==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR/HYDROLASE 31-OCT-06 2NQD . COMPND 2 MOLECULE: CHAGASIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR I.REDZYNIA,G.BUJACZ,A.LJUNGGREN,M.JASKOLSKI,M.ABRAHAMSON . 330 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14803.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 61.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 22.4 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 29 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 1 0 0 1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 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 PARALLEL BRIDGES PER LADDER . 6 2 2 0 2 1 0 3 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 2 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 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 2 A S 0 0 142 0, 0.0 2,-0.4 0, 0.0 20,-0.1 0.000 360.0 360.0 360.0 -37.6 -22.7 25.1 21.9 2 3 A H + 0 0 52 18,-0.4 20,-3.0 2,-0.0 2,-0.4 -0.921 360.0 167.3-132.3 116.3 -22.7 21.3 22.3 3 4 A K E -a 22 0A 113 -2,-0.4 2,-0.3 18,-0.2 20,-0.2 -0.950 9.1-175.0-118.0 146.0 -19.5 19.5 23.1 4 5 A V E +a 23 0A 0 18,-2.3 20,-2.7 -2,-0.4 2,-0.2 -0.997 6.4 172.6-144.2 141.3 -19.3 15.9 24.2 5 6 A T > - 0 0 38 -2,-0.3 3,-2.1 18,-0.2 20,-0.2 -0.661 57.6 -74.0-128.6-173.7 -16.4 13.7 25.3 6 7 A K G > S+ 0 0 106 18,-0.4 3,-2.0 1,-0.3 19,-0.1 0.802 124.1 71.6 -54.8 -32.2 -16.1 10.2 26.8 7 8 A A G 3 S+ 0 0 86 1,-0.3 -1,-0.3 0, 0.0 -3,-0.0 0.707 96.8 52.2 -57.0 -21.3 -17.4 11.6 30.1 8 9 A H G X S+ 0 0 81 -3,-2.1 3,-2.3 3,-0.1 -1,-0.3 0.190 74.2 150.4-107.4 17.6 -20.8 11.9 28.4 9 10 A N T < S+ 0 0 89 -3,-2.0 95,-0.2 1,-0.3 93,-0.1 -0.265 74.9 12.2 -48.8 120.8 -21.1 8.3 27.1 10 11 A G T 3 S+ 0 0 45 93,-3.8 -1,-0.3 1,-0.3 94,-0.2 0.419 97.5 135.7 89.7 1.0 -24.9 7.4 27.0 11 12 A A < - 0 0 34 -3,-2.3 94,-2.4 92,-0.4 2,-0.4 -0.246 48.2-134.6 -75.9 165.0 -26.1 11.0 27.5 12 13 A T E -d 105 0B 80 92,-0.2 2,-0.5 94,-0.1 94,-0.2 -0.995 14.8-165.0-120.8 127.4 -28.9 12.8 25.6 13 14 A L E -d 106 0B 19 92,-2.8 94,-3.0 -2,-0.4 2,-0.6 -0.941 14.2-141.5-106.0 133.3 -28.5 16.3 24.3 14 15 A T E +d 107 0B 90 -2,-0.5 2,-0.3 92,-0.2 94,-0.2 -0.849 34.0 169.3 -92.4 124.7 -31.5 18.2 23.2 15 16 A V - 0 0 9 92,-2.1 94,-0.5 -2,-0.6 2,-0.3 -0.856 33.4-113.7-130.4 162.3 -30.6 20.3 20.1 16 17 A A > - 0 0 57 -2,-0.3 3,-1.9 92,-0.1 60,-0.3 -0.670 48.4 -87.2 -91.1 156.3 -32.4 22.3 17.5 17 18 A V T 3 S+ 0 0 77 92,-0.3 60,-0.2 -2,-0.3 3,-0.1 -0.447 118.8 24.3 -57.6 133.1 -32.5 21.2 13.8 18 19 A G T 3 S+ 0 0 49 58,-3.7 -1,-0.3 1,-0.3 2,-0.2 0.340 91.9 130.9 90.0 -4.1 -29.4 22.6 12.1 19 20 A E < - 0 0 52 -3,-1.9 57,-1.3 57,-0.2 2,-0.4 -0.601 53.7-128.3 -85.6 144.3 -27.4 22.8 15.4 20 21 A L E - B 0 75A 73 -2,-0.2 2,-0.5 55,-0.2 -18,-0.4 -0.763 16.6-164.4 -97.9 135.7 -23.8 21.3 15.5 21 22 A V E - B 0 74A 0 53,-2.7 53,-2.9 -2,-0.4 2,-0.6 -0.978 10.1-149.6-117.0 128.1 -22.6 18.9 18.1 22 23 A E E -aB 3 73A 58 -20,-3.0 -18,-2.3 -2,-0.5 2,-0.5 -0.889 9.9-168.0 -99.9 122.3 -18.9 18.3 18.5 23 24 A I E -aB 4 72A 0 49,-2.8 49,-2.5 -2,-0.6 2,-0.5 -0.935 3.4-171.0-107.2 128.4 -17.8 14.8 19.7 24 25 A Q E + B 0 71A 46 -20,-2.7 -18,-0.4 -2,-0.5 47,-0.2 -0.986 9.7 171.3-123.0 123.3 -14.2 14.5 20.8 25 26 A L E - B 0 70A 1 45,-2.3 45,-2.8 -2,-0.5 10,-0.1 -0.981 39.5-103.7-131.6 141.5 -12.7 11.0 21.5 26 27 A P E + B 0 69A 76 0, 0.0 2,-0.3 0, 0.0 43,-0.3 -0.415 49.6 171.1 -59.7 140.3 -9.1 9.7 22.2 27 28 A S E - B 0 68A 3 41,-1.8 41,-2.2 30,-0.1 7,-0.1 -0.980 25.0-168.7-157.7 137.5 -7.9 7.9 19.1 28 29 A N > > + 0 0 16 -2,-0.3 3,-2.0 39,-0.2 5,-0.9 -0.772 6.3 178.2-134.4 89.9 -4.5 6.6 18.0 29 30 A P G > 5S+ 0 0 6 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.736 78.7 74.5 -69.4 -16.2 -4.3 5.6 14.2 30 31 A T G 3 5S+ 0 0 1 1,-0.3 106,-0.1 36,-0.2 245,-0.1 0.655 95.8 50.6 -69.3 -11.7 -0.6 4.6 14.8 31 32 A T G < 5S- 0 0 3 -3,-2.0 -1,-0.3 2,-0.2 3,-0.1 0.402 122.1-109.4 -97.4 -2.0 -2.0 1.5 16.6 32 33 A G T < 5S+ 0 0 0 -3,-1.6 2,-0.2 1,-0.3 -2,-0.1 0.288 81.8 118.8 91.7 -8.2 -4.3 0.7 13.6 33 34 A F < + 0 0 30 -5,-0.9 -1,-0.3 57,-0.2 2,-0.3 -0.609 29.2 153.9 -93.9 149.9 -7.5 1.7 15.6 34 35 A A E -E 89 0B 1 55,-2.2 55,-2.5 -2,-0.2 2,-0.4 -0.952 43.5 -90.4-156.3 176.6 -10.1 4.4 15.0 35 36 A W E +E 88 0B 0 -2,-0.3 2,-0.3 53,-0.2 53,-0.2 -0.764 47.1 169.9 -96.3 137.8 -13.8 5.1 15.7 36 37 A Y E -E 87 0B 2 51,-1.9 51,-2.0 -2,-0.4 6,-0.2 -0.990 34.8-119.7-144.1 151.6 -16.5 4.0 13.3 37 38 A F B >> S-G 41 0C 13 4,-3.0 3,-1.7 -2,-0.3 4,-1.1 -0.372 70.0 -58.3 -71.7 165.5 -20.2 3.7 12.8 38 39 A E T 34 S+ 0 0 160 47,-0.4 -1,-0.2 1,-0.3 3,-0.1 -0.195 129.8 30.1 -51.9 136.9 -21.4 0.1 12.1 39 40 A G T 34 S- 0 0 77 1,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.476 127.8 -78.7 86.1 4.3 -19.8 -1.4 9.1 40 41 A G T <4 S+ 0 0 15 -3,-1.7 2,-0.3 1,-0.2 -2,-0.2 0.888 90.2 134.0 76.3 39.6 -16.6 0.6 9.5 41 42 A T B < -G 37 0C 56 -4,-1.1 -4,-3.0 -3,-0.1 -1,-0.2 -0.860 51.6-152.9-116.9 155.4 -17.7 3.9 8.1 42 43 A K S S+ 0 0 24 -2,-0.3 2,-0.1 -6,-0.2 -1,-0.1 0.458 70.5 97.7 -97.7 -5.8 -17.4 7.5 9.3 43 44 A E S S- 0 0 103 1,-0.1 -2,-0.1 -6,-0.1 -6,-0.1 -0.470 84.6 -92.8 -87.8 154.6 -20.6 8.6 7.5 44 45 A S - 0 0 14 8,-0.2 3,-0.3 -2,-0.1 -1,-0.1 -0.311 25.3-132.5 -55.4 142.7 -24.1 9.0 8.9 45 46 A P S S+ 0 0 81 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.730 103.0 23.8 -64.5 -26.6 -26.4 6.0 8.6 46 47 A N >> - 0 0 86 4,-0.3 4,-2.2 1,-0.1 3,-1.3 -0.828 68.7-167.8-145.5 96.6 -29.1 8.3 7.3 47 48 A E T 34 S+ 0 0 100 -3,-0.3 -1,-0.1 -2,-0.3 -3,-0.0 0.759 89.4 57.4 -57.3 -31.9 -27.9 11.6 5.7 48 49 A S T 34 S+ 0 0 98 1,-0.1 -1,-0.3 -4,-0.0 3,-0.1 0.679 111.0 43.9 -72.3 -21.0 -31.4 13.1 5.7 49 50 A M T <4 S- 0 0 79 -3,-1.3 28,-2.8 1,-0.4 29,-1.0 0.856 132.7 -14.7 -89.6 -50.5 -31.6 12.7 9.4 50 51 A F E < -C 76 0A 6 -4,-2.2 -1,-0.4 26,-0.3 2,-0.3 -0.978 59.6-139.1-152.7 150.8 -28.1 13.9 10.4 51 52 A T E -C 75 0A 25 24,-2.3 24,-2.4 -2,-0.3 2,-0.4 -0.815 16.0-155.4-107.4 154.3 -24.8 14.6 8.7 52 53 A V E -C 74 0A 8 -2,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.991 10.5-172.1-130.9 134.2 -21.3 13.8 10.0 53 54 A E E -C 73 0A 105 20,-2.2 20,-3.0 -2,-0.4 2,-0.4 -0.953 14.1-162.8-115.3 148.5 -17.9 15.2 9.4 54 55 A N E +C 72 0A 50 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.989 12.3 170.5-134.1 139.1 -14.8 13.5 10.8 55 56 A K E -C 71 0A 134 16,-2.1 16,-3.1 -2,-0.4 2,-0.4 -0.990 23.4-137.9-149.2 138.1 -11.2 14.7 11.4 56 57 A Y E -C 70 0A 43 -2,-0.3 14,-0.2 14,-0.2 -2,-0.0 -0.831 11.5-159.0 -96.3 138.8 -8.1 13.3 13.2 57 58 A F E -C 69 0A 86 12,-2.9 12,-1.7 -2,-0.4 -30,-0.1 -0.943 12.8-145.0-117.7 103.5 -5.9 15.6 15.3 58 59 A P - 0 0 88 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.292 26.6-107.0 -63.7 151.3 -2.3 14.3 15.9 59 60 A P - 0 0 47 0, 0.0 2,-0.9 0, 0.0 9,-0.1 -0.437 25.4-110.4 -74.8 157.7 -0.8 15.1 19.3 60 61 A D + 0 0 174 -2,-0.1 2,-0.3 2,-0.0 3,-0.0 -0.787 67.9 134.3 -84.8 107.1 2.0 17.7 19.8 61 62 A S - 0 0 50 -2,-0.9 117,-0.0 2,-0.1 5,-0.0 -0.992 62.0-142.9-157.0 144.1 4.9 15.3 20.6 62 63 A K S S+ 0 0 180 -2,-0.3 2,-0.2 2,-0.1 -1,-0.1 0.523 86.3 80.1 -85.0 -3.1 8.5 14.7 19.8 63 64 A L S S- 0 0 17 114,-0.1 2,-0.5 117,-0.1 3,-0.3 -0.522 81.1-117.5-102.5 165.1 7.8 11.0 20.0 64 65 A L B S+H 179 0D 11 115,-2.7 115,-1.8 -2,-0.2 73,-0.4 -0.913 92.3 24.2-102.8 128.1 6.2 8.5 17.6 65 66 A G S S+ 0 0 2 208,-1.1 113,-0.2 -2,-0.5 -1,-0.2 0.448 73.2 148.3 102.0 3.4 2.9 6.8 18.7 66 67 A A - 0 0 16 -3,-0.3 -1,-0.3 113,-0.1 -36,-0.2 -0.409 54.2-102.6 -58.5 142.0 1.5 9.2 21.2 67 68 A G - 0 0 39 -39,-0.1 -39,-0.2 -9,-0.1 2,-0.1 -0.450 40.5-175.4 -72.6 144.0 -2.4 9.2 21.2 68 69 A G E -B 27 0A 7 -41,-2.2 -41,-1.8 -2,-0.1 2,-0.3 -0.120 22.5 -99.9-112.8-145.2 -4.4 12.0 19.4 69 70 A T E -BC 26 57A 47 -12,-1.7 -12,-2.9 -43,-0.3 2,-0.4 -0.999 14.1-144.9-146.5 139.7 -8.0 12.8 19.2 70 71 A E E -BC 25 56A 3 -45,-2.8 -45,-2.3 -2,-0.3 2,-0.5 -0.923 15.0-155.5-103.6 138.0 -10.8 12.3 16.6 71 72 A H E -BC 24 55A 15 -16,-3.1 -16,-2.1 -2,-0.4 2,-0.5 -0.946 5.6-167.4-109.4 132.7 -13.5 14.9 16.2 72 73 A F E -BC 23 54A 0 -49,-2.5 -49,-2.8 -2,-0.5 2,-0.7 -0.985 7.0-158.6-113.5 122.3 -17.0 14.1 14.8 73 74 A H E -BC 22 53A 53 -20,-3.0 -20,-2.2 -2,-0.5 2,-0.5 -0.926 14.7-169.8-100.9 112.5 -19.1 17.1 13.9 74 75 A V E -BC 21 52A 0 -53,-2.9 -53,-2.7 -2,-0.7 2,-0.5 -0.913 8.2-169.5-111.4 128.0 -22.8 16.0 13.8 75 76 A T E -BC 20 51A 19 -24,-2.4 -24,-2.3 -2,-0.5 2,-0.3 -0.970 17.1-139.7-118.7 121.1 -25.6 18.2 12.5 76 77 A V E - C 0 50A 0 -57,-1.3 -58,-3.7 -2,-0.5 -26,-0.3 -0.644 18.4-177.5 -82.8 131.8 -29.1 17.2 13.1 77 78 A K + 0 0 109 -28,-2.8 2,-0.3 -2,-0.3 -27,-0.2 0.528 60.9 19.5-109.5 -11.1 -31.4 17.8 10.0 78 79 A A S S- 0 0 39 -29,-1.0 30,-0.2 -62,-0.1 -1,-0.2 -0.978 89.5 -78.1-154.8 160.5 -34.9 16.8 11.2 79 80 A A S S+ 0 0 63 -2,-0.3 2,-0.3 28,-0.1 30,-0.2 -0.346 77.9 96.7 -55.7 136.2 -37.0 16.2 14.3 80 81 A G E S- F 0 108B 28 28,-2.4 28,-2.6 2,-0.1 2,-0.6 -0.940 79.7 -86.6 166.5-178.3 -36.1 12.8 15.9 81 82 A T E - F 0 107B 90 -2,-0.3 2,-0.6 26,-0.2 26,-0.2 -0.929 49.9-159.7-115.0 99.2 -34.1 11.0 18.6 82 83 A H E - F 0 106B 14 24,-3.1 24,-2.8 -2,-0.6 2,-0.5 -0.726 4.5-151.7 -94.5 117.5 -30.9 10.4 16.7 83 84 A A E - F 0 105B 42 -2,-0.6 2,-0.6 22,-0.2 22,-0.2 -0.761 5.1-164.5 -90.3 126.5 -28.6 7.7 18.0 84 85 A V E - F 0 104B 0 20,-2.8 20,-1.7 -2,-0.5 2,-0.6 -0.941 13.7-177.9-110.7 108.9 -24.9 8.2 17.3 85 86 A N E + F 0 103B 78 -2,-0.6 -47,-0.4 18,-0.2 2,-0.3 -0.939 2.4 177.2-119.2 110.8 -23.2 4.8 17.9 86 87 A L E - 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