==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-AUG-10 3OGA . COMPND 2 MOLECULE: NUCLEOSIDE TRIPHOSPHATASE NUDI; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR A.S.HALAVATY,G.MINASOV,L.SHUVALOVA,J.WINSOR,I.DUBROVSKA,S.PE . 263 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 25.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 28 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 0 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 6 0 0 0 2 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 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 0 A A 0 0 154 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 31.8 51.7 63.6 26.3 2 1 A M - 0 0 53 1,-0.1 177,-0.2 82,-0.0 2,-0.2 -0.430 360.0-102.9 -71.4 143.7 50.4 63.3 22.8 3 2 A R E +a 84 0A 78 80,-0.8 82,-2.9 -2,-0.1 2,-0.4 -0.462 48.2 179.8 -64.5 131.3 46.6 63.4 22.5 4 3 A Q E +a 85 0A 84 80,-0.2 2,-0.3 -2,-0.2 82,-0.2 -0.997 5.2 173.8-140.9 135.6 45.3 59.9 21.9 5 4 A R E -a 86 0A 67 80,-2.1 82,-2.0 -2,-0.4 2,-0.5 -0.978 29.6-131.6-140.0 154.3 41.8 58.6 21.4 6 5 A T E -a 87 0A 25 -2,-0.3 30,-2.0 30,-0.3 2,-0.4 -0.921 29.7-161.6-103.8 126.6 39.9 55.5 20.5 7 6 A I E -aB 88 35A 26 80,-3.2 82,-3.2 -2,-0.5 2,-0.5 -0.941 7.8-152.0-114.4 132.9 37.3 56.2 17.9 8 7 A V E -aB 89 34A 0 26,-2.9 26,-2.0 -2,-0.4 82,-0.2 -0.881 17.7-178.0-104.2 131.2 34.2 54.0 17.1 9 8 A C E -a 90 0A 23 80,-2.7 82,-2.8 -2,-0.5 2,-0.4 -0.992 14.8-148.1-133.4 129.6 32.9 54.1 13.5 10 9 A P E -a 91 0A 3 0, 0.0 2,-0.8 0, 0.0 22,-0.5 -0.800 4.5-156.0 -98.0 133.3 29.9 52.3 12.0 11 10 A L E -a 92 0A 2 80,-2.9 82,-2.8 -2,-0.4 2,-0.5 -0.943 28.1-159.2 -99.9 103.9 29.8 51.2 8.4 12 11 A I E -a 93 0A 2 -2,-0.8 7,-2.5 7,-0.3 2,-0.4 -0.769 12.6-175.6 -99.6 127.0 26.0 51.1 8.0 13 12 A Q E +aC 94 18A 62 80,-2.1 82,-2.5 -2,-0.5 2,-0.3 -0.949 9.1 177.2-121.2 141.1 24.4 49.1 5.3 14 13 A N E > S- C 0 17A 9 3,-2.6 3,-2.4 -2,-0.4 82,-0.1 -0.941 74.0 -21.2-144.1 124.3 20.8 48.7 4.2 15 14 A D T 3 S- 0 0 131 -2,-0.3 3,-0.1 1,-0.3 81,-0.0 0.842 128.3 -48.6 46.5 42.4 19.5 46.7 1.3 16 15 A G T 3 S+ 0 0 28 1,-0.3 2,-0.3 97,-0.1 -1,-0.3 0.363 116.3 109.0 85.0 -5.6 23.0 46.7 -0.3 17 16 A C E < -C 14 0A 8 -3,-2.4 -3,-2.6 96,-0.2 2,-0.4 -0.812 58.0-138.7-105.5 150.1 23.6 50.5 0.0 18 17 A Y E -CD 13 112A 20 94,-2.9 94,-3.1 -2,-0.3 2,-0.4 -0.845 16.4-121.3-109.5 141.1 26.0 52.2 2.4 19 18 A L E - D 0 111A 5 -7,-2.5 2,-0.4 -2,-0.4 -7,-0.3 -0.650 28.8-178.9 -83.7 127.1 25.4 55.3 4.3 20 19 A L E - D 0 110A 0 90,-2.8 90,-2.3 -2,-0.4 2,-0.4 -0.962 11.4-153.4-119.5 146.0 27.7 58.3 3.8 21 20 A C E -ED 30 109A 0 9,-3.0 9,-2.6 -2,-0.4 2,-0.6 -0.959 12.0-134.9-120.6 134.1 27.5 61.6 5.6 22 21 A K E -ED 29 108A 55 86,-2.6 85,-3.0 -2,-0.4 86,-1.0 -0.755 26.2-126.7 -92.2 119.0 28.7 64.9 4.3 23 22 A M E - D 0 106A 70 5,-2.9 83,-0.2 -2,-0.6 82,-0.1 -0.304 29.1-103.7 -62.6 143.5 30.6 66.8 6.9 24 23 A A 0 0 48 81,-1.9 4,-0.2 1,-0.2 -1,-0.1 -0.386 360.0 360.0 -65.1 144.6 29.4 70.4 7.6 25 24 A D 0 0 167 2,-0.1 -1,-0.2 -3,-0.1 81,-0.1 -0.103 360.0 360.0 -47.9 360.0 31.6 73.1 6.0 26 ! 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 27 31 A G 0 0 58 0, 0.0 -2,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 86.1 33.4 69.5 3.7 28 32 A Q - 0 0 75 -4,-0.2 -5,-2.9 -6,-0.1 2,-0.3 -0.419 360.0 -98.6 -97.9 170.1 34.0 65.9 2.5 29 33 A W E +Ef 22 122A 27 92,-2.8 94,-2.3 -7,-0.2 2,-0.3 -0.675 52.7 154.2 -89.5 141.1 31.9 62.7 2.7 30 34 A A E -E 21 0A 4 -9,-2.6 -9,-3.0 -2,-0.3 2,-0.2 -0.955 46.5 -92.1-154.8 170.0 32.6 60.2 5.5 31 35 A L - 0 0 22 -2,-0.3 -20,-0.1 -11,-0.2 -11,-0.1 -0.612 50.2-116.5 -81.4 154.7 31.4 57.5 7.8 32 36 A S + 0 0 6 -22,-0.5 2,-0.2 -2,-0.2 -1,-0.1 -0.120 51.9 124.5 -80.3-178.6 30.1 58.8 11.1 33 37 A G - 0 0 14 -24,-0.2 2,-0.3 16,-0.2 -24,-0.2 -0.725 27.1-163.7 142.8 167.3 31.7 58.0 14.4 34 38 A G E -B 8 0A 11 -26,-2.0 -26,-2.9 -2,-0.2 2,-0.1 -0.964 31.5 -57.3-169.7-178.9 33.2 59.4 17.5 35 39 A G E -B 7 0A 12 -2,-0.3 2,-0.5 -28,-0.2 -28,-0.2 -0.373 40.4-121.1 -82.2 150.9 35.3 59.0 20.6 36 40 A V - 0 0 12 -30,-2.0 -30,-0.3 -2,-0.1 6,-0.1 -0.820 33.5-148.6 -86.6 128.0 34.8 56.6 23.4 37 41 A E > - 0 0 81 -2,-0.5 3,-2.1 4,-0.2 8,-0.1 -0.544 31.5 -74.5 -97.3 160.6 34.3 58.5 26.7 38 42 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.264 118.3 17.0 -56.0 136.3 35.3 57.5 30.2 39 43 A G T 3 S+ 0 0 54 1,-0.3 2,-0.4 -3,-0.1 -3,-0.0 0.408 99.7 117.8 82.9 -3.4 33.1 54.8 31.6 40 44 A E < - 0 0 39 -3,-2.1 -1,-0.3 4,-0.0 2,-0.2 -0.796 60.5-133.5 -97.8 141.7 31.6 53.8 28.3 41 45 A R > - 0 0 98 -2,-0.4 4,-2.5 -3,-0.1 5,-0.2 -0.536 33.2-109.5 -78.2 157.3 31.8 50.4 26.6 42 46 A I H > S+ 0 0 5 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.887 118.4 45.6 -59.6 -42.2 32.8 50.6 22.9 43 47 A E H > S+ 0 0 67 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.823 110.6 54.9 -70.3 -30.3 29.4 49.5 21.6 44 48 A E H > S+ 0 0 103 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.931 109.1 47.8 -63.8 -43.9 27.7 51.9 24.1 45 49 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.917 111.6 51.5 -62.5 -42.3 29.8 54.8 22.6 46 50 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.940 110.8 46.0 -61.4 -48.7 28.9 53.6 19.1 47 51 A R H X S+ 0 0 101 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.884 112.6 51.6 -63.3 -38.4 25.1 53.6 19.8 48 52 A R H X S+ 0 0 38 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.929 110.0 48.7 -61.7 -49.2 25.4 57.0 21.5 49 53 A E H X S+ 0 0 17 -4,-2.6 4,-2.6 1,-0.2 5,-0.4 0.888 111.1 51.4 -58.7 -40.7 27.2 58.5 18.5 50 54 A I H X>S+ 0 0 8 -4,-2.3 4,-2.9 -5,-0.2 5,-0.7 0.953 111.1 45.9 -62.7 -49.4 24.6 57.0 16.1 51 55 A R H X5S+ 0 0 118 -4,-2.4 4,-1.0 3,-0.2 -2,-0.2 0.907 116.7 46.3 -61.1 -40.8 21.7 58.5 18.0 52 56 A E H <5S+ 0 0 103 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.924 125.3 27.8 -65.3 -47.3 23.4 61.9 18.3 53 57 A E H <5S+ 0 0 0 -4,-2.6 50,-0.9 -5,-0.2 -2,-0.2 0.809 135.0 26.6 -86.6 -34.5 24.5 62.2 14.7 54 58 A L H <5S- 0 0 0 -4,-2.9 47,-2.9 -5,-0.4 3,-0.2 0.431 106.3-121.1-114.9 -7.2 21.9 60.1 12.8 55 59 A G << - 0 0 12 -4,-1.0 3,-0.2 -5,-0.7 -1,-0.2 -0.132 24.1 -75.2 93.3 174.6 18.9 60.3 15.1 56 60 A E S S+ 0 0 150 1,-0.2 -1,-0.1 -4,-0.1 -5,-0.1 0.356 112.0 70.0 -94.4 -2.3 16.5 58.2 17.0 57 61 A Q S S+ 0 0 120 -3,-0.2 42,-0.3 42,-0.2 -1,-0.2 0.689 74.2 100.0 -88.1 -21.0 14.4 56.8 14.2 58 62 A L - 0 0 19 -3,-0.2 2,-0.5 -4,-0.2 40,-0.1 -0.442 59.3-158.7 -68.2 136.4 17.2 54.6 12.8 59 63 A I - 0 0 100 -2,-0.1 37,-3.9 38,-0.0 38,-0.9 -0.983 1.7-153.6-123.2 120.1 16.9 51.0 13.8 60 64 A L E -G 95 0A 32 -2,-0.5 35,-0.3 35,-0.3 3,-0.1 -0.763 11.1-172.9 -92.5 135.1 19.9 48.7 13.7 61 65 A S E S+ 0 0 77 33,-2.9 2,-0.3 -2,-0.4 34,-0.2 0.707 72.6 12.5 -96.3 -26.6 19.4 45.0 13.2 62 66 A D E -G 94 0A 89 32,-1.6 32,-2.4 2,-0.0 2,-0.4 -0.978 52.6-172.8-154.0 139.2 23.0 43.9 13.7 63 67 A I E +G 93 0A 18 -2,-0.3 30,-0.2 30,-0.2 -20,-0.0 -0.986 18.5 169.1-131.2 122.1 26.2 45.4 15.0 64 68 A T E -G 92 0A 62 28,-2.5 28,-2.8 -2,-0.4 2,-0.1 -0.998 37.9-113.5-136.8 128.4 29.4 43.4 14.7 65 69 A P E +G 91 0A 43 0, 0.0 26,-0.2 0, 0.0 3,-0.1 -0.433 37.2 173.9 -56.5 135.4 33.0 44.4 15.2 66 70 A W E - 0 0 44 24,-2.6 2,-0.3 1,-0.4 25,-0.2 0.734 46.5 -42.7-107.7 -77.1 34.9 44.2 11.9 67 71 A T E -G 90 0A 9 23,-1.0 23,-2.7 140,-0.2 -1,-0.4 -0.875 44.0-139.8-150.2 177.8 38.5 45.5 12.1 68 72 A F E +G 89 0A 2 -2,-0.3 2,-0.3 21,-0.2 21,-0.2 -0.916 15.8 169.8-140.0 161.7 40.7 48.2 13.5 69 73 A R E -G 88 0A 27 19,-1.4 19,-3.2 -2,-0.3 2,-0.2 -0.962 27.2-116.7-160.0 168.0 43.7 50.4 12.5 70 74 A D E -G 87 0A 28 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.647 25.5-176.5-106.0 167.5 45.7 53.3 13.8 71 75 A D E -G 86 0A 40 15,-1.9 15,-2.7 -2,-0.2 2,-0.4 -0.979 16.7-145.8-154.6 156.0 46.1 56.8 12.3 72 76 A I E +G 85 0A 80 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.996 22.6 178.8-127.9 131.9 48.0 59.9 13.0 73 77 A R E -G 84 0A 127 11,-2.4 11,-2.8 -2,-0.4 2,-0.6 -0.922 26.1-137.6-130.8 153.1 46.6 63.3 12.2 74 78 A I E -G 83 0A 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.3 -0.974 27.8-164.6-112.6 113.9 47.7 66.9 12.7 75 79 A K E -G 82 0A 92 7,-3.4 7,-3.0 -2,-0.6 2,-0.6 -0.800 13.7-155.9-101.7 141.6 44.8 69.0 13.9 76 80 A T E G 81 0A 90 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.966 360.0 360.0-118.0 109.7 44.6 72.8 13.9 77 81 A Y 0 0 131 3,-2.3 0, 0.0 -2,-0.6 0, 0.0 -0.340 360.0 360.0 -69.4 360.0 42.2 74.1 16.5 78 ! 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 79 84 A G 0 0 113 0, 0.0 2,-0.2 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 98.7 44.4 78.1 17.1 80 85 A R - 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G 0 60A 3 -82,-2.5 -35,-0.3 -2,-0.5 -80,-0.3 -0.789 12.0-147.7-101.1 146.4 20.1 48.9 9.6 96 101 A A S S+ 0 0 64 -37,-3.9 2,-0.2 -2,-0.3 -36,-0.2 0.676 84.1 11.2 -81.7 -20.8 16.5 47.7 9.4 97 102 A N - 0 0 30 -38,-0.9 -36,-0.1 2,-0.1 -2,-0.1 -0.794 69.8-121.3-143.1-175.3 15.4 51.0 7.9 98 103 A R + 0 0 90 -2,-0.2 2,-1.1 -40,-0.1 -40,-0.1 0.220 56.0 140.1-121.6 21.5 16.9 54.1 6.3 99 104 A D + 0 0 83 -42,-0.3 2,-0.4 -40,-0.1 -42,-0.2 -0.496 26.3 172.3 -76.7 95.0 15.3 56.7 8.6 100 105 A I - 0 0 13 -2,-1.1 2,-0.4 -43,-0.1 -45,-0.2 -0.851 20.0-175.8-110.0 138.7 18.1 59.2 9.2 101 106 A C - 0 0 67 -47,-2.9 2,-0.1 -2,-0.4 -43,-0.1 -0.924 21.5-149.2-131.6 104.2 17.9 62.5 11.0 102 107 A I - 0 0 59 -2,-0.4 -48,-0.2 -48,-0.1 2,-0.1 -0.401 6.7-155.8 -83.3 156.4 21.1 64.5 10.8 103 108 A N > - 0 0 48 -50,-0.9 3,-1.3 -2,-0.1 -50,-0.1 -0.327 47.2 -72.9-107.6-170.2 22.5 67.0 13.4 104 109 A D T 3 S+ 0 0 146 1,-0.3 -80,-0.1 -2,-0.1 -51,-0.1 0.576 121.4 72.3 -70.0 -11.5 25.0 69.9 13.0 105 110 A E T 3 S+ 0 0 85 1,-0.1 -81,-1.9 -82,-0.1 2,-0.4 0.796 102.2 50.8 -70.8 -22.8 28.0 67.6 12.5 106 111 A F E < -D 23 0A 10 -3,-1.3 -83,-0.2 -83,-0.2 3,-0.1 -0.925 53.5-170.6-125.1 143.6 26.5 66.8 9.0 107 112 A Q E S- 0 0 93 -85,-3.0 2,-0.3 -2,-0.4 -84,-0.2 0.623 78.4 -15.1 -94.6 -24.3 25.2 68.9 6.1 108 113 A D E -D 22 0A 75 -86,-1.0 -86,-2.6 2,-0.0 2,-0.3 -0.963 57.7-148.9-169.6 172.1 23.8 65.9 4.1 109 114 A Y E -D 21 0A 80 -2,-0.3 2,-0.3 -88,-0.3 -88,-0.2 -0.967 7.4-165.6-153.9 163.2 23.7 62.1 3.8 110 115 A A E -D 20 0A 16 -90,-2.3 -90,-2.8 -2,-0.3 2,-0.6 -0.984 23.3-136.0-153.7 145.3 23.3 59.5 1.2 111 116 A W E -D 19 0A 46 -2,-0.3 2,-0.4 -92,-0.2 -92,-0.2 -0.916 40.4-167.4 -99.8 115.6 22.6 55.8 0.8 112 117 A V E -D 18 0A 2 -94,-3.1 -94,-2.9 -2,-0.6 5,-0.1 -0.885 21.6-128.9-119.8 132.6 25.1 54.8 -1.9 113 118 A K >> - 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