==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JUL-11 3T64 . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM 3D7; . AUTHOR S.E HAMPTON,B.BARAGANA,A.SCHIPANI,C.BOSCH-NAVARRETE,A.MUSSO- . 442 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 129 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 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 . 57 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 3 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 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 . 0 0 9 6 3 6 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 . 3 3 6 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 0 0, 0.0 134,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 137.6 2.2 19.3 14.2 2 2 A H E -Ab 56 135A 2 54,-2.5 54,-2.7 132,-0.2 2,-0.5 -0.963 360.0-152.3-118.6 124.5 -0.3 16.4 13.7 3 3 A L E -Ab 55 136A 0 132,-2.9 134,-2.1 -2,-0.5 2,-0.6 -0.810 4.2-158.9 -95.8 132.4 -2.3 16.0 10.5 4 4 A K E -Ab 54 137A 71 50,-2.7 50,-2.1 -2,-0.5 2,-0.5 -0.959 22.2-166.1-105.2 118.4 -5.7 14.3 10.4 5 5 A I E -Ab 53 138A 0 132,-2.7 134,-2.5 -2,-0.6 2,-0.6 -0.927 17.1-157.7-116.8 126.5 -6.2 13.2 6.8 6 6 A V E -A 52 0A 7 46,-2.9 46,-2.1 -2,-0.5 2,-0.4 -0.896 15.9-146.7 -98.6 119.6 -9.4 12.1 5.1 7 7 A C E -A 51 0A 24 -2,-0.6 44,-0.2 132,-0.5 43,-0.1 -0.723 3.9-148.5 -84.9 132.6 -8.7 10.0 2.0 8 8 A L S S+ 0 0 61 42,-2.9 2,-0.3 -2,-0.4 43,-0.1 0.434 75.5 20.6 -90.6 0.7 -11.5 10.6 -0.6 9 9 A S S > S- 0 0 55 41,-0.3 4,-2.3 1,-0.1 5,-0.1 -0.975 78.4-110.5-155.2 161.4 -11.3 7.1 -2.1 10 10 A D H > S+ 0 0 124 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.870 118.1 57.0 -59.2 -37.7 -10.1 3.6 -1.3 11 11 A E H > S+ 0 0 104 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.920 108.9 45.9 -59.3 -44.5 -7.3 4.0 -3.9 12 12 A V H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.907 108.9 55.8 -66.7 -40.5 -6.0 7.1 -2.0 13 13 A R H X S+ 0 0 92 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.916 104.8 53.5 -55.6 -44.7 -6.4 5.4 1.4 14 14 A E H X S+ 0 0 101 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.904 106.8 52.5 -60.4 -39.0 -4.1 2.5 0.1 15 15 A M H < S+ 0 0 15 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.912 113.1 42.5 -60.9 -45.3 -1.4 5.1 -0.9 16 16 A Y H >< S+ 0 0 4 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.774 106.7 60.3 -79.0 -24.8 -1.3 6.8 2.5 17 17 A K H 3< S+ 0 0 117 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.857 115.0 37.5 -64.8 -34.4 -1.5 3.5 4.5 18 18 A N T 3< S+ 0 0 106 -4,-1.3 2,-0.3 -5,-0.2 -1,-0.3 -0.256 81.2 166.7-111.6 42.2 1.8 2.6 2.7 19 19 A H < - 0 0 25 -3,-1.0 3,-0.3 1,-0.2 -3,-0.1 -0.417 14.8-170.2 -61.7 116.3 3.4 6.0 2.7 20 20 A K S S+ 0 0 166 -2,-0.3 -1,-0.2 1,-0.2 -4,-0.0 0.560 71.3 46.2 -93.7 -8.6 7.0 5.3 1.8 21 21 A T S S+ 0 0 42 9,-0.1 2,-0.6 2,-0.0 -1,-0.2 0.210 80.7 102.0-122.6 15.6 8.8 8.6 2.3 22 22 A H + 0 0 39 -3,-0.3 2,-0.3 7,-0.1 7,-0.1 -0.897 45.0 175.2-102.9 121.5 7.6 9.8 5.7 23 23 A H > - 0 0 116 -2,-0.6 3,-1.9 1,-0.0 111,-0.2 -0.882 41.3 -86.8-121.2 153.0 10.0 9.4 8.6 24 24 A E T 3 S+ 0 0 150 -2,-0.3 111,-0.1 1,-0.2 -1,-0.0 -0.306 114.5 27.3 -52.0 132.9 9.8 10.5 12.2 25 25 A G T 3 S+ 0 0 28 1,-0.3 -1,-0.2 109,-0.2 364,-0.2 0.069 83.6 139.9 101.9 -23.5 11.3 14.0 12.5 26 26 A D < - 0 0 44 -3,-1.9 108,-2.6 108,-0.2 -1,-0.3 -0.282 43.6-154.2 -64.3 136.9 10.5 15.2 9.0 27 27 A S S S+ 0 0 3 106,-0.2 101,-0.6 100,-0.1 2,-0.4 0.597 79.7 53.0 -82.9 -14.1 9.2 18.9 8.6 28 28 A G E -D 127 0B 7 99,-0.1 2,-0.6 106,-0.1 99,-0.2 -0.963 67.0-151.4-126.3 143.4 7.4 18.0 5.4 29 29 A L E -D 126 0B 1 97,-2.3 97,-2.4 -2,-0.4 -7,-0.1 -0.947 24.8-132.0-108.8 112.6 4.8 15.4 4.5 30 30 A D E -D 125 0B 14 -2,-0.6 2,-0.4 95,-0.2 95,-0.3 -0.364 18.5-152.1 -61.1 135.4 5.0 14.4 0.8 31 31 A L E -D 124 0B 1 93,-2.7 93,-0.7 -2,-0.1 92,-0.6 -0.893 14.1-126.7-108.0 145.0 1.6 14.3 -0.9 32 32 A F E -D 122 0B 17 -2,-0.4 2,-0.4 17,-0.2 90,-0.2 -0.627 11.1-123.0 -90.0 145.3 0.9 12.1 -3.8 33 33 A I - 0 0 4 88,-3.0 87,-2.6 -2,-0.3 88,-0.1 -0.724 32.0-164.6 -66.2 130.1 -0.5 12.7 -7.3 34 34 A V + 0 0 19 14,-0.5 2,-0.3 -2,-0.4 85,-0.2 0.520 60.2 33.0-107.3 -4.1 -3.4 10.3 -7.1 35 35 A K S S- 0 0 162 13,-0.1 -1,-0.2 83,-0.1 2,-0.1 -0.982 85.0-104.1-151.6 136.3 -4.5 9.9 -10.8 36 36 A D + 0 0 113 -2,-0.3 2,-0.3 82,-0.1 82,-0.2 -0.405 51.4 172.1 -57.3 134.6 -2.6 9.9 -14.1 37 37 A E E -G 117 0C 64 80,-2.2 80,-2.5 -2,-0.1 2,-0.6 -0.997 32.5-134.2-151.4 143.5 -3.3 13.3 -15.7 38 38 A V E -G 116 0C 68 -2,-0.3 2,-0.6 78,-0.2 78,-0.2 -0.914 19.7-151.2-102.2 121.5 -2.0 15.3 -18.8 39 39 A L E -G 115 0C 0 76,-3.1 76,-2.5 -2,-0.6 3,-0.1 -0.819 21.1-121.5 -93.6 123.3 -1.2 18.9 -18.1 40 40 A K > - 0 0 151 -2,-0.6 3,-0.8 74,-0.2 69,-0.2 -0.200 36.3 -93.0 -60.1 148.0 -1.7 21.2 -21.1 41 41 A P T 3 S+ 0 0 52 0, 0.0 71,-0.2 0, 0.0 73,-0.1 -0.310 104.2 3.6 -62.6 147.0 1.3 23.1 -22.3 42 42 A K T 3 S+ 0 0 95 69,-2.0 2,-0.3 67,-0.5 68,-0.2 0.849 108.9 120.6 47.2 50.4 1.7 26.7 -21.0 43 43 A S E < -H 109 0D 16 -3,-0.8 66,-3.2 66,-0.7 2,-0.5 -0.889 64.8-123.1-139.5 163.3 -1.3 26.3 -18.7 44 44 A T E -H 108 0D 16 406,-0.6 2,-0.4 404,-0.4 64,-0.2 -0.950 28.9-169.9-107.7 127.3 -2.4 26.3 -15.0 45 45 A T E -H 107 0D 27 62,-2.6 62,-2.8 -2,-0.5 2,-1.1 -0.978 20.6-140.9-121.0 132.5 -4.1 23.1 -13.8 46 46 A F E -H 106 0D 88 -2,-0.4 2,-0.5 60,-0.2 60,-0.2 -0.795 27.3-159.0 -93.1 94.8 -5.8 22.8 -10.5 47 47 A V E -H 105 0D 1 58,-2.7 58,-2.5 -2,-1.1 2,-0.4 -0.674 8.1-138.4 -85.9 118.9 -4.7 19.3 -9.6 48 48 A K E -H 104 0D 134 -2,-0.5 -14,-0.5 56,-0.2 56,-0.2 -0.628 8.3-160.4 -78.8 129.1 -6.9 17.5 -7.0 49 49 A L - 0 0 0 54,-2.5 -17,-0.2 -2,-0.4 -1,-0.1 0.448 31.8-124.1 -96.5 1.6 -4.9 15.6 -4.4 50 50 A G S S+ 0 0 6 53,-0.3 -42,-2.9 1,-0.2 -41,-0.3 0.672 75.8 91.5 75.0 15.9 -7.7 13.3 -3.2 51 51 A I E -A 7 0A 0 52,-0.3 52,-2.7 -44,-0.2 2,-0.3 -0.956 54.6-156.0-139.5 157.4 -7.5 14.3 0.5 52 52 A K E -A 6 0A 17 -46,-2.1 -46,-2.9 -2,-0.3 2,-0.3 -0.934 26.3-176.4-125.1 149.7 -8.8 16.7 3.0 53 53 A A E -A 5 0A 4 48,-0.4 2,-0.3 -2,-0.3 -48,-0.2 -1.000 23.5-161.6-149.7 149.4 -6.8 17.6 6.1 54 54 A I E -A 4 0A 11 -50,-2.1 -50,-2.7 -2,-0.3 2,-0.4 -0.941 19.7-141.8-122.0 151.2 -6.7 19.4 9.4 55 55 A A E -AC 3 71A 1 16,-0.6 16,-2.6 -2,-0.3 2,-0.4 -0.940 10.9-157.4-113.2 138.6 -3.6 20.3 11.3 56 56 A L E +AC 2 70A 15 -54,-2.7 -54,-2.5 -2,-0.4 2,-0.3 -0.946 18.5 161.4-119.3 134.2 -3.3 20.2 15.1 57 57 A Q E - C 0 69A 20 12,-2.3 12,-2.9 -2,-0.4 2,-0.2 -0.904 46.8 -84.8-139.2 165.5 -0.8 22.1 17.2 58 58 A Y E - C 0 68A 83 -2,-0.3 10,-0.2 10,-0.2 297,-0.1 -0.539 55.6-101.8 -69.6 141.6 -0.6 23.1 20.9 59 59 A K - 0 0 121 8,-2.3 2,-0.3 -2,-0.2 -1,-0.1 -0.331 41.3-166.1 -59.8 147.2 -2.4 26.4 21.7 60 60 A S - 0 0 80 -3,-0.1 2,-0.3 2,-0.0 -3,-0.0 -0.982 23.4-117.0-133.0 147.6 -0.2 29.4 22.0 61 61 A N + 0 0 136 -2,-0.3 2,-0.3 2,-0.0 147,-0.1 -0.678 40.8 179.9 -80.4 132.2 -0.9 32.9 23.3 62 62 A Y - 0 0 85 -2,-0.3 2,-0.5 145,-0.1 145,-0.1 -0.962 33.5-102.8-134.8 154.6 -0.5 35.4 20.6 63 63 A Y + 0 0 45 -2,-0.3 2,-0.3 145,-0.1 222,-0.2 -0.656 49.6 158.6 -82.9 124.9 -0.8 39.2 20.4 64 64 A Y 0 0 127 -2,-0.5 93,-0.1 220,-0.1 220,-0.1 -0.976 360.0 360.0-153.3 127.0 -4.1 40.3 18.8 65 65 A K 0 0 146 -2,-0.3 221,-0.2 91,-0.2 93,-0.0 -0.125 360.0 360.0-138.2 360.0 -6.0 43.6 19.1 66 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 67 80 A N 0 0 123 0, 0.0 -8,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -43.9 -4.9 22.2 24.9 68 81 A I E -C 58 0A 62 -10,-0.2 2,-0.3 -12,-0.0 -10,-0.2 -0.908 360.0-171.7-115.7 137.5 -4.7 21.2 21.2 69 82 A V E -C 57 0A 51 -12,-2.9 -12,-2.3 -2,-0.4 2,-0.2 -0.966 30.0-105.8-134.9 149.1 -6.2 23.4 18.4 70 83 A N E -C 56 0A 65 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.524 48.2-175.0 -63.3 133.9 -6.8 23.3 14.7 71 84 A T E -C 55 0A 26 -16,-2.6 -16,-0.6 -2,-0.2 211,-0.1 -0.907 28.4 -98.6-133.5 162.7 -4.3 25.5 12.9 72 85 A S - 0 0 10 209,-0.3 57,-0.5 -2,-0.3 2,-0.3 -0.360 43.3-173.6 -67.8 159.9 -3.5 26.8 9.4 73 86 A F E -E 95 0B 3 22,-2.2 22,-2.9 55,-0.1 2,-0.3 -0.897 16.3-107.1-151.1 178.4 -0.7 25.0 7.5 74 87 A L E -EF 94 127B 9 53,-2.8 53,-2.3 -2,-0.3 2,-0.6 -0.827 4.2-148.9-121.3 148.8 1.3 25.3 4.3 75 88 A L E -EF 93 126B 4 18,-2.7 18,-2.7 -2,-0.3 51,-0.2 -0.954 28.0-177.6-113.0 110.3 1.5 23.6 1.0 76 89 A F E - F 0 125B 6 49,-2.8 49,-2.7 -2,-0.6 16,-0.1 -0.816 29.5-113.9-102.1 148.5 5.2 23.8 -0.3 77 90 A P E - F 0 124B 1 0, 0.0 47,-0.3 0, 0.0 2,-0.2 -0.461 37.8-113.8 -63.3 149.3 6.6 22.5 -3.6 78 91 A R > - 0 0 55 45,-2.6 3,-2.0 1,-0.1 4,-0.3 -0.625 23.0-118.0 -75.0 152.2 9.0 19.6 -3.1 79 92 A S G > S+ 0 0 83 1,-0.3 3,-2.1 -2,-0.2 4,-0.2 0.893 113.7 65.6 -60.7 -32.1 12.6 20.5 -4.1 80 93 A S G > S+ 0 0 42 1,-0.3 3,-1.0 2,-0.2 4,-0.3 0.629 79.9 78.1 -69.7 -8.8 12.3 17.8 -6.7 81 94 A I G X S+ 0 0 0 -3,-2.0 3,-1.6 1,-0.2 5,-0.4 0.789 79.4 76.1 -61.9 -22.3 9.7 19.8 -8.6 82 95 A S G < S+ 0 0 2 -3,-2.1 -1,-0.2 -4,-0.3 -2,-0.2 0.778 85.6 57.4 -65.6 -28.5 12.6 21.9 -9.8 83 96 A K G < S+ 0 0 177 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.659 102.9 66.7 -76.3 -14.7 13.7 19.2 -12.3 84 97 A T S < S- 0 0 17 -3,-1.6 25,-0.0 -4,-0.3 -3,-0.0 -0.478 91.3-117.5 -91.9 172.3 10.3 19.4 -14.0 85 98 A P S S+ 0 0 32 0, 0.0 25,-2.4 0, 0.0 2,-0.3 0.362 82.6 109.0 -86.5 7.7 8.7 22.3 -15.9 86 99 A L E -I 109 0D 0 -5,-0.4 2,-0.3 23,-0.2 23,-0.2 -0.669 45.4-178.7 -92.2 136.7 5.9 22.5 -13.3 87 100 A R E -I 108 0D 23 21,-2.1 21,-3.2 -2,-0.3 2,-0.7 -0.959 35.1-108.0-132.0 146.6 5.8 25.4 -10.8 88 101 A L E > -I 107 0D 7 293,-0.3 3,-1.9 -2,-0.3 19,-0.2 -0.680 27.7-150.2 -78.2 117.2 3.3 26.1 -8.0 89 102 A A T 3 S+ 0 0 2 17,-2.7 149,-0.3 -2,-0.7 -1,-0.2 0.871 94.1 42.3 -58.4 -43.4 1.3 29.1 -9.2 90 103 A N T 3 S- 0 0 15 16,-0.4 2,-2.4 1,-0.1 -1,-0.3 0.238 102.7-132.0 -92.0 16.7 0.6 30.6 -5.8 91 104 A S S < S+ 0 0 8 -3,-1.9 2,-0.3 135,-0.1 293,-0.2 -0.411 84.9 11.0 73.1 -69.0 4.2 30.1 -4.7 92 105 A I S S- 0 0 4 -2,-2.4 2,-0.3 149,-0.2 -16,-0.2 -0.988 83.9-128.2-139.4 131.9 3.3 28.5 -1.3 93 106 A G E -E 75 0B 3 -18,-2.7 -18,-2.7 -2,-0.3 2,-0.6 -0.647 13.1-152.2 -87.1 137.7 -0.3 27.5 -0.4 94 107 A L E -E 74 0B 22 -2,-0.3 2,-0.7 -20,-0.2 -20,-0.2 -0.949 7.5-165.4-111.6 114.3 -1.9 28.8 2.8 95 108 A I E -E 73 0B 21 -22,-2.9 -22,-2.2 -2,-0.6 2,-0.0 -0.893 17.8-139.7-101.7 109.5 -4.5 26.4 4.1 96 109 A D > - 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