==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 05-JUN-06 2H7W . COMPND 2 MOLECULE: CHAGASIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR A.A.FIGUEIREDO DA SILVA,B.G.GUIMARAES . 216 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 30.6 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 0.9 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 . 38 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 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 1 1 2 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 . 1 0 1 1 0 0 0 5 1 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 4 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 3 A H 0 0 79 0, 0.0 20,-3.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -71.4 10.0 15.8 32.4 2 4 A K E -a 21 0A 95 18,-0.2 2,-0.4 20,-0.1 20,-0.2 -0.926 360.0-177.5-117.3 117.7 10.2 19.1 30.6 3 5 A V E +a 22 0A 1 18,-3.4 20,-3.5 -2,-0.5 2,-0.2 -0.897 5.0 171.8-124.1 134.5 13.2 19.8 28.5 4 6 A T > - 0 0 52 -2,-0.4 3,-2.2 18,-0.2 20,-0.2 -0.704 56.8 -79.7-127.8-176.0 14.1 22.9 26.5 5 7 A K G > S+ 0 0 67 18,-0.5 3,-2.2 1,-0.3 97,-0.1 0.815 124.1 71.8 -55.8 -31.5 17.2 24.2 24.7 6 8 A A G 3 S+ 0 0 89 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.729 93.3 56.0 -52.9 -26.4 18.5 25.2 28.1 7 9 A H G X S+ 0 0 68 -3,-2.2 3,-2.9 2,-0.1 -1,-0.3 0.271 73.0 145.6 -97.0 9.9 19.0 21.4 28.8 8 10 A N T < S+ 0 0 80 -3,-2.2 95,-0.2 1,-0.3 3,-0.1 -0.269 78.1 9.3 -49.5 123.8 21.2 20.8 25.7 9 11 A G T 3 S+ 0 0 42 93,-4.1 -1,-0.3 1,-0.3 94,-0.2 0.315 100.5 134.1 86.3 -7.2 23.7 18.1 26.8 10 12 A A < - 0 0 33 -3,-2.9 94,-3.3 92,-0.4 2,-0.5 -0.282 52.4-131.7 -71.2 156.7 21.9 17.4 30.0 11 13 A T E -d 104 0B 74 92,-0.2 2,-0.5 -3,-0.1 94,-0.2 -0.968 15.9-161.2-109.1 127.5 21.2 14.0 31.3 12 14 A L E -d 105 0B 25 92,-3.5 94,-3.5 -2,-0.5 2,-0.7 -0.886 14.2-139.3-101.9 134.6 17.7 13.3 32.5 13 15 A T E +d 106 0B 99 -2,-0.5 2,-0.3 92,-0.2 94,-0.2 -0.870 38.4 164.8 -94.9 120.9 17.3 10.4 34.7 14 16 A V E -d 107 0B 8 92,-2.7 94,-1.2 -2,-0.7 2,-0.3 -0.881 36.7-115.0-135.3 164.7 14.2 8.7 33.7 15 17 A A > - 0 0 47 -2,-0.3 3,-2.1 92,-0.2 60,-0.3 -0.713 44.9 -95.4 -92.3 149.4 12.3 5.4 34.0 16 18 A V T 3 S+ 0 0 62 92,-2.8 60,-0.2 -2,-0.3 3,-0.1 -0.491 118.7 28.6 -55.0 131.8 11.6 3.2 31.1 17 19 A G T 3 S+ 0 0 49 58,-3.7 -1,-0.2 1,-0.3 2,-0.2 0.178 91.0 131.1 94.8 -14.9 8.1 4.2 29.9 18 20 A E < - 0 0 70 -3,-2.1 57,-1.4 57,-0.1 2,-0.5 -0.484 56.0-130.0 -71.9 137.4 8.5 7.7 31.2 19 21 A L E - B 0 74A 83 55,-0.2 2,-0.5 -2,-0.2 55,-0.2 -0.782 17.9-163.1 -89.3 130.9 7.6 10.5 28.8 20 22 A V E - B 0 73A 0 53,-3.0 53,-3.1 -2,-0.5 2,-0.6 -0.967 8.1-150.8-113.6 123.8 10.1 13.3 28.3 21 23 A E E -aB 2 72A 40 -20,-3.7 -18,-3.4 -2,-0.5 2,-0.5 -0.877 10.8-168.4 -98.9 120.5 8.8 16.4 26.7 22 24 A I E -aB 3 71A 0 49,-3.5 49,-3.0 -2,-0.6 2,-0.5 -0.949 1.1-167.8-108.3 126.0 11.4 18.4 24.7 23 25 A Q E + B 0 70A 46 -20,-3.5 -18,-0.5 -2,-0.5 47,-0.2 -0.952 10.7 172.8-115.3 125.9 10.4 21.8 23.6 24 26 A L E - B 0 69A 0 45,-2.9 45,-3.2 -2,-0.5 10,-0.1 -0.994 38.0-108.6-133.4 138.4 12.5 23.6 21.0 25 27 A P E + B 0 68A 70 0, 0.0 2,-0.3 0, 0.0 43,-0.3 -0.382 46.2 174.6 -58.7 140.1 12.0 26.9 19.2 26 28 A S E - B 0 67A 4 41,-2.1 41,-2.9 30,-0.2 7,-0.1 -0.974 22.7-163.9-154.7 133.7 11.2 26.1 15.6 27 29 A N > - 0 0 31 -2,-0.3 3,-2.3 39,-0.3 5,-0.5 -0.865 2.0-172.2-125.9 95.6 10.2 28.3 12.7 28 30 A P G > S+ 0 0 62 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.707 81.5 73.1 -62.8 -17.3 8.7 26.5 9.8 29 31 A T G 3 S+ 0 0 95 1,-0.3 37,-0.1 36,-0.2 36,-0.0 0.678 94.1 55.8 -71.5 -12.5 8.7 29.6 7.7 30 32 A T G < S- 0 0 44 -3,-2.3 -1,-0.3 2,-0.3 3,-0.1 0.558 111.4-124.1 -83.9 -15.4 12.5 29.1 7.5 31 33 A G S < S+ 0 0 23 -3,-1.6 2,-0.2 1,-0.4 -2,-0.1 0.163 76.7 118.8 83.4 -18.1 12.0 25.6 6.1 32 34 A F + 0 0 61 -5,-0.5 -1,-0.4 57,-0.2 2,-0.3 -0.525 34.5 161.7 -73.0 145.0 14.1 24.4 9.1 33 35 A A E -E 88 0B 12 55,-2.3 55,-2.9 -2,-0.2 2,-0.5 -0.947 44.3 -85.6-149.5 176.8 12.8 22.1 11.6 34 36 A W E +E 87 0B 0 -2,-0.3 2,-0.3 53,-0.2 53,-0.2 -0.720 54.1 167.6 -87.2 130.1 14.2 19.8 14.2 35 37 A Y E -E 86 0B 33 51,-2.5 51,-2.0 -2,-0.5 6,-0.2 -0.986 36.7-122.4-141.8 151.5 15.1 16.3 13.0 36 38 A F B >> -G 40 0C 2 4,-2.9 3,-2.1 -2,-0.3 4,-1.0 -0.380 68.6 -61.2 -71.5 161.6 16.9 13.2 13.9 37 39 A E T 34 S+ 0 0 133 47,-0.4 3,-0.3 1,-0.3 -1,-0.2 -0.167 129.9 37.0 -44.9 142.1 19.6 12.1 11.5 38 40 A G T 34 S- 0 0 75 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.243 125.7 -85.6 89.3 -9.6 18.2 11.5 8.0 39 41 A G T <4 S+ 0 0 15 -3,-2.1 2,-0.3 1,-0.3 -1,-0.2 0.883 90.3 126.4 80.3 38.8 15.7 14.4 8.4 40 42 A T B < -G 36 0C 69 -4,-1.0 -4,-2.9 -3,-0.3 -1,-0.3 -0.883 60.4-144.2-124.5 157.4 13.0 12.5 10.2 41 43 A K S S+ 0 0 49 -2,-0.3 2,-0.2 -6,-0.2 -4,-0.1 0.411 72.9 110.3 -90.7 -6.6 11.0 13.1 13.4 42 44 A E S S- 0 0 52 1,-0.1 -2,-0.2 -6,-0.1 -6,-0.1 -0.457 81.8-101.2 -74.9 140.8 11.0 9.3 13.8 43 45 A S - 0 0 12 8,-0.3 3,-0.4 -2,-0.2 -1,-0.1 -0.346 21.9-133.6 -53.7 136.8 13.1 7.7 16.6 44 46 A P S S+ 0 0 88 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.706 100.2 22.7 -65.1 -18.3 16.3 6.2 15.2 45 47 A N >> - 0 0 70 4,-0.3 4,-2.5 1,-0.1 3,-1.6 -0.714 61.7-168.6-154.7 98.7 15.4 3.1 17.3 46 48 A E T 34 S+ 0 0 101 -3,-0.4 -1,-0.1 1,-0.3 -3,-0.0 0.751 93.2 59.3 -55.7 -29.5 11.8 2.4 18.4 47 49 A S T 34 S+ 0 0 80 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.756 112.0 39.5 -70.4 -27.9 13.2 -0.3 20.8 48 50 A M T <4 S- 0 0 62 -3,-1.6 28,-3.1 1,-0.4 29,-1.4 0.910 134.2 -16.8 -87.6 -54.6 15.3 2.3 22.6 49 51 A F E < -C 75 0A 9 -4,-2.5 -1,-0.4 26,-0.3 -4,-0.3 -0.993 56.0-133.6-152.5 152.6 12.8 5.2 22.6 50 52 A T E -C 74 0A 33 24,-3.1 24,-2.9 -2,-0.3 2,-0.4 -0.807 22.9-156.6-101.7 145.7 9.5 6.2 20.9 51 53 A V E +C 73 0A 16 -2,-0.3 2,-0.4 22,-0.2 -8,-0.3 -0.989 14.7 180.0-130.7 128.8 9.1 9.8 19.6 52 54 A E E -C 72 0A 140 20,-2.5 20,-3.3 -2,-0.4 2,-0.4 -0.931 15.3-166.5-115.7 148.3 6.0 11.9 18.9 53 55 A N E +C 71 0A 55 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.991 11.3 176.2-139.0 144.0 6.4 15.4 17.6 54 56 A K E -C 70 0A 111 16,-2.4 16,-3.2 -2,-0.4 2,-0.5 -0.994 22.3-136.8-144.5 143.1 4.1 18.3 17.2 55 57 A Y E -C 69 0A 65 -2,-0.3 14,-0.2 14,-0.2 -2,-0.0 -0.884 13.5-160.8 -98.7 132.6 4.6 21.9 16.0 56 58 A F E -C 68 0A 79 12,-3.5 12,-2.4 -2,-0.5 -30,-0.2 -0.940 16.3-139.0-110.4 111.6 2.9 24.6 18.0 57 59 A P - 0 0 82 0, 0.0 10,-0.1 0, 0.0 9,-0.1 -0.262 39.1 -82.4 -64.5 160.5 2.6 27.8 16.1 58 60 A P > - 0 0 28 0, 0.0 3,-1.9 0, 0.0 9,-0.1 -0.353 30.7-128.3 -67.5 142.9 3.3 31.0 18.0 59 61 A D T 3 S+ 0 0 174 1,-0.3 8,-0.1 2,-0.1 0, 0.0 0.843 108.6 66.0 -53.7 -35.0 0.4 32.3 20.1 60 62 A S T 3 S- 0 0 65 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.703 91.5-149.5 -60.5 -22.6 0.9 35.7 18.4 61 63 A K < + 0 0 81 -3,-1.9 2,-0.3 1,-0.2 -1,-0.1 0.689 39.3 159.0 57.6 20.4 -0.1 34.1 15.1 62 64 A L > - 0 0 116 4,-0.1 3,-1.8 1,-0.1 -1,-0.2 -0.560 48.0-105.4 -79.4 138.4 2.3 36.6 13.5 63 65 A L T 3 S+ 0 0 179 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 -0.335 103.6 13.3 -60.9 136.1 3.5 35.8 10.0 64 66 A G T 3 S+ 0 0 44 1,-0.3 -1,-0.3 -2,-0.1 2,-0.2 0.365 94.8 135.5 83.1 -6.2 7.1 34.6 9.9 65 67 A A < - 0 0 29 -3,-1.8 -1,-0.3 1,-0.1 -36,-0.2 -0.519 55.6-117.6 -80.3 142.4 7.1 34.2 13.7 66 68 A G - 0 0 35 -2,-0.2 -39,-0.3 -39,-0.1 -4,-0.1 -0.453 28.9-170.2 -78.1 150.9 8.7 31.0 15.1 67 69 A G E -B 26 0A 6 -41,-2.9 -41,-2.1 -2,-0.1 2,-0.4 -0.085 27.0 -89.7-112.8-144.4 6.7 28.5 17.1 68 70 A T E -BC 25 56A 44 -12,-2.4 -12,-3.5 -43,-0.3 2,-0.5 -0.998 19.5-146.8-140.9 130.7 7.8 25.5 19.2 69 71 A E E -BC 24 55A 3 -45,-3.2 -45,-2.9 -2,-0.4 2,-0.5 -0.862 16.1-158.0 -91.7 138.1 8.3 22.0 18.3 70 72 A H E -BC 23 54A 23 -16,-3.2 -16,-2.4 -2,-0.5 2,-0.5 -0.958 5.0-167.1-111.5 132.0 7.5 19.5 21.0 71 73 A F E -BC 22 53A 0 -49,-3.0 -49,-3.5 -2,-0.5 2,-0.7 -0.984 7.1-157.1-114.4 127.8 9.0 16.1 21.0 72 74 A H E -BC 21 52A 57 -20,-3.3 -20,-2.5 -2,-0.5 2,-0.5 -0.949 14.3-169.5-103.5 113.0 7.5 13.5 23.3 73 75 A V E -BC 20 51A 0 -53,-3.1 -53,-3.0 -2,-0.7 2,-0.6 -0.923 6.2-168.6-107.1 123.5 10.2 10.9 23.9 74 76 A T E -BC 19 50A 25 -24,-2.9 -24,-3.1 -2,-0.5 2,-0.2 -0.953 18.8-137.1-115.0 115.1 9.2 7.7 25.6 75 77 A V E + C 0 49A 0 -57,-1.4 -58,-3.7 -2,-0.6 -26,-0.3 -0.540 22.5 179.1 -74.9 134.7 12.1 5.5 26.7 76 78 A K + 0 0 107 -28,-3.1 2,-0.3 -2,-0.2 -27,-0.2 0.542 62.2 38.8-114.3 -16.2 11.4 1.9 25.9 77 79 A A S S- 0 0 25 -29,-1.4 -1,-0.2 2,-0.1 30,-0.1 -0.982 83.9-103.6-138.5 149.5 14.7 0.3 27.1 78 80 A A S S+ 0 0 61 -2,-0.3 30,-0.2 -3,-0.1 2,-0.2 -0.324 75.5 76.1 -62.6 152.5 17.2 0.7 30.0 79 81 A G E S- F 0 107B 34 28,-2.5 28,-3.3 2,-0.1 2,-0.7 -0.676 90.7 -65.5 130.8 175.5 20.4 2.5 29.1 80 82 A T E - 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