==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 13-JAN-00 1DTV . COMPND 2 MOLECULE: CARBOXYPEPTIDASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR D.REVERTER,C.FERNANDEZ-CATALAN,W.BODE,T.A.HOLAK,F.X.AVILES . 67 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 53.7 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 . 23 34.3 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 . 2 3.0 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 . 9 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 6.0 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+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 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 G 0 0 135 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -28.5 39.5 23.5 1.8 2 2 A S - 0 0 109 1,-0.1 2,-0.4 0, 0.0 0, 0.0 -0.297 360.0 -44.3-112.0-160.5 42.4 22.4 4.1 3 3 A H - 0 0 188 -2,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.539 61.2-129.6 -70.8 122.0 45.1 19.8 3.8 4 4 A T - 0 0 108 -2,-0.4 2,-0.1 19,-0.1 -1,-0.1 -0.574 22.1-127.0 -74.9 133.1 43.5 16.5 2.6 5 5 A P - 0 0 100 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.403 17.7-133.6 -75.9 153.5 44.4 13.5 4.8 6 6 A D - 0 0 79 -2,-0.1 17,-0.2 17,-0.1 2,-0.2 -0.791 19.0-162.7-107.8 153.1 45.9 10.4 3.3 7 7 A E E -A 22 0A 104 15,-2.0 15,-1.1 -2,-0.3 2,-0.4 -0.529 9.7-132.4-118.2-169.7 44.8 6.9 4.1 8 8 A S E -A 21 0A 9 13,-0.3 29,-2.4 -2,-0.2 2,-0.5 -0.979 10.0-165.0-150.8 135.3 46.2 3.5 3.6 9 9 A F E -AB 20 36A 43 11,-2.3 11,-1.9 -2,-0.4 2,-0.7 -0.976 13.7-146.6-122.6 127.9 44.7 0.4 2.3 10 10 A L E -AB 19 35A 5 25,-2.6 25,-1.4 -2,-0.5 2,-0.6 -0.822 9.2-149.9 -95.3 120.6 46.4 -2.8 2.9 11 11 A a E -AB 18 34A 5 7,-3.1 7,-2.0 -2,-0.7 2,-0.4 -0.780 21.8-152.9 -89.1 122.8 45.9 -5.2 -0.0 12 12 A Y E +AB 17 33A 68 21,-2.5 21,-1.7 -2,-0.6 5,-0.2 -0.834 21.6 175.4-109.1 144.4 46.0 -8.6 1.4 13 13 A Q E > -A 16 0A 41 3,-1.7 3,-1.4 -2,-0.4 53,-0.2 -0.973 46.0-110.7-136.6 144.9 47.0 -11.9 -0.1 14 14 A P T 3 S+ 0 0 98 0, 0.0 3,-0.1 0, 0.0 18,-0.1 0.649 121.5 18.6 -57.3 -9.0 47.2 -15.2 1.7 15 15 A D T 3 S+ 0 0 62 1,-0.3 2,-0.3 52,-0.2 52,-0.2 0.210 128.5 43.5-143.9 15.6 51.0 -15.0 1.2 16 16 A Q E < -A 13 0A 83 -3,-1.4 -3,-1.7 48,-0.2 2,-0.4 -0.955 52.9-169.7-161.7 140.9 51.6 -11.3 0.4 17 17 A V E -AC 12 63A 0 46,-1.9 46,-2.1 -2,-0.3 2,-0.5 -0.958 3.3-170.9-138.7 121.4 50.4 -7.9 1.7 18 18 A b E -AC 11 62A 11 -7,-2.0 -7,-3.1 -2,-0.4 2,-0.4 -0.926 9.8-155.4-112.7 124.6 51.1 -4.6 0.1 19 19 A c E -AC 10 61A 2 42,-2.0 42,-1.9 -2,-0.5 2,-0.4 -0.803 12.8-173.5-100.4 138.1 50.2 -1.4 2.0 20 20 A F E -AC 9 60A 28 -11,-1.9 -11,-2.3 -2,-0.4 2,-0.6 -0.984 16.8-149.2-130.2 140.9 49.4 1.7 0.0 21 21 A I E -AC 8 59A 16 38,-0.9 38,-2.0 -2,-0.4 2,-0.4 -0.910 21.5-168.2-109.2 123.7 48.8 5.3 1.2 22 22 A d E -AC 7 58A 4 -15,-1.1 -15,-2.0 -2,-0.6 36,-0.2 -0.885 23.9-165.2-113.6 145.0 46.5 7.3 -1.1 23 23 A R S S+ 0 0 123 34,-2.0 35,-0.1 -2,-0.4 3,-0.1 0.021 94.6 4.7-113.6 30.0 45.7 11.0 -1.2 24 24 A G S S+ 0 0 54 1,-0.4 2,-0.2 33,-0.3 34,-0.1 0.261 129.4 0.5-175.6 -32.0 42.6 10.6 -3.4 25 25 A A S S- 0 0 15 32,-0.4 -1,-0.4 -18,-0.1 -18,-0.2 -0.565 70.2 -98.2-145.7-148.9 41.7 7.0 -4.1 26 26 A A - 0 0 27 -2,-0.2 29,-0.2 -3,-0.1 30,-0.2 -0.740 43.6 -78.4-135.1-176.1 42.9 3.4 -3.3 27 27 A P - 0 0 7 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 -0.402 48.0-104.1 -83.2 164.4 44.9 0.6 -5.0 28 28 A L - 0 0 109 -2,-0.1 2,-0.9 5,-0.0 3,-0.1 -0.820 32.7-139.2 -94.7 111.5 43.4 -1.5 -7.8 29 29 A P + 0 0 80 0, 0.0 5,-0.1 0, 0.0 -1,-0.0 -0.572 52.3 133.2 -73.2 103.2 42.7 -5.0 -6.3 30 30 A S S S+ 0 0 124 -2,-0.9 3,-0.1 3,-0.1 -2,-0.0 0.344 73.1 42.0-131.1 1.6 43.7 -7.6 -8.9 31 31 A E S S- 0 0 91 -3,-0.1 2,-0.3 -19,-0.0 -3,-0.0 0.230 131.2 -40.5-132.1 11.7 45.7 -10.0 -6.8 32 32 A G S S- 0 0 48 -19,-0.1 2,-0.3 -18,-0.1 -19,-0.2 -0.804 85.1 -56.0 166.2-120.3 43.6 -10.2 -3.6 33 33 A E E -B 12 0A 126 -21,-1.7 -21,-2.5 -2,-0.3 2,-0.3 -0.932 35.6-151.1-147.9 170.9 41.7 -7.6 -1.6 34 34 A a E +B 11 0A 22 -23,-0.3 -23,-0.3 -2,-0.3 -15,-0.1 -0.999 16.3 163.9-150.5 147.0 42.4 -4.2 0.1 35 35 A N E -B 10 0A 106 -25,-1.4 -25,-2.6 -2,-0.3 2,-0.1 -0.966 48.4 -64.5-154.2 167.9 40.9 -2.3 3.0 36 36 A P E +B 9 0A 94 0, 0.0 -27,-0.2 0, 0.0 -29,-0.0 -0.350 58.2 176.5 -62.1 128.6 41.7 0.6 5.4 37 37 A H - 0 0 63 -29,-2.4 -29,-0.1 1,-0.2 -3,-0.0 -0.978 33.3-130.2-134.7 153.1 44.7 -0.2 7.7 38 38 A P - 0 0 98 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.560 51.5 -96.6 -69.1-129.5 46.7 1.5 10.3 39 39 A T - 0 0 41 4,-0.0 -20,-0.0 -20,-0.0 -31,-0.0 -0.694 29.0-157.5-162.4 107.4 50.4 1.1 9.4 40 40 A A > - 0 0 37 -2,-0.2 4,-1.3 1,-0.1 5,-0.2 -0.006 44.8 -94.9 -67.8-172.3 52.9 -1.5 10.7 41 41 A P H > S+ 0 0 102 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.780 126.2 55.1 -78.3 -26.6 56.6 -0.7 10.5 42 42 A W H > S+ 0 0 54 2,-0.2 4,-1.8 3,-0.2 5,-0.3 0.829 103.2 56.6 -75.3 -30.1 56.9 -2.5 7.2 43 43 A c H > S+ 0 0 1 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.982 116.6 32.4 -64.3 -57.2 54.1 -0.4 5.6 44 44 A R H < S+ 0 0 150 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.855 119.9 54.3 -69.7 -34.6 55.8 2.9 6.3 45 45 A E H < S+ 0 0 162 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.792 118.7 31.3 -73.0 -27.8 59.3 1.5 5.9 46 46 A G H < S+ 0 0 36 -4,-1.8 2,-1.2 1,-0.1 -2,-0.2 0.616 103.4 77.9-106.7 -13.2 58.7 -0.1 2.4 47 47 A A < + 0 0 2 -4,-1.6 14,-0.2 -5,-0.3 -1,-0.1 -0.717 50.5 133.8 -98.0 90.4 56.2 2.4 1.0 48 48 A V + 0 0 125 -2,-1.2 2,-0.2 12,-0.3 -1,-0.1 -0.284 52.8 59.8-132.1 51.2 58.3 5.4 -0.0 49 49 A E - 0 0 109 2,-0.0 2,-0.3 12,-0.0 10,-0.1 -0.778 64.9-133.6-152.1-163.8 57.2 6.3 -3.5 50 50 A W - 0 0 102 -2,-0.2 9,-0.2 9,-0.1 -28,-0.1 -0.976 15.7-177.4-161.9 149.8 54.0 7.5 -5.3 51 51 A V - 0 0 78 7,-0.4 7,-2.2 -2,-0.3 2,-0.6 -0.995 37.2 -97.9-153.8 149.5 52.1 6.6 -8.6 52 52 A P E -D 57 0B 101 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.557 47.3-176.2 -73.0 113.6 49.0 7.7 -10.5 53 53 A Y E > -D 56 0B 43 3,-2.5 3,-1.4 -2,-0.6 6,-0.0 -0.754 39.1 -82.9-111.4 158.5 46.1 5.4 -9.6 54 54 A S T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.3 -29,-0.0 0.767 121.3 10.2 -20.8 -90.6 42.5 5.3 -10.9 55 55 A T T 3 S- 0 0 102 -29,-0.2 -1,-0.3 -3,-0.0 2,-0.3 0.410 139.5 -21.2 -84.7 8.0 40.7 7.9 -8.8 56 56 A G E < S-D 53 0B 11 -3,-1.4 -3,-2.5 -30,-0.2 2,-0.4 -0.877 85.5 -57.0-175.4-150.8 43.9 9.3 -7.3 57 57 A Q E +D 52 0B 51 -5,-0.3 -34,-2.0 -2,-0.3 2,-0.4 -0.976 46.9 176.2-122.4 128.7 47.6 8.8 -6.5 58 58 A d E -C 22 0A 5 -7,-2.2 -7,-0.4 -2,-0.4 2,-0.3 -0.991 14.1-160.2-133.5 142.3 48.6 5.9 -4.3 59 59 A R E -C 21 0A 54 -38,-2.0 -38,-0.9 -2,-0.4 2,-0.3 -0.738 19.2-176.1-113.7 164.1 52.0 4.6 -3.2 60 60 A T E -C 20 0A 38 -2,-0.3 -12,-0.3 -40,-0.3 2,-0.3 -0.999 21.7-165.6-160.1 162.2 52.7 1.1 -1.9 61 61 A T E -C 19 0A 18 -42,-1.9 -42,-2.0 -2,-0.3 2,-0.4 -0.980 17.4-145.6-142.8 152.3 55.0 -1.5 -0.5 62 62 A b E -C 18 0A 52 -2,-0.3 -44,-0.3 -44,-0.3 -2,-0.0 -0.938 13.6-172.9-128.9 150.9 54.7 -5.2 -0.1 63 63 A I E -C 17 0A 27 -46,-2.1 -46,-1.9 -2,-0.4 2,-0.8 -0.953 31.0-110.8-137.9 159.3 55.9 -7.6 2.5 64 64 A P + 0 0 106 0, 0.0 -48,-0.2 0, 0.0 -49,-0.0 -0.767 52.8 148.4 -87.4 105.9 56.1 -11.3 3.2 65 65 A Y S S- 0 0 64 -2,-0.8 -50,-0.0 -50,-0.1 0, 0.0 0.437 70.3 -7.6-109.9-110.4 53.7 -12.1 6.1 66 66 A V 0 0 102 -53,-0.2 -50,-0.1 -50,-0.0 -1,-0.0 0.177 360.0 360.0 -76.2 26.4 51.7 -15.3 6.6 67 67 A E 0 0 159 -52,-0.2 -52,-0.2 -54,-0.0 -51,-0.0 -0.468 360.0 360.0 -69.6 360.0 53.0 -16.4 3.2