==== 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 29-JUL-11 3T6Y . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR S.E.HAMPTON,B.BARAGANA,A.SCHIPANI,C.BOSCH-NAVARRETE,A.MUSSO- . 439 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 125 28.5 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 . 67 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 4.3 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 2 1 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 . 1 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 10 6 2 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, 0.0 132,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 144.8 2.1 19.0 14.2 2 2 A H E -Ab 53 133A 1 51,-2.4 51,-2.8 130,-0.2 2,-0.5 -0.933 360.0-153.9-117.7 125.4 -0.4 16.3 13.6 3 3 A L E -Ab 52 134A 0 130,-2.7 132,-2.0 -2,-0.5 2,-0.6 -0.816 4.8-160.0 -96.6 127.1 -2.4 15.9 10.4 4 4 A K E -Ab 51 135A 69 47,-2.4 47,-2.3 -2,-0.5 2,-0.4 -0.943 23.4-168.1 -97.2 124.0 -5.8 14.1 10.4 5 5 A I E -Ab 50 136A 0 130,-2.3 132,-2.1 -2,-0.6 2,-0.6 -0.951 15.7-157.1-116.9 131.4 -6.2 13.2 6.7 6 6 A V E -A 49 0A 6 43,-2.8 43,-1.9 -2,-0.4 2,-0.4 -0.930 14.3-145.4-107.7 119.1 -9.4 12.0 5.0 7 7 A C E -A 48 0A 23 -2,-0.6 41,-0.2 130,-0.4 40,-0.1 -0.681 4.1-147.9 -83.2 130.0 -8.9 10.1 1.8 8 8 A L S S+ 0 0 60 39,-2.6 2,-0.3 -2,-0.4 40,-0.1 0.349 74.9 18.8 -85.2 6.6 -11.6 10.7 -0.8 9 9 A S S > S- 0 0 57 38,-0.3 4,-2.4 1,-0.1 -1,-0.0 -0.971 78.2-108.7-166.4 161.8 -11.5 7.2 -2.4 10 10 A D H > S+ 0 0 114 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.910 116.7 58.1 -65.7 -39.6 -10.3 3.7 -1.7 11 11 A E H > S+ 0 0 107 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.926 109.9 44.3 -53.2 -49.8 -7.6 4.0 -4.2 12 12 A V H > S+ 0 0 4 1,-0.2 4,-1.5 2,-0.2 3,-0.3 0.876 106.3 61.6 -65.1 -39.7 -6.2 7.1 -2.3 13 13 A R H X S+ 0 0 85 -4,-2.4 4,-1.6 1,-0.2 3,-0.3 0.897 103.2 49.6 -51.2 -44.4 -6.6 5.3 1.0 14 14 A E H X S+ 0 0 104 -4,-2.0 4,-1.8 -3,-0.3 -1,-0.2 0.847 105.2 57.3 -65.0 -35.1 -4.2 2.5 -0.0 15 15 A M H < S+ 0 0 10 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.816 109.9 45.5 -67.6 -31.8 -1.6 5.0 -1.2 16 16 A Y H < S+ 0 0 3 -4,-1.5 3,-0.4 -3,-0.3 -1,-0.2 0.732 105.2 57.3 -89.8 -22.1 -1.6 6.5 2.3 17 17 A K H < S+ 0 0 135 -4,-1.6 2,-1.4 1,-0.2 -2,-0.2 0.915 105.8 56.4 -60.6 -42.5 -1.4 3.2 4.2 18 18 A N S < S+ 0 0 130 -4,-1.8 2,-0.7 -5,-0.1 -1,-0.2 -0.365 85.6 157.9 -80.3 53.3 1.8 2.5 2.3 19 19 A H 0 0 44 -2,-1.4 -3,-0.1 -3,-0.4 -4,-0.0 -0.767 360.0 360.0-109.7 119.9 3.6 5.8 3.3 20 20 A K 0 0 158 -2,-0.7 7,-0.1 7,-0.0 -1,-0.1 -0.698 360.0 360.0 -98.6 360.0 7.4 6.5 3.4 21 ! 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 22 25 A G 0 0 79 0, 0.0 366,-0.2 0, 0.0 367,-0.2 0.000 360.0 360.0 360.0 -1.5 11.5 13.3 12.2 23 26 A D - 0 0 107 109,-0.3 109,-2.1 1,-0.1 3,-0.0 -0.503 360.0-153.0 -98.2 151.9 10.5 15.1 9.0 24 27 A S S S+ 0 0 2 107,-0.2 102,-0.7 -2,-0.2 2,-0.4 0.651 80.1 44.7 -93.9 -21.1 9.2 18.6 8.4 25 28 A G E -D 125 0B 12 100,-0.2 2,-0.6 107,-0.1 100,-0.2 -0.966 67.8-146.0-121.9 143.9 7.2 18.1 5.2 26 29 A L E -D 124 0B 20 98,-2.7 98,-2.3 -2,-0.4 2,-0.0 -0.944 25.1-130.9-104.4 117.6 4.7 15.3 4.4 27 30 A D E -D 123 0B 28 -2,-0.6 2,-0.4 96,-0.2 96,-0.3 -0.412 17.5-150.7 -69.3 141.3 4.8 14.4 0.7 28 31 A L E -D 122 0B 2 94,-2.2 94,-0.7 -2,-0.0 93,-0.5 -0.917 14.7-125.1-110.0 145.1 1.4 14.2 -1.0 29 32 A F - 0 0 1 -2,-0.4 2,-0.4 17,-0.2 91,-0.2 -0.582 12.7-122.8 -87.8 144.7 0.7 11.9 -4.0 30 33 A I - 0 0 5 89,-2.8 88,-2.7 86,-0.3 89,-0.2 -0.746 33.1-162.6 -71.9 133.7 -0.6 12.8 -7.4 31 34 A V + 0 0 21 -2,-0.4 2,-0.3 14,-0.4 86,-0.2 0.417 58.9 34.6-110.1 5.7 -3.6 10.4 -7.3 32 35 A K S S- 0 0 148 84,-0.1 -1,-0.2 13,-0.0 83,-0.1 -0.950 85.7-103.4-161.8 129.2 -4.7 10.0 -11.0 33 36 A D + 0 0 103 -2,-0.3 2,-0.4 83,-0.1 83,-0.2 -0.398 52.5 177.1 -57.2 130.8 -2.8 10.0 -14.3 34 37 A E E -G 115 0C 58 81,-2.3 81,-2.8 -2,-0.1 2,-0.5 -0.999 30.9-140.1-145.7 135.2 -3.4 13.4 -15.8 35 38 A V E -G 114 0C 74 -2,-0.4 2,-0.5 79,-0.2 79,-0.2 -0.890 20.2-153.7 -95.9 127.5 -2.2 15.3 -18.9 36 39 A L E -G 113 0C 0 77,-3.5 77,-2.5 -2,-0.5 3,-0.1 -0.900 20.6-119.6-101.3 126.2 -1.4 19.0 -18.2 37 40 A K > - 0 0 153 -2,-0.5 3,-0.8 75,-0.2 70,-0.2 -0.143 34.6 -93.5 -66.3 156.4 -1.8 21.3 -21.2 38 41 A P T 3 S+ 0 0 55 0, 0.0 72,-0.2 0, 0.0 74,-0.1 -0.450 103.6 3.2 -66.1 145.2 1.1 23.3 -22.5 39 42 A K T 3 S+ 0 0 102 70,-2.2 2,-0.3 68,-0.4 69,-0.2 0.796 109.3 112.2 49.8 45.3 1.5 26.9 -21.0 40 43 A S E < -H 107 0D 20 -3,-0.8 67,-2.8 67,-0.6 2,-0.5 -0.863 67.2-116.5-141.8 171.1 -1.4 26.6 -18.7 41 44 A T E -H 106 0D 17 405,-0.4 2,-0.4 -2,-0.3 65,-0.2 -0.961 28.7-169.2-115.7 122.2 -2.5 26.4 -15.1 42 45 A T E -H 105 0D 27 63,-2.6 63,-2.6 -2,-0.5 2,-1.1 -0.930 19.8-140.6-114.6 134.5 -4.2 23.2 -13.9 43 46 A F E -H 104 0D 92 -2,-0.4 2,-0.5 61,-0.2 61,-0.2 -0.761 25.9-161.6 -95.1 95.2 -5.9 22.7 -10.6 44 47 A V E -H 103 0D 2 59,-2.8 59,-2.4 -2,-1.1 2,-0.6 -0.665 10.1-137.9 -88.0 119.9 -4.8 19.2 -9.7 45 48 A K E -H 102 0D 125 -2,-0.5 -14,-0.4 57,-0.2 57,-0.2 -0.679 6.3-158.1 -80.9 121.5 -7.0 17.6 -7.0 46 49 A L - 0 0 1 55,-2.4 -17,-0.2 -2,-0.6 -1,-0.1 0.417 31.8-124.9 -81.4 5.8 -5.0 15.7 -4.5 47 50 A G S S+ 0 0 6 54,-0.2 -39,-2.6 1,-0.2 2,-0.3 0.724 75.4 93.2 65.1 18.3 -7.9 13.4 -3.4 48 51 A I E -A 7 0A 0 53,-0.4 53,-2.6 -41,-0.2 2,-0.3 -0.968 55.5-155.2-139.1 158.6 -7.6 14.3 0.2 49 52 A K E -A 6 0A 15 -43,-1.9 -43,-2.8 -2,-0.3 2,-0.3 -0.936 25.4-176.2-120.7 152.0 -8.9 16.7 2.9 50 53 A A E -A 5 0A 2 49,-0.4 2,-0.3 -2,-0.3 -45,-0.2 -0.996 21.5-163.9-151.3 145.7 -6.8 17.5 6.0 51 54 A I E -A 4 0A 9 -47,-2.3 -47,-2.4 -2,-0.3 2,-0.4 -0.918 19.2-140.2-118.4 156.6 -6.7 19.3 9.3 52 55 A A E -AC 3 69A 1 17,-0.7 17,-2.5 -2,-0.3 2,-0.4 -0.957 9.5-156.8-119.5 130.8 -3.7 20.2 11.3 53 56 A L E +AC 2 68A 14 -51,-2.8 -51,-2.4 -2,-0.4 2,-0.3 -0.891 19.9 159.7-110.3 130.3 -3.4 20.0 15.2 54 57 A Q E - C 0 67A 20 13,-2.3 13,-3.0 -2,-0.4 2,-0.2 -0.926 48.3 -78.0-134.0 161.6 -0.8 22.0 17.3 55 58 A Y E - C 0 66A 80 -2,-0.3 11,-0.2 11,-0.2 298,-0.1 -0.495 57.5-103.2 -58.0 128.7 -0.5 23.1 20.9 56 59 A K - 0 0 125 9,-2.6 2,-0.4 -2,-0.2 -1,-0.1 -0.127 43.9-158.5 -40.3 142.3 -2.6 26.1 21.7 57 60 A S - 0 0 86 -3,-0.1 2,-0.5 2,-0.0 -1,-0.1 -0.975 21.5-126.1-133.7 153.1 -0.7 29.2 21.9 58 61 A N + 0 0 133 -2,-0.4 2,-0.4 2,-0.0 149,-0.1 -0.827 40.0 178.0 -85.5 131.2 -1.1 32.6 23.4 59 62 A Y - 0 0 81 -2,-0.5 2,-0.5 2,-0.1 147,-0.1 -0.991 36.3-103.4-137.2 146.2 -0.6 35.1 20.6 60 63 A Y + 0 0 49 -2,-0.4 2,-0.3 147,-0.0 225,-0.1 -0.573 51.0 160.3 -69.1 121.1 -0.8 38.8 20.6 61 64 A Y 0 0 98 -2,-0.5 94,-0.1 223,-0.1 223,-0.1 -0.881 360.0 360.0-151.1 113.3 -4.1 39.8 19.0 62 65 A K 0 0 139 -2,-0.3 224,-0.1 92,-0.1 -1,-0.0 0.591 360.0 360.0-115.8 360.0 -5.8 43.2 19.5 63 ! 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 64 79 A S 0 0 130 0, 0.0 -9,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -53.7 -7.8 20.1 24.9 65 80 A N + 0 0 89 -9,-0.1 -9,-2.6 2,-0.0 2,-0.6 0.031 360.0 102.7 -85.8 19.0 -4.7 22.3 24.7 66 81 A I E -C 55 0A 41 -11,-0.2 2,-0.4 -13,-0.0 -11,-0.2 -0.915 54.8-176.6-106.5 117.7 -4.8 21.0 21.1 67 82 A V E -C 54 0A 54 -13,-3.0 -13,-2.3 -2,-0.6 2,-0.2 -0.888 33.2-105.9-117.7 151.3 -6.1 23.3 18.4 68 83 A N E -C 53 0A 64 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.454 46.8-169.4 -54.5 135.0 -6.8 23.3 14.7 69 84 A T E -C 52 0A 18 -17,-2.5 -17,-0.7 26,-0.2 2,-0.1 -0.893 23.3-112.7-135.4 154.9 -4.1 25.3 13.0 70 85 A S - 0 0 4 -2,-0.3 57,-0.5 211,-0.2 2,-0.3 -0.469 41.2-173.5 -85.1 164.5 -3.6 26.7 9.6 71 86 A F E -E 93 0B 3 22,-3.3 22,-3.2 -2,-0.1 2,-0.3 -0.936 17.3 -99.7-157.3 179.8 -0.8 25.1 7.5 72 87 A L E -EF 92 125B 10 53,-2.4 53,-2.2 -2,-0.3 2,-0.6 -0.793 6.8-153.4-119.0 141.2 1.3 25.3 4.4 73 88 A L E -EF 91 124B 3 18,-2.6 18,-2.6 -2,-0.3 51,-0.2 -0.952 27.6-179.2-112.9 112.9 1.5 23.5 1.0 74 89 A F E - F 0 123B 4 49,-2.9 49,-2.6 -2,-0.6 2,-0.1 -0.818 30.7-112.4-107.2 149.3 5.0 23.6 -0.4 75 90 A P E - F 0 122B 3 0, 0.0 47,-0.3 0, 0.0 2,-0.2 -0.510 36.7-114.6 -66.3 145.9 6.4 22.3 -3.6 76 91 A R > - 0 0 52 45,-3.5 3,-2.1 -2,-0.1 4,-0.3 -0.554 26.5-119.5 -70.2 151.7 8.8 19.4 -3.1 77 92 A S G > S+ 0 0 77 1,-0.3 3,-1.4 -2,-0.2 4,-0.2 0.782 111.3 68.8 -76.4 -16.5 12.2 20.5 -4.2 78 93 A S G > S+ 0 0 39 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.547 77.2 81.2 -74.4 -2.9 12.2 17.8 -6.8 79 94 A I G X S+ 0 0 0 -3,-2.1 3,-2.0 42,-0.2 5,-0.4 0.838 77.0 76.8 -64.2 -26.5 9.5 19.7 -8.6 80 95 A S G < S+ 0 0 2 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.729 83.4 61.0 -52.1 -32.8 12.5 21.8 -10.0 81 96 A K G < S+ 0 0 164 -3,-0.9 -1,-0.3 -4,-0.2 -2,-0.1 0.678 102.1 62.7 -70.3 -22.9 13.4 19.1 -12.4 82 97 A T S < S- 0 0 15 -3,-2.0 31,-0.0 -4,-0.3 -3,-0.0 -0.471 90.9-117.1 -95.1 170.3 10.1 19.4 -14.2 83 98 A P S S+ 0 0 28 0, 0.0 25,-2.4 0, 0.0 2,-0.5 0.389 80.6 114.1 -84.0 6.7 8.6 22.4 -15.9 84 99 A L E -I 107 0D 0 -5,-0.4 2,-0.3 23,-0.2 23,-0.2 -0.665 43.3-177.3 -83.2 125.7 5.8 22.5 -13.3 85 100 A R E -I 106 0D 24 21,-2.7 21,-3.3 -2,-0.5 2,-0.8 -0.908 32.9-113.1-119.3 149.4 5.7 25.5 -11.0 86 101 A L E > -I 105 0D 9 294,-0.3 3,-2.2 -2,-0.3 19,-0.2 -0.723 25.4-149.7 -84.5 114.0 3.3 26.1 -8.1 87 102 A A T 3 S+ 0 0 1 17,-2.5 151,-0.3 -2,-0.8 -1,-0.2 0.825 94.3 40.2 -56.1 -41.8 1.2 29.1 -9.3 88 103 A N T 3 S- 0 0 14 16,-0.3 2,-2.7 1,-0.1 -1,-0.3 0.094 101.2-134.3 -93.0 21.9 0.5 30.6 -5.8 89 104 A S S < S+ 0 0 8 -3,-2.2 2,-0.4 137,-0.1 294,-0.2 -0.325 84.4 13.3 62.6 -69.4 4.2 29.9 -4.6 90 105 A I S S- 0 0 4 -2,-2.7 2,-0.3 151,-0.2 -16,-0.2 -0.979 83.7-132.3-136.3 125.0 3.2 28.4 -1.2 91 106 A G E -E 73 0B 4 -18,-2.6 -18,-2.6 -2,-0.4 2,-0.6 -0.581 12.1-149.8 -80.8 136.9 -0.4 27.5 -0.5 92 107 A L E -E 72 0B 25 -2,-0.3 2,-0.6 -20,-0.2 -20,-0.2 -0.933 9.9-167.5-100.5 115.8 -1.9 28.7 2.7 93 108 A I E -E 71 0B 21 -22,-3.2 -22,-3.3 -2,-0.6 2,-0.1 -0.927 19.2-136.1-106.6 122.7 -4.6 26.4 4.0 94 109 A D > - 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