==== 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 1ZFL . 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 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4566.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 38.8 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 . 13 19.4 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.5 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 . 2 3.0 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 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 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 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 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 0 121 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.5 -0.6 10.2 -12.6 2 2 A S - 0 0 123 1,-0.1 2,-0.1 25,-0.0 28,-0.1 -0.675 360.0-127.7-104.9 160.5 -2.7 7.3 -11.3 3 3 A H - 0 0 57 -2,-0.2 32,-0.1 26,-0.2 -1,-0.1 -0.318 26.0-101.2 -96.5-178.1 -1.7 3.8 -10.3 4 4 A T - 0 0 79 -2,-0.1 3,-0.3 22,-0.0 2,-0.2 -0.880 32.7-145.7-111.3 102.0 -3.0 0.4 -11.3 5 5 A P + 0 0 48 0, 0.0 18,-0.2 0, 0.0 3,-0.1 -0.431 53.1 116.4 -67.6 133.7 -5.3 -1.1 -8.6 6 6 A D S S- 0 0 103 16,-1.5 17,-0.2 1,-0.4 2,-0.2 0.291 81.8 -58.2-165.7 -28.9 -5.1 -4.9 -8.3 7 7 A E S S+ 0 0 68 -3,-0.3 -1,-0.4 15,-0.1 32,-0.1 -0.830 100.8 24.0 172.4-131.8 -3.8 -5.7 -4.8 8 8 A S - 0 0 4 30,-1.7 29,-1.7 13,-0.3 2,-0.4 -0.360 59.6-170.8 -64.9 138.1 -0.7 -4.8 -2.8 9 9 A F E -AB 20 36A 13 11,-3.1 11,-1.8 27,-0.2 2,-1.7 -0.992 26.3-125.6-138.9 126.5 1.1 -1.6 -3.8 10 10 A L E -AB 19 35A 61 25,-1.6 25,-1.7 -2,-0.4 24,-1.7 -0.522 34.5-168.7 -74.0 84.3 4.5 -0.4 -2.6 11 11 A a E -A 18 0A 9 7,-1.8 7,-1.4 -2,-1.7 2,-0.4 -0.402 0.5-163.5 -72.5 146.8 3.7 3.1 -1.4 12 12 A Y E -A 17 0A 100 21,-0.3 21,-0.5 5,-0.2 5,-0.2 -0.999 7.9-172.5-138.6 137.7 6.5 5.4 -0.6 13 13 A Q E > -A 16 0A 61 3,-2.5 3,-1.1 -2,-0.4 19,-0.1 -0.914 39.9-114.1-126.5 155.4 6.7 8.7 1.4 14 14 A P T 3 S+ 0 0 82 0, 0.0 3,-0.1 0, 0.0 18,-0.1 0.524 122.4 23.2 -62.8 -2.1 9.4 11.2 2.0 15 15 A D T 3 S+ 0 0 86 1,-0.4 2,-0.3 52,-0.2 50,-0.1 0.250 129.0 18.5-147.5 12.9 9.3 10.0 5.6 16 16 A Q E < -A 13 0A 65 -3,-1.1 -3,-2.5 48,-0.1 2,-0.4 -0.927 58.3-128.9-178.7 155.1 7.8 6.5 5.6 17 17 A V E -AC 12 63A 24 46,-1.9 46,-2.0 -2,-0.3 2,-0.4 -0.939 26.3-179.7-118.2 137.2 7.0 3.4 3.5 18 18 A b E -AC 11 62A 2 -7,-1.4 -7,-1.8 -2,-0.4 2,-0.6 -0.999 19.8-146.7-139.8 141.7 3.5 1.7 3.4 19 19 A c E -AC 10 61A 0 42,-3.0 42,-2.0 -2,-0.4 2,-0.2 -0.914 21.3-177.3-111.7 113.9 2.1 -1.3 1.7 20 20 A F E -A 9 0A 26 -11,-1.8 -11,-3.1 -2,-0.6 2,-0.3 -0.690 8.1-155.2-104.5 158.4 -1.6 -1.1 0.7 21 21 A I + 0 0 19 -13,-0.3 -13,-0.3 -2,-0.2 2,-0.2 -0.992 31.6 114.7-137.6 144.7 -3.8 -3.8 -1.0 22 22 A C - 0 0 1 -2,-0.3 -16,-1.5 35,-0.2 -15,-0.1 -0.821 35.3-155.4 168.0 156.1 -6.9 -3.7 -3.2 23 23 A R S S+ 0 0 170 -17,-0.2 -16,-0.1 -2,-0.2 -1,-0.1 0.656 94.5 32.0-122.3 -29.0 -8.0 -4.6 -6.8 24 24 A G S S+ 0 0 49 -18,-0.1 2,-0.0 2,-0.0 -2,-0.0 0.326 105.2 83.3-111.3 6.7 -11.0 -2.4 -7.5 25 25 A A + 0 0 4 1,-0.1 3,-0.1 -18,-0.0 -3,-0.1 -0.036 41.0 166.5 -92.4-161.4 -10.0 0.7 -5.5 26 26 A A + 0 0 52 1,-0.2 2,-0.4 -22,-0.1 -23,-0.1 0.013 39.5 104.9-175.9 -63.8 -7.7 3.6 -6.4 27 27 A P + 0 0 96 0, 0.0 -1,-0.2 0, 0.0 27,-0.1 -0.189 65.6 78.2 -45.9 98.3 -7.7 6.7 -4.2 28 28 A L + 0 0 54 -2,-0.4 2,-0.5 1,-0.3 -3,-0.0 0.159 67.8 73.7-168.4 -54.4 -4.4 6.2 -2.3 29 29 A P + 0 0 21 0, 0.0 -1,-0.3 0, 0.0 -26,-0.2 -0.695 52.2 112.2 -85.1 124.1 -1.3 7.2 -4.3 30 30 A S S S+ 0 0 117 -2,-0.5 4,-0.0 3,-0.2 3,-0.0 0.345 80.3 28.0-151.4 -58.0 -0.7 10.9 -4.7 31 31 A E S S+ 0 0 161 2,-0.1 2,-0.3 1,-0.0 0, 0.0 -0.077 124.4 19.0-107.8 33.8 2.3 12.3 -2.9 32 32 A G S S- 0 0 28 -19,-0.1 -19,-0.2 1,-0.1 -2,-0.2 -0.960 91.1 -64.1 176.3 166.8 4.4 9.1 -2.9 33 33 A E + 0 0 90 -21,-0.5 -22,-0.3 -2,-0.3 -21,-0.3 0.350 38.3 155.4 -51.2-165.6 5.0 5.7 -4.4 34 34 A a - 0 0 0 -24,-1.7 -23,-0.4 -23,-0.4 3,-0.2 0.317 33.2-172.0 140.8 34.1 2.5 2.7 -4.2 35 35 A N E -B 10 0A 81 -25,-1.7 -25,-1.6 -26,-0.2 2,-0.6 -0.054 38.0 -80.9 -53.0 154.8 3.8 0.9 -7.3 36 36 A P E +B 9 0A 84 0, 0.0 -27,-0.2 0, 0.0 -1,-0.2 -0.434 69.0 146.7 -62.1 106.9 2.0 -2.2 -8.8 37 37 A H - 0 0 69 -29,-1.7 -31,-0.0 -2,-0.6 -2,-0.0 -0.650 36.7-158.7-149.5 86.5 3.2 -5.0 -6.6 38 38 A P S S- 0 0 82 0, 0.0 -30,-1.7 0, 0.0 2,-0.2 0.797 78.1 -16.2 -29.0 -56.2 0.7 -7.9 -6.0 39 39 A T - 0 0 63 -32,-0.1 -29,-0.1 -31,-0.1 -32,-0.0 -0.512 68.2-163.5-135.0-157.8 2.5 -9.0 -2.8 40 40 A A > - 0 0 9 -2,-0.2 4,-0.7 -31,-0.0 -21,-0.0 -0.976 42.1 -82.2 179.4 173.4 5.9 -8.5 -1.2 41 41 A P T 4 S+ 0 0 113 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.001 126.3 18.0 -84.0 30.6 8.5 -9.7 1.5 42 42 A W T >> S+ 0 0 50 3,-0.0 4,-0.9 19,-0.0 3,-0.7 0.275 101.0 82.5-164.3 -38.9 6.6 -7.8 4.2 43 43 A c T 34 S+ 0 0 12 1,-0.3 4,-0.3 2,-0.2 17,-0.1 0.818 102.5 44.9 -49.5 -31.8 3.0 -7.0 3.1 44 44 A R T 3< S+ 0 0 204 -4,-0.7 -1,-0.3 1,-0.1 -5,-0.0 0.782 94.2 80.1 -84.1 -27.9 2.1 -10.6 4.1 45 45 A E T <4 S- 0 0 168 -3,-0.7 -2,-0.2 1,-0.1 -1,-0.1 0.925 104.8-106.5 -43.0 -62.2 4.0 -10.4 7.5 46 46 A G < + 0 0 57 -4,-0.9 -2,-0.1 0, 0.0 -1,-0.1 0.422 50.1 163.0 128.2 91.6 1.2 -8.5 9.2 47 47 A A - 0 0 48 -4,-0.3 14,-0.2 -5,-0.1 16,-0.1 0.035 64.8 -57.4-106.5-144.4 1.2 -4.9 10.2 48 48 A V S S+ 0 0 95 12,-0.4 11,-0.1 14,-0.2 13,-0.1 -0.053 80.5 155.3 -92.7 31.5 -1.7 -2.5 11.2 49 49 A E - 0 0 60 -6,-0.1 2,-0.2 10,-0.1 -29,-0.1 -0.244 34.4-136.3 -60.5 146.9 -3.4 -3.2 7.8 50 50 A W - 0 0 144 1,-0.1 -1,-0.1 2,-0.0 11,-0.1 -0.598 6.2-147.7-102.6 165.0 -7.2 -2.7 7.6 51 51 A V S S+ 0 0 104 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 0.842 78.0 61.3 -98.6 -46.5 -9.8 -4.9 6.0 52 52 A P + 0 0 104 0, 0.0 7,-0.2 0, 0.0 6,-0.2 -0.754 60.5 164.3 -91.5 126.8 -12.5 -2.5 4.8 53 53 A Y - 0 0 59 4,-0.8 5,-0.1 -2,-0.5 -31,-0.0 -0.252 55.7 -79.5-116.2-156.1 -11.5 0.1 2.2 54 54 A S S S+ 0 0 101 -27,-0.1 4,-0.1 -2,-0.1 0, 0.0 0.069 123.3 21.6-100.1 24.1 -13.6 2.4 -0.1 55 55 A T S S- 0 0 78 2,-0.4 3,-0.1 -29,-0.0 -33,-0.1 0.341 124.4 -63.9-149.7 -61.8 -14.2 -0.4 -2.7 56 56 A G S S+ 0 0 56 1,-0.3 2,-0.1 -5,-0.1 -34,-0.1 0.289 107.2 44.9-170.7 -36.7 -13.8 -4.0 -1.3 57 57 A Q + 0 0 91 -5,-0.1 -4,-0.8 -50,-0.0 -2,-0.4 -0.105 60.7 174.2-103.2-156.3 -10.3 -4.8 -0.2 58 58 A C + 0 0 4 -6,-0.2 2,-0.2 -5,-0.1 -5,-0.1 -0.966 10.4 167.8 170.2-178.1 -7.9 -2.8 2.0 59 59 A R - 0 0 72 -2,-0.3 -38,-0.1 -7,-0.2 -39,-0.1 -0.749 12.1-172.8 156.3 158.9 -4.5 -2.7 3.9 60 60 A T + 0 0 13 -2,-0.2 2,-0.8 -40,-0.1 -12,-0.4 -0.034 14.8 164.9-173.1 56.8 -2.1 -0.3 5.6 61 61 A T E +C 19 0A 3 -42,-2.0 -42,-3.0 -14,-0.2 2,-0.3 -0.717 19.5 176.2 -84.4 108.4 1.3 -1.8 6.6 62 62 A b E -C 18 0A 39 -2,-0.8 -44,-0.2 -44,-0.3 -14,-0.2 -0.747 12.5-173.5-112.7 161.4 3.6 1.1 7.4 63 63 A I E -C 17 0A 63 -46,-2.0 -46,-1.9 -2,-0.3 2,-0.7 -0.964 23.0-129.6-156.5 136.1 7.2 1.3 8.7 64 64 A P + 0 0 106 0, 0.0 -48,-0.1 0, 0.0 2,-0.1 -0.777 41.8 153.3 -91.0 110.6 9.5 4.1 9.8 65 65 A Y - 0 0 84 -2,-0.7 0, 0.0 -50,-0.1 0, 0.0 0.059 68.9 -32.0-109.1-141.1 13.0 3.8 8.1 66 66 A V 0 0 120 -2,-0.1 -50,-0.0 1,-0.0 0, 0.0 0.771 360.0 360.0 -52.2 -25.1 15.6 6.4 7.2 67 67 A E 0 0 136 -54,-0.1 -52,-0.2 0, 0.0 -1,-0.0 0.961 360.0 360.0 57.5 360.0 12.7 8.8 6.7