==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 20-APR-05 1ZFI . COMPND 2 MOLECULE: METALLOCARBOXYPEPTIDASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR J.L.AROLAS,L.D'SILVA,G.M.POPOWICZ,F.X.AVILES,T.A.HOLAK, . 67 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4809.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 50.7 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 . 22 32.8 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 . 5 7.5 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 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 99 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 65.8 -16.0 -8.2 8.3 2 2 A S - 0 0 124 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.784 360.0 -66.5 58.2 27.5 -18.0 -10.6 6.2 3 3 A H - 0 0 183 1,-0.1 21,-0.0 2,-0.0 0, 0.0 0.713 62.7-149.8 63.0 125.3 -15.0 -10.9 3.9 4 4 A T - 0 0 84 1,-0.2 3,-0.1 3,-0.0 -1,-0.1 -0.945 11.2-116.7-128.5 149.4 -14.0 -7.7 2.0 5 5 A P - 0 0 100 0, 0.0 19,-0.3 0, 0.0 -1,-0.2 0.268 61.5 -45.8 -63.8-162.9 -12.3 -7.2 -1.5 6 6 A D - 0 0 73 17,-0.1 2,-0.3 15,-0.1 17,-0.2 -0.339 60.1-174.4 -69.7 151.9 -8.9 -5.6 -2.0 7 7 A E E -A 22 0A 86 15,-1.2 15,-2.7 -3,-0.1 2,-0.4 -0.994 13.1-141.1-150.6 141.8 -8.2 -2.4 -0.2 8 8 A S E -A 21 0A 8 30,-0.9 29,-1.9 13,-0.3 2,-0.4 -0.844 8.0-164.6-110.9 145.9 -5.3 0.1 -0.2 9 9 A F E -AB 20 36A 12 11,-2.6 11,-1.6 -2,-0.4 2,-0.9 -0.989 15.3-141.6-127.2 131.0 -3.6 2.1 2.6 10 10 A L E -AB 19 35A 44 25,-1.8 25,-1.0 -2,-0.4 9,-0.2 -0.806 25.1-161.3 -94.1 103.5 -1.3 5.1 2.1 11 11 A a E -AB 18 34A 2 7,-2.1 7,-1.6 -2,-0.9 2,-0.4 -0.534 2.0-149.6 -87.6 152.6 1.5 4.8 4.7 12 12 A Y E +AB 17 33A 115 21,-3.6 21,-1.1 5,-0.2 5,-0.2 -0.972 14.0 179.2-125.3 138.3 3.7 7.6 5.8 13 13 A Q E > -A 16 0A 18 3,-2.2 3,-1.2 -2,-0.4 19,-0.2 -0.923 48.6 -95.5-134.0 158.4 7.3 7.6 7.0 14 14 A P T 3 S+ 0 0 93 0, 0.0 18,-0.1 0, 0.0 3,-0.1 0.621 124.2 1.6 -46.9 -14.2 9.8 10.3 8.1 15 15 A D T 3 S+ 0 0 86 1,-0.1 50,-0.8 50,-0.0 2,-0.3 0.144 123.7 64.3-164.9 29.2 11.1 10.3 4.5 16 16 A Q E < -AC 13 64A 79 -3,-1.2 -3,-2.2 48,-0.3 2,-0.3 -0.977 52.2-150.5-153.9 165.6 9.0 7.8 2.5 17 17 A V E -AC 12 63A 27 46,-2.7 46,-1.8 -2,-0.3 2,-0.4 -0.992 11.1-166.1-144.0 131.2 5.5 7.0 1.1 18 18 A b E -AC 11 62A 14 -7,-1.6 -7,-2.1 -2,-0.3 2,-0.6 -0.969 5.6-164.1-124.4 135.8 4.0 3.7 0.4 19 19 A c E +AC 10 61A 0 42,-1.4 42,-1.7 -2,-0.4 2,-0.4 -0.945 20.4 169.5-117.0 111.1 0.8 2.8 -1.6 20 20 A F E -AC 9 60A 13 -11,-1.6 -11,-2.6 -2,-0.6 2,-0.7 -0.976 27.2-167.1-134.7 136.4 -0.6 -0.7 -1.1 21 21 A I E -AC 8 59A 5 38,-1.6 38,-1.2 -2,-0.4 -13,-0.3 -0.899 27.7-165.4-108.5 95.3 -3.8 -2.5 -2.1 22 22 A d E -AC 7 58A 0 -15,-2.7 -15,-1.2 -2,-0.7 36,-0.3 -0.122 19.9-144.3 -76.8-176.9 -3.8 -5.7 -0.1 23 23 A R E S- C 0 57A 133 34,-1.6 34,-1.5 -17,-0.2 -17,-0.1 -0.518 89.4 -14.4-144.7 62.9 -6.0 -8.8 -0.6 24 24 A G S S+ 0 0 57 1,-0.3 2,-0.2 -19,-0.3 34,-0.1 0.608 121.2 75.3 113.3 17.9 -6.7 -10.1 2.9 25 25 A A - 0 0 17 32,-0.2 -1,-0.3 -18,-0.1 -3,-0.1 -0.595 65.6-118.8-138.5-159.7 -4.2 -8.1 5.0 26 26 A A - 0 0 46 -2,-0.2 2,-0.7 -3,-0.1 29,-0.1 -0.813 41.7 -72.0-140.4 179.5 -3.3 -4.7 6.4 27 27 A P - 0 0 38 0, 0.0 -17,-0.0 0, 0.0 -19,-0.0 -0.697 41.9-143.2 -83.6 111.1 -0.7 -2.0 6.2 28 28 A L - 0 0 116 -2,-0.7 2,-0.1 -17,-0.0 -17,-0.0 -0.619 20.1-149.6 -75.6 111.7 2.6 -3.1 7.9 29 29 A P + 0 0 82 0, 0.0 4,-0.1 0, 0.0 -16,-0.1 -0.348 28.0 164.0 -79.1 161.8 4.0 0.0 9.7 30 30 A S S S- 0 0 99 3,-0.1 -17,-0.1 -2,-0.1 3,-0.0 0.479 77.2 -7.4-142.2 -52.1 7.7 0.6 10.3 31 31 A E S S+ 0 0 133 -19,-0.2 2,-0.2 2,-0.1 0, 0.0 0.046 124.9 11.6-145.7 30.5 8.5 4.3 11.2 32 32 A G S S- 0 0 40 -19,-0.2 -19,-0.2 -18,-0.1 2,-0.2 -0.703 79.9 -81.6-167.9-139.1 5.3 6.3 10.8 33 33 A E E -B 12 0A 120 -21,-1.1 -21,-3.6 -2,-0.2 2,-0.3 -0.639 26.9-139.5-136.7-165.3 1.6 5.8 10.2 34 34 A a E -B 11 0A 34 -23,-0.3 -23,-0.2 -2,-0.2 -25,-0.0 -0.958 5.2-149.9-155.7 170.0 -1.0 5.2 7.5 35 35 A N E -B 10 0A 110 -25,-1.0 -25,-1.8 -2,-0.3 2,-0.3 -0.956 31.7 -89.4-144.7 162.2 -4.5 6.2 6.3 36 36 A P E +B 9 0A 117 0, 0.0 -27,-0.2 0, 0.0 -29,-0.0 -0.576 51.1 152.1 -77.3 129.9 -7.5 4.7 4.4 37 37 A H - 0 0 80 -29,-1.9 -29,-0.3 -2,-0.3 -2,-0.1 -0.813 42.6-137.8-161.1 114.8 -7.5 5.1 0.6 38 38 A P S S- 0 0 103 0, 0.0 -30,-0.9 0, 0.0 2,-0.2 0.882 77.5 -38.5 -35.5 -68.4 -9.1 2.8 -2.0 39 39 A T - 0 0 49 -32,-0.1 -19,-0.1 -31,-0.1 -29,-0.0 -0.546 61.0-110.0-141.1-154.6 -6.1 2.9 -4.4 40 40 A A > - 0 0 8 -2,-0.2 4,-1.2 -21,-0.1 5,-0.2 -0.953 2.3-151.2-156.2 133.2 -3.5 5.3 -5.8 41 41 A P H > S+ 0 0 97 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.751 104.6 47.3 -74.4 -23.7 -2.8 6.9 -9.2 42 42 A W H > S+ 0 0 75 2,-0.2 4,-1.2 3,-0.1 5,-0.4 0.860 100.4 65.7 -85.0 -38.3 1.0 7.0 -8.5 43 43 A c H >> S+ 0 0 4 1,-0.2 4,-2.8 2,-0.2 3,-1.3 0.951 114.6 31.4 -46.0 -59.3 1.2 3.4 -7.3 44 44 A R H 3< S+ 0 0 184 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.874 109.8 71.1 -66.9 -36.1 0.2 2.2 -10.9 45 45 A E H 3< S+ 0 0 166 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.686 121.5 9.5 -55.2 -17.3 2.1 5.3 -12.3 46 46 A G H << S+ 0 0 71 -3,-1.3 -2,-0.2 -4,-1.2 -1,-0.2 0.649 133.0 23.3-133.4 -31.4 5.4 3.7 -11.3 47 47 A A < - 0 0 31 -4,-2.8 -3,-0.1 -5,-0.4 14,-0.1 0.489 62.6-147.6-103.8-115.4 5.0 0.1 -10.2 48 48 A V - 0 0 111 1,-0.2 2,-0.2 -5,-0.1 13,-0.1 -0.213 52.3 -27.9 175.5 -73.6 2.3 -2.4 -11.0 49 49 A E - 0 0 97 11,-0.2 10,-0.2 10,-0.1 2,-0.2 -0.790 37.2-160.0-151.4-166.9 1.3 -5.0 -8.4 50 50 A W + 0 0 91 8,-0.4 9,-0.2 -2,-0.2 3,-0.1 -0.598 11.9 171.0-154.7-146.1 2.2 -7.2 -5.4 51 51 A V + 0 0 50 -2,-0.2 2,-1.3 5,-0.1 7,-0.2 -0.158 51.1 98.8 153.1 -49.7 0.9 -10.4 -3.8 52 52 A P + 0 0 96 0, 0.0 2,-0.4 0, 0.0 5,-0.2 -0.548 42.9 147.3 -75.4 92.2 3.4 -11.7 -1.1 53 53 A Y - 0 0 29 -2,-1.3 3,-0.3 3,-1.3 -30,-0.0 -0.990 51.0-126.5-128.0 130.0 2.1 -10.5 2.3 54 54 A S S S+ 0 0 131 -2,-0.4 -1,-0.2 1,-0.3 3,-0.0 0.881 109.2 27.2 -36.2 -70.0 2.6 -12.5 5.5 55 55 A T S S- 0 0 105 -29,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.700 136.6 -17.6 -73.3 -19.3 -1.0 -12.5 6.7 56 56 A G S S- 0 0 21 -3,-0.3 -3,-1.3 -30,-0.1 2,-0.4 -0.910 78.3 -70.3-164.1-168.3 -2.5 -12.3 3.1 57 57 A Q E +C 23 0A 93 -34,-1.5 -34,-1.6 -2,-0.2 -32,-0.2 -0.858 48.1 178.9-103.4 136.6 -2.0 -11.4 -0.7 58 58 A d E -C 22 0A 2 -2,-0.4 -8,-0.4 -36,-0.3 -36,-0.3 -0.589 18.3-149.2-123.9-172.3 -1.6 -7.8 -1.6 59 59 A R E +C 21 0A 53 -38,-1.2 -38,-1.6 -9,-0.2 2,-0.3 -0.749 50.1 60.5-166.0 111.4 -1.0 -5.6 -4.8 60 60 A T E -C 20 0A 6 -2,-0.2 2,-0.2 -40,-0.2 -11,-0.2 -0.980 60.2-101.5 164.0-161.0 0.9 -2.3 -5.1 61 61 A T E -C 19 0A 39 -42,-1.7 -42,-1.4 -2,-0.3 2,-0.3 -0.812 14.4-129.7-144.4-173.9 4.4 -0.6 -4.6 62 62 A b E +C 18 0A 66 -2,-0.2 -44,-0.2 -44,-0.2 -2,-0.0 -0.980 24.9 159.0-143.8 153.1 6.6 1.6 -2.4 63 63 A I E -C 17 0A 66 -46,-1.8 -46,-2.7 -2,-0.3 3,-0.0 -0.982 37.4 -93.7-166.7 163.4 8.8 4.7 -2.9 64 64 A P E -C 16 0A 63 0, 0.0 -48,-0.3 0, 0.0 -47,-0.2 0.247 57.8 -74.4 -66.1-161.7 10.5 7.6 -1.1 65 65 A Y - 0 0 57 -50,-0.8 -48,-0.1 2,-0.2 -50,-0.0 0.385 69.4 -67.3 -75.5-144.7 9.0 11.1 -0.9 66 66 A V 0 0 143 -50,-0.1 -1,-0.0 -3,-0.0 -50,-0.0 0.762 360.0 360.0 -82.4 -27.1 8.8 13.6 -3.8 67 67 A E 0 0 215 0, 0.0 -2,-0.2 0, 0.0 -1,-0.0 -0.437 360.0 360.0 -59.8 360.0 12.6 14.0 -3.9