==== 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 24-OCT-06 2NNR . COMPND 2 MOLECULE: CHAGASIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR I.REDZYNIA,G.BUJACZ,A.LJUNGGREN,M.JASKOLSKI,M.ABRAHAMSON . 220 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 30.0 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 . 30 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.9 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 . 2 0.9 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 1 3 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 1 A M 0 0 227 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -3.8 0.1 12.8 22.6 2 2 A S - 0 0 39 1,-0.1 2,-0.2 20,-0.1 20,-0.2 -0.532 360.0-101.2 -63.0 137.9 2.4 13.4 19.6 3 3 A H E -a 22 0A 74 18,-0.6 20,-3.1 -2,-0.2 2,-0.6 -0.485 37.0-154.0 -60.5 129.6 5.9 14.5 20.9 4 4 A K E -a 23 0A 106 -2,-0.2 2,-0.4 18,-0.2 20,-0.2 -0.957 14.0-174.0-113.5 114.8 6.1 18.2 20.5 5 5 A V E -a 24 0A 3 18,-2.8 20,-3.3 -2,-0.6 2,-0.2 -0.858 3.2-179.0-111.3 142.4 9.6 19.5 20.1 6 6 A T E > -a 25 0A 50 -2,-0.4 3,-2.3 18,-0.2 20,-0.2 -0.659 50.8 -76.6-126.9-175.8 10.8 23.1 19.9 7 7 A K G > S+ 0 0 75 18,-0.5 3,-2.1 1,-0.3 97,-0.1 0.854 123.1 68.8 -57.5 -30.4 14.0 25.0 19.6 8 8 A A G 3 S+ 0 0 91 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.755 92.6 60.7 -58.0 -21.9 14.8 24.2 23.2 9 9 A H G X + 0 0 78 -3,-2.3 3,-3.0 2,-0.1 -1,-0.3 0.283 69.7 145.7 -94.5 12.3 15.2 20.6 22.2 10 10 A N T < S+ 0 0 88 -3,-2.1 95,-0.2 1,-0.3 93,-0.1 -0.258 76.5 15.1 -46.5 123.7 18.1 21.2 19.8 11 11 A G T 3 S+ 0 0 32 93,-3.5 -1,-0.3 1,-0.3 94,-0.2 0.318 94.9 140.3 89.2 -6.7 20.3 18.2 20.1 12 12 A A < - 0 0 29 -3,-3.0 94,-2.9 92,-0.4 2,-0.5 -0.323 45.3-142.4 -68.1 150.0 17.8 16.0 21.9 13 13 A T E -d 106 0B 82 92,-0.2 2,-0.5 94,-0.1 94,-0.2 -0.980 18.1-164.4-109.6 123.9 17.3 12.3 21.1 14 14 A L E -d 107 0B 27 92,-2.8 94,-3.0 -2,-0.5 2,-0.5 -0.882 16.3-135.2-108.0 129.4 13.6 11.2 21.3 15 15 A T E +d 108 0B 91 -2,-0.5 2,-0.3 92,-0.2 94,-0.2 -0.781 38.4 169.1 -84.8 128.4 12.7 7.5 21.5 16 16 A V E -d 109 0B 6 92,-2.7 94,-0.6 -2,-0.5 2,-0.3 -0.883 33.5-114.1-139.6 154.2 9.8 7.0 19.0 17 17 A A > - 0 0 53 -2,-0.3 3,-2.2 92,-0.2 60,-0.3 -0.725 41.7 -98.5 -89.2 148.5 7.9 4.1 17.5 18 18 A V T 3 S+ 0 0 66 92,-0.4 60,-0.2 -2,-0.3 3,-0.1 -0.492 117.6 25.9 -59.1 132.4 8.1 3.3 13.7 19 19 A G T 3 S+ 0 0 52 58,-3.4 2,-0.3 1,-0.3 -1,-0.3 0.243 94.6 129.8 92.0 -10.8 4.9 5.0 12.3 20 20 A E < - 0 0 57 -3,-2.2 57,-1.0 57,-0.2 2,-0.4 -0.600 55.0-131.0 -81.2 135.3 4.8 7.5 15.1 21 21 A L E - B 0 76A 66 -2,-0.3 -18,-0.6 55,-0.2 2,-0.4 -0.693 18.2-165.8 -88.5 133.4 4.4 11.2 14.3 22 22 A V E -aB 3 75A 0 53,-3.1 53,-3.0 -2,-0.4 2,-0.6 -0.968 10.1-147.0-116.4 133.6 6.7 13.8 15.9 23 23 A E E -aB 4 74A 23 -20,-3.1 -18,-2.8 -2,-0.4 2,-0.5 -0.898 10.2-167.8-106.4 114.8 5.8 17.5 15.7 24 24 A I E -aB 5 73A 0 49,-2.9 49,-2.7 -2,-0.6 2,-0.5 -0.880 4.4-167.5-101.0 128.7 8.7 20.0 15.5 25 25 A Q E +aB 6 72A 51 -20,-3.3 -18,-0.5 -2,-0.5 47,-0.2 -0.961 10.2 176.1-119.8 116.3 7.7 23.7 16.1 26 26 A L E - B 0 71A 0 45,-2.7 45,-2.8 -2,-0.5 10,-0.1 -0.968 35.3-109.9-124.7 139.8 10.2 26.4 15.2 27 27 A P E + B 0 70A 67 0, 0.0 2,-0.3 0, 0.0 43,-0.3 -0.376 47.0 170.4 -62.8 140.0 10.0 30.2 15.3 28 28 A S E - B 0 69A 4 41,-2.2 41,-2.7 7,-0.0 7,-0.1 -0.977 25.8-160.5-158.6 137.8 10.0 31.5 11.7 29 29 A N > > - 0 0 31 -2,-0.3 3,-2.1 39,-0.3 5,-0.6 -0.860 2.8-172.7-130.2 96.7 9.4 34.8 10.1 30 30 A P G > 5S+ 0 0 68 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.658 79.1 77.5 -66.3 -14.0 8.6 34.7 6.4 31 31 A T G 3 5S+ 0 0 96 1,-0.3 37,-0.0 36,-0.1 36,-0.0 0.617 94.1 53.2 -71.4 -9.0 8.7 38.6 6.2 32 32 A T G < 5S- 0 0 49 -3,-2.1 -1,-0.3 2,-0.3 3,-0.1 0.482 111.3-120.9 -93.2 -12.7 12.5 38.1 6.2 33 33 A G T < 5S+ 0 0 25 -3,-1.4 2,-0.2 1,-0.4 -2,-0.1 0.320 77.5 120.3 80.2 -8.5 12.5 35.6 3.3 34 34 A F < + 0 0 66 -5,-0.6 -1,-0.4 57,-0.2 2,-0.3 -0.607 33.1 160.3 -81.1 150.4 14.2 33.1 5.7 35 35 A A E -E 90 0B 14 55,-2.2 55,-2.8 -2,-0.2 2,-0.4 -0.941 43.8 -86.9-153.7 173.5 12.5 29.8 6.4 36 36 A W E +E 89 0B 1 -2,-0.3 2,-0.3 53,-0.2 53,-0.2 -0.754 49.4 168.3 -89.8 131.6 13.6 26.4 7.8 37 37 A Y E -E 88 0B 39 51,-2.3 51,-2.8 -2,-0.4 6,-0.2 -0.953 45.1 -86.4-136.7 157.1 14.8 23.9 5.3 38 38 A F E > -E 87 0B 12 4,-2.9 3,-5.2 -2,-0.3 4,-0.4 -0.413 55.8-100.4 -61.4 135.9 16.6 20.6 5.4 39 39 A E T 3 S+ 0 0 114 47,-2.2 -1,-0.2 1,-0.3 48,-0.1 0.724 125.1 64.8 -27.6 -32.6 20.3 21.3 5.6 40 40 A G T 3 S- 0 0 76 2,-0.1 -1,-0.3 55,-0.1 3,-0.1 0.607 121.1-102.4 -70.6 -15.3 20.2 20.5 1.8 41 41 A G S < S+ 0 0 27 -3,-5.2 2,-0.2 1,-0.3 -2,-0.1 0.570 87.5 85.9 104.1 6.8 18.0 23.5 1.0 42 42 A T S S- 0 0 74 -4,-0.4 -4,-2.9 2,-0.2 -1,-0.3 -0.829 76.7-118.6-125.8 170.3 14.5 22.1 0.4 43 43 A K S S+ 0 0 46 -2,-0.2 2,-0.2 -6,-0.2 -6,-0.0 0.532 80.5 104.9 -83.4 -6.5 11.4 21.2 2.6 44 44 A E S S- 0 0 144 1,-0.1 -2,-0.2 -6,-0.1 -6,-0.1 -0.487 79.9-103.8 -85.4 146.0 11.5 17.5 1.6 45 45 A S - 0 0 19 8,-0.2 3,-0.3 -2,-0.2 -1,-0.1 -0.350 26.1-129.5 -55.0 137.5 12.8 14.5 3.7 46 46 A P S S+ 0 0 102 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.775 97.3 8.3 -60.8 -25.4 16.2 13.4 2.5 47 47 A N >> - 0 0 80 4,-0.3 4,-2.0 1,-0.1 3,-1.7 -0.778 63.0-158.7-162.5 112.4 14.8 9.8 2.3 48 48 A E T 34 S+ 0 0 132 1,-0.3 -1,-0.1 -3,-0.3 -3,-0.0 0.690 92.2 62.1 -75.4 -18.7 11.1 8.9 2.7 49 49 A S T 34 S+ 0 0 69 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.585 110.4 43.4 -77.0 -11.4 11.7 5.2 3.6 50 50 A M T <4 S- 0 0 35 -3,-1.7 28,-3.0 1,-0.4 29,-1.1 0.850 136.4 -22.1 -95.3 -54.7 13.6 6.6 6.7 51 51 A F E < -C 77 0A 8 -4,-2.0 -1,-0.4 26,-0.3 -4,-0.3 -0.971 58.0-138.6-152.2 147.5 11.1 9.3 7.7 52 52 A T E -C 76 0A 25 24,-2.6 24,-2.0 -2,-0.3 2,-0.4 -0.720 20.0-158.9 -99.7 161.9 8.4 11.3 5.9 53 53 A V E +C 75 0A 22 -2,-0.3 2,-0.3 22,-0.2 -8,-0.2 -0.999 15.9 179.5-143.3 138.4 7.8 15.0 6.5 54 54 A E E -C 74 0A 123 20,-1.3 20,-3.1 -2,-0.4 2,-0.3 -0.950 16.7-162.1-128.5 154.4 5.0 17.5 6.0 55 55 A N E +C 73 0A 68 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.963 12.2 176.4-140.3 148.8 5.3 21.1 6.9 56 56 A K E -C 72 0A 89 16,-1.9 16,-3.2 -2,-0.3 2,-0.4 -0.966 20.9-136.9-152.4 141.3 3.0 24.1 7.5 57 57 A Y E -C 71 0A 86 -2,-0.3 14,-0.2 14,-0.2 -2,-0.0 -0.825 13.6-163.3-100.0 138.5 3.5 27.7 8.6 58 58 A F E -C 70 0A 83 12,-2.6 12,-2.3 -2,-0.4 3,-0.1 -0.980 15.6-137.1-119.4 120.5 1.2 29.3 11.2 59 59 A P - 0 0 84 0, 0.0 10,-0.1 0, 0.0 9,-0.1 -0.240 38.9 -81.8 -70.5 166.2 1.2 33.1 11.4 60 60 A P > - 0 0 28 0, 0.0 3,-1.8 0, 0.0 9,-0.1 -0.411 33.4-126.5 -67.5 143.8 1.3 34.8 14.8 61 61 A D T 3 S+ 0 0 167 1,-0.3 8,-0.1 2,-0.1 0, 0.0 0.691 107.5 66.9 -62.6 -16.2 -2.2 35.0 16.6 62 62 A S T 3 S- 0 0 64 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.691 90.9-146.8 -79.5 -18.3 -1.6 38.7 16.9 63 63 A K < + 0 0 189 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.683 42.1 157.4 60.6 18.5 -1.8 39.3 13.2 64 64 A L > - 0 0 116 4,-0.1 3,-1.6 1,-0.1 -1,-0.2 -0.578 47.7-106.8 -81.6 137.4 0.8 42.0 13.7 65 65 A L T 3 S+ 0 0 176 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.352 100.8 13.2 -64.5 136.9 2.8 43.0 10.6 66 66 A G T 3 S+ 0 0 46 1,-0.3 -1,-0.2 -2,-0.1 2,-0.2 0.386 93.5 134.3 81.8 -3.9 6.4 41.9 10.7 67 67 A A < - 0 0 34 -3,-1.6 -1,-0.3 1,-0.1 -36,-0.1 -0.559 57.1-113.9 -85.1 138.8 5.8 39.5 13.6 68 68 A G - 0 0 39 -2,-0.2 -39,-0.3 -39,-0.1 2,-0.1 -0.376 29.8-169.6 -69.9 149.9 7.2 36.0 13.5 69 69 A G E -B 28 0A 7 -41,-2.7 -41,-2.2 -10,-0.1 2,-0.4 -0.175 25.4 -95.7-113.0-146.0 5.1 32.9 13.4 70 70 A T E -BC 27 58A 48 -12,-2.3 -12,-2.6 -43,-0.3 2,-0.4 -0.997 17.4-143.7-143.3 131.1 6.0 29.2 13.7 71 71 A E E -BC 26 57A 6 -45,-2.8 -45,-2.7 -2,-0.4 2,-0.5 -0.834 16.1-154.6 -90.8 138.8 6.7 26.5 11.2 72 72 A H E -BC 25 56A 25 -16,-3.2 -16,-1.9 -2,-0.4 2,-0.5 -0.955 6.6-168.2-111.5 125.7 5.4 23.0 12.1 73 73 A F E -BC 24 55A 1 -49,-2.7 -49,-2.9 -2,-0.5 2,-0.7 -0.970 8.1-156.0-110.9 122.3 7.2 19.9 10.7 74 74 A H E -BC 23 54A 28 -20,-3.1 -20,-1.3 -2,-0.5 2,-0.5 -0.895 16.6-171.7-101.0 110.3 5.4 16.6 11.1 75 75 A V E -BC 22 53A 0 -53,-3.0 -53,-3.1 -2,-0.7 2,-0.5 -0.897 10.4-171.8-111.2 129.4 7.9 13.9 11.0 76 76 A T E -BC 21 52A 17 -24,-2.0 -24,-2.6 -2,-0.5 2,-0.2 -0.970 18.7-139.7-122.5 113.7 7.0 10.2 10.9 77 77 A V E - C 0 51A 0 -57,-1.0 -58,-3.4 -2,-0.5 -26,-0.3 -0.541 19.3-178.7 -71.8 135.1 9.8 7.7 11.2 78 78 A K + 0 0 106 -28,-3.0 2,-0.3 -2,-0.2 -27,-0.2 0.497 62.1 40.9-115.8 -10.6 9.4 4.7 8.8 79 79 A A S S- 0 0 21 -29,-1.1 30,-0.2 2,-0.0 -1,-0.2 -0.993 87.3-100.5-143.2 142.1 12.4 2.5 9.6 80 80 A A S S+ 0 0 46 -2,-0.3 2,-0.3 28,-0.1 30,-0.2 -0.295 77.5 72.7 -58.5 146.5 14.1 1.4 12.9 81 81 A G E S- F 0 109B 13 28,-2.7 28,-3.1 129,-0.1 2,-0.6 -0.834 88.9 -63.7 138.9-173.7 17.4 3.3 13.7 82 82 A T E - F 0 108B 24 127,-2.6 2,-0.5 -2,-0.3 26,-0.3 -0.948 49.6-161.4-115.1 116.1 18.4 6.8 14.8 83 83 A H E - F 0 107B 7 24,-3.1 24,-2.9 -2,-0.6 2,-0.5 -0.829 10.1-143.8-106.0 122.5 17.5 9.5 12.4 84 84 A A E - F 0 106B 29 -2,-0.5 2,-0.7 22,-0.2 22,-0.2 -0.731 8.3-162.4 -81.8 124.0 19.0 12.9 12.4 85 85 A V E - F 0 105B 1 20,-3.1 20,-1.8 -2,-0.5 2,-0.6 -0.943 16.2-176.0-102.4 108.1 16.6 15.7 11.4 86 86 A N E + F 0 104B 22 -2,-0.7 -47,-2.2 18,-0.2 2,-0.3 -0.935 4.4 175.8-116.6 115.0 18.8 18.6 10.5 87 87 A L E -EF 38 103B 1 16,-3.2 16,-2.6 -2,-0.6 2,-0.4 -0.847 11.4-163.0-120.0 154.5 17.2 21.9 9.6 88 88 A T E -EF 37 102B 4 -51,-2.8 -51,-2.3 -2,-0.3 2,-0.7 -0.998 20.8-130.0-139.3 136.8 18.7 25.3 8.8 89 89 A Y E +EF 36 101B 38 12,-2.8 12,-0.5 -2,-0.4 2,-0.3 -0.809 53.5 141.1 -90.0 111.2 17.1 28.7 8.8 90 90 A M E -E 35 0B 2 -55,-2.8 -55,-2.2 -2,-0.7 -2,-0.1 -0.966 62.1-108.1-145.7 163.0 18.0 30.2 5.4 91 91 A R >> - 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