,-0.2 12,-0.0 -1,-0.1 0.990 72.2-154.8 52.1 71.1 2.7 -8.0 -6.4 12 12 A P - 0 0 46 0, 0.0 26,-0.9 0, 0.0 10,-0.2 -0.059 5.7-146.9 -64.2 171.7 2.2 -5.4 -3.6 13 13 A V E -AB 21 37A 28 8,-2.9 8,-2.6 24,-0.2 2,-0.5 -0.787 15.8-105.0-134.4 172.5 4.0 -2.0 -3.4 14 14 A b E -AB 20 36A 9 22,-2.5 22,-2.0 -2,-0.2 21,-1.9 -0.927 28.7-145.6-111.5 118.9 5.3 0.5 -0.7 15 15 A G E > - B 0 34A 2 4,-2.5 3,-1.7 -2,-0.5 19,-0.2 -0.256 31.5-103.5 -71.6 169.7 3.4 3.8 0.0 16 16 A S T 3 S+ 0 0 73 17,-2.9 18,-0.1 1,-0.3 -1,-0.1 0.542 119.1 67.4 -79.2 -6.7 5.2 7.0 1.0 17 17 A D T 3 S- 0 0 123 16,-0.2 -1,-0.3 2,-0.2 17,-0.1 0.552 119.8-108.5 -82.2 -12.3 4.2 6.4 4.6 18 18 A G S < S+ 0 0 47 -3,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.768 80.5 116.2 87.4 31.0 6.6 3.4 4.6 19 19 A R - 0 0 167 -4,-0.2 -4,-2.5 20,-0.0 -1,-0.3 -0.872 65.8-103.2-127.2 155.7 4.0 0.6 4.7 20 20 A T E -A 14 0A 47 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.619 33.4-179.3 -82.5 140.5 2.9 -2.2 2.3 21 21 A Y E -A 13 0A 23 -8,-2.6 -8,-2.9 -2,-0.3 17,-0.1 -0.995 35.3-130.8-137.2 142.4 -0.2 -2.0 0.1 22 22 A A S S- 0 0 25 -2,-0.3 2,-0.3 -10,-0.2 -1,-0.1 0.769 92.9 -11.1 -62.1 -26.5 -1.6 -4.6 -2.4 23 23 A N S >> S- 0 0 55 -10,-0.1 4,-1.0 -11,-0.1 3,-1.0 -0.967 76.1 -94.1-157.6 173.2 -1.9 -1.7 -4.9 24 24 A S H 3> S+ 0 0 28 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.837 115.2 70.9 -59.1 -32.9 -1.7 2.2 -5.3 25 25 A C H 3> S+ 0 0 74 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.782 98.3 47.9 -54.8 -33.7 -5.6 2.3 -4.8 26 26 A I H <> S+ 0 0 27 -3,-1.0 4,-0.7 2,-0.2 -1,-0.2 0.926 108.1 50.8 -81.2 -48.2 -5.3 1.3 -1.1 27 27 A A H ><>S+ 0 0 0 -4,-1.0 5,-2.4 1,-0.2 3,-1.2 0.924 110.5 53.3 -52.5 -44.7 -2.5 3.8 -0.1 28 28 A R H ><5S+ 0 0 166 -4,-2.1 3,-1.6 1,-0.3 -2,-0.2 0.900 103.9 54.0 -59.8 -44.7 -4.7 6.5 -1.8 29 29 A a H 3<5S+ 0 0 61 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.593 109.8 49.5 -67.4 -10.3 -7.7 5.5 0.4 30 30 A N T <<5S- 0 0 109 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.317 122.2-106.9-104.9 2.1 -5.4 6.0 3.5 31 31 A G T < 5S+ 0 0 74 -3,-1.6 -3,-0.2 1,-0.3 2,-0.2 0.481 84.7 120.2 79.2 6.1 -4.2 9.5 2.3 32 32 A V < - 0 0 25 -5,-2.4 -1,-0.3 -6,-0.2 2,-0.3 -0.499 54.4-138.7 -87.5 162.3 -0.8 8.1 1.4 33 33 A S - 0 0 69 -2,-0.2 -17,-2.9 -3,-0.1 -16,-0.2 -0.886 28.1 -94.6-119.0 155.9 0.8 8.1 -2.1 34 34 A I E +B 15 0A 73 -2,-0.3 -19,-0.2 -19,-0.2 3,-0.1 -0.483 47.4 160.3 -68.1 140.1 2.8 5.4 -4.0 35 35 A K E + 0 0 155 -21,-1.9 2,-0.2 1,-0.5 -20,-0.2 0.640 57.3 1.9-125.4 -61.5 6.6 5.7 -3.6 36 36 A S E -B 14 0A 58 -22,-2.0 -22,-2.5 2,-0.1 -1,-0.5 -0.777 69.1-103.9-134.6 173.5 8.3 2.4 -4.3 37 37 A E E +B 13 0A 150 -24,-0.3 -24,-0.2 -2,-0.2 -26,-0.0 -0.508 69.3 33.2-104.9 165.9 7.6 -1.2 -5.5 38 38 A G S S- 0 0 29 -26,-0.9 2,-0.2 -2,-0.2 -17,-0.2 0.174 102.3 -47.1 70.2 166.6 7.5 -4.6 -3.8 39 39 A S - 0 0 84 -27,-0.1 -25,-0.2 -19,-0.1 -2,-0.1 -0.500 67.5-124.2 -61.0 127.1 6.3 -5.4 -0.2 40 40 A b - 0 0 37 -27,-0.4 -20,-0.2 -2,-0.2 -1,-0.1 -0.525 20.9-117.8 -77.9 142.8 8.0 -2.9 2.1 41 41 A P - 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -21,-0.0 -0.268 25.7-108.5 -72.1 167.4 10.2 -4.1 5.1 42 42 A T S S- 0 0 138 1,-0.1 -2,-0.0 -23,-0.0 -23,-0.0 0.582 73.9 -79.9 -71.5 -10.5 9.3 -3.4 8.8 43 43 A G 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.237 360.0 360.0 123.5 -6.3 12.4 -1.0 8.9 44 44 A I 0 0 212 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.954 360.0 360.0 -70.0 360.0 15.2 -3.6 9.3