==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DNA REPAIR 14-SEP-95 1MUT . COMPND 2 MOLECULE: NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.ABEYGUNAWARDANA,D.J.WEBER,A.G.GITTIS,D.N.FRICK,J.LIN,A.- . 129 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 59 45.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 13.2 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 . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 . 1 0.8 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 . 10 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 1 1 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 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 PARALLEL BRIDGES PER LADDER . 1 3 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 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 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 0 133 0, 0.0 2,-0.3 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 48.6 14.2 17.2 9.3 2 2 A K - 0 0 156 75,-0.1 77,-0.9 77,-0.0 2,-0.6 -0.803 360.0-108.5-118.3 162.3 14.9 13.5 8.9 3 3 A K E -a 79 0A 152 -2,-0.3 2,-0.5 75,-0.1 77,-0.1 -0.785 36.1-175.2 -92.6 119.1 14.5 11.1 5.9 4 4 A L E +a 80 0A 81 75,-1.4 77,-1.9 -2,-0.6 2,-0.4 -0.945 6.5 173.2-116.4 128.6 11.6 8.6 6.4 5 5 A Q E -a 81 0A 73 -2,-0.5 35,-1.2 75,-0.1 77,-0.2 -0.952 5.4-175.4-137.9 119.5 10.9 5.9 3.8 6 6 A I - 0 0 37 75,-1.5 2,-0.4 -2,-0.4 77,-0.1 -0.449 17.5-136.8-102.5 179.7 8.3 3.1 4.3 7 7 A A + 0 0 5 -2,-0.1 32,-0.5 75,-0.1 2,-0.3 -0.881 25.3 173.5-142.4 108.2 7.5 0.1 2.1 8 8 A V - 0 0 1 75,-0.4 77,-0.6 -2,-0.4 2,-0.3 -0.745 12.4-165.6-113.1 164.2 3.9 -1.0 1.4 9 9 A G E -c 85 0B 0 -2,-0.3 2,-0.3 75,-0.1 28,-0.2 -0.930 6.1-158.2-149.7 120.6 2.4 -3.6 -0.9 10 10 A I E -c 86 0B 6 75,-0.7 77,-1.5 -2,-0.3 2,-0.3 -0.712 9.7-148.9 -99.0 152.9 -1.3 -3.8 -1.9 11 11 A I + 0 0 0 -2,-0.3 8,-1.5 8,-0.2 2,-0.3 -0.885 15.2 177.8-120.6 153.4 -2.9 -7.0 -3.2 12 12 A R E +D 18 0C 74 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.838 26.1 110.6-155.8 114.1 -5.7 -7.5 -5.7 13 13 A N E >> +D 17 0C 28 4,-1.6 2,-2.5 -2,-0.3 4,-1.7 -0.807 37.0 75.1-158.8-159.6 -7.2 -10.8 -6.9 14 14 A E T 34 S- 0 0 148 1,-0.3 4,-0.0 -2,-0.2 75,-0.0 -0.446 125.3 -35.7 77.9 -72.5 -10.2 -13.1 -6.8 15 15 A N T 34 S- 0 0 143 -2,-2.5 -1,-0.3 2,-0.1 91,-0.0 0.372 119.9 -38.9-147.4 -47.3 -12.2 -10.8 -9.1 16 16 A N T <4 S+ 0 0 36 -3,-0.7 91,-0.8 89,-0.0 2,-0.3 0.117 94.1 127.0 179.2 35.4 -11.3 -7.2 -8.4 17 17 A E E < -DE 13 106C 43 -4,-1.7 -4,-1.6 89,-0.2 2,-0.3 -0.806 40.7-151.5-107.3 148.9 -10.9 -7.0 -4.6 18 18 A I E -DE 12 105C 16 87,-1.7 87,-2.2 -2,-0.3 2,-1.6 -0.858 23.2-123.6-116.8 156.1 -7.9 -5.6 -2.8 19 19 A F E + E 0 104C 18 -8,-1.5 85,-0.3 -2,-0.3 -8,-0.2 -0.555 58.9 156.5 -92.5 69.5 -6.4 -6.4 0.7 20 20 A I E - E 0 103C 1 -2,-1.6 83,-1.6 83,-1.6 2,-0.4 0.093 40.0-112.7 -82.1-161.2 -6.7 -2.8 1.7 21 21 A T E +F 34 0D 2 13,-0.7 13,-1.5 81,-0.3 2,-0.2 -0.994 36.1 162.3-141.0 132.2 -6.9 -1.2 5.1 22 22 A R E -F 33 0D 66 -2,-0.4 2,-1.2 11,-0.2 80,-0.2 -0.756 54.0 -59.5-137.0-175.5 -9.8 0.7 6.7 23 23 A R - 0 0 99 9,-0.6 3,-0.1 -2,-0.2 10,-0.1 -0.544 48.0-162.6 -72.3 99.2 -11.0 1.8 10.1 24 24 A A S S- 0 0 80 -2,-1.2 -1,-0.2 1,-0.2 76,-0.0 0.929 75.9 -28.4 -44.9 -85.8 -11.4 -1.5 12.0 25 25 A A S S+ 0 0 102 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.332 129.0 57.4-130.9 52.6 -13.6 -0.3 14.8 26 26 A D + 0 0 130 -3,-0.1 -3,-0.1 0, 0.0 0, 0.0 -0.308 45.9 118.5-145.7-128.8 -12.7 3.4 15.2 27 27 A A - 0 0 26 -2,-0.1 3,-0.1 -5,-0.1 4,-0.1 0.271 51.9-128.7 67.8 154.0 -12.7 6.5 12.9 28 28 A H S S+ 0 0 192 1,-0.4 2,-0.3 2,-0.1 3,-0.0 0.821 75.9 0.5-103.3 -70.4 -14.9 9.5 13.8 29 29 A M S S- 0 0 151 2,-0.0 -1,-0.4 0, 0.0 -2,-0.0 -0.905 115.1 -2.6-122.3 151.9 -17.0 10.5 10.7 30 30 A A S S- 0 0 75 -2,-0.3 2,-0.3 -3,-0.1 -2,-0.1 0.134 94.0 -72.8 56.8 174.1 -17.2 8.9 7.2 31 31 A N - 0 0 72 -4,-0.1 2,-0.4 -9,-0.0 -4,-0.1 -0.809 47.7-170.3-104.8 145.3 -14.9 6.0 6.4 32 32 A K + 0 0 114 -2,-0.3 -9,-0.6 83,-0.1 2,-0.2 -0.994 7.9 170.3-136.5 141.5 -11.1 6.4 5.8 33 33 A L E +F 22 0D 1 81,-1.0 2,-0.2 -2,-0.4 -11,-0.2 -0.780 3.5 177.0-136.8-178.0 -8.5 3.9 4.5 34 34 A E E -F 21 0D 83 -13,-1.5 -13,-0.7 -2,-0.2 80,-0.0 -0.804 36.0 -68.0-161.7-155.9 -4.9 3.9 3.4 35 35 A F - 0 0 4 -2,-0.2 -15,-0.1 1,-0.2 -25,-0.1 -0.881 42.1-115.0-117.3 150.3 -2.1 1.6 2.2 36 36 A P + 0 0 4 0, 0.0 61,-0.2 0, 0.0 2,-0.2 0.432 47.5 143.5 -58.0-152.9 -0.2 -1.1 4.2 37 37 A G - 0 0 1 59,-0.4 -29,-0.2 -28,-0.2 61,-0.1 -0.685 26.1-176.9 135.0 170.0 3.5 -0.7 4.8 38 38 A G - 0 0 43 -31,-0.2 2,-0.3 -2,-0.2 -30,-0.1 0.125 59.8 -46.0-164.8 -61.3 6.1 -1.4 7.5 39 39 A K - 0 0 122 -32,-0.5 -33,-0.2 -35,-0.0 3,-0.2 -0.906 27.4-147.9 178.2 153.5 9.6 -0.1 6.7 40 40 A I S S+ 0 0 23 -35,-1.2 -34,-0.1 -2,-0.3 9,-0.1 -0.295 70.2 97.6-129.8 51.0 12.2 -0.0 3.9 41 41 A E S S+ 0 0 143 1,-0.1 -1,-0.1 8,-0.1 -35,-0.0 0.304 73.6 63.7-118.6 7.2 15.6 -0.1 5.8 42 42 A M S S+ 0 0 150 -3,-0.2 2,-0.2 7,-0.0 -1,-0.1 0.458 95.9 64.9-108.6 -3.0 16.3 -3.9 5.4 43 43 A G - 0 0 26 1,-0.1 6,-0.1 2,-0.0 -3,-0.0 -0.655 67.6-144.0-113.2 172.7 16.5 -4.0 1.6 44 44 A E S S+ 0 0 172 -2,-0.2 -1,-0.1 1,-0.1 -4,-0.0 0.558 80.7 20.8-111.8 -13.5 19.0 -2.4 -0.8 45 45 A T S > S- 0 0 70 0, 0.0 4,-1.3 0, 0.0 5,-0.2 -0.853 91.1 -88.4-144.4 179.5 16.6 -1.5 -3.6 46 46 A P T 4 S+ 0 0 76 0, 0.0 4,-0.1 0, 0.0 5,-0.1 0.429 127.0 31.1 -72.9 1.6 12.9 -1.0 -4.4 47 47 A E T >>S+ 0 0 138 3,-0.1 4,-2.6 2,-0.1 5,-0.6 0.632 111.5 57.1-124.0 -51.9 12.6 -4.7 -5.1 48 48 A Q H >5S+ 0 0 94 1,-0.2 4,-1.1 3,-0.2 5,-0.2 0.872 110.1 53.4 -49.6 -34.8 15.0 -6.5 -2.8 49 49 A A H X5S+ 0 0 6 -4,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.988 123.8 20.6 -67.6 -60.7 13.2 -4.7 -0.1 50 50 A V H >5S+ 0 0 8 -5,-0.2 4,-1.7 2,-0.2 6,-0.2 0.943 117.7 64.7 -75.9 -48.0 9.6 -5.8 -0.8 51 51 A V H X5S+ 0 0 57 -4,-2.6 4,-0.6 1,-0.3 3,-0.5 0.899 112.2 37.3 -39.5 -48.9 10.6 -8.8 -2.8 52 52 A R H XX>S+ 0 0 9 -4,-1.7 5,-1.4 -3,-0.5 4,-1.2 0.997 112.2 15.0 -60.4 -64.6 7.0 -11.0 0.3 55 55 A Q H 3<5S+ 0 0 139 -4,-0.6 -2,-0.2 -3,-0.2 2,-0.2 0.779 121.1 68.7 -81.8 -25.8 7.8 -14.2 2.3 56 56 A E T 3<5S+ 0 0 133 -4,-2.2 -1,-0.2 -6,-0.2 -2,-0.2 0.053 111.4 31.3 -81.6 32.1 9.2 -12.2 5.2 57 57 A E T <45S- 0 0 85 -3,-0.6 -2,-0.2 -2,-0.2 -3,-0.1 0.323 140.1 -13.7-147.0 -67.8 5.7 -10.9 6.0 58 58 A V T <5S- 0 0 56 -4,-1.2 -3,-0.2 -5,-0.4 35,-0.1 0.731 81.0-126.0-114.3 -46.6 2.8 -13.2 5.2 59 59 A G < + 0 0 46 -5,-1.4 -4,-0.2 -6,-0.2 2,-0.1 0.859 40.2 167.3 100.5 53.5 4.3 -15.9 3.0 60 60 A I - 0 0 1 -6,-0.5 32,-0.1 1,-0.1 -1,-0.1 -0.473 16.8-165.4 -90.3 167.7 2.3 -16.0 -0.3 61 61 A T S S+ 0 0 121 30,-0.4 2,-0.6 -2,-0.1 -1,-0.1 0.729 79.0 40.4-119.0 -65.1 3.6 -17.9 -3.3 62 62 A P S S+ 0 0 49 0, 0.0 2,-2.1 0, 0.0 27,-0.1 -0.020 75.5 134.9 -77.5 33.7 1.7 -17.2 -6.6 63 63 A Q - 0 0 3 -2,-0.6 27,-0.3 27,-0.2 -3,-0.1 -0.404 39.5-168.7 -82.3 65.7 1.6 -13.5 -5.6 64 64 A H E +G 89 0E 116 -2,-2.1 24,-2.4 25,-1.5 25,-0.8 -0.198 16.1 171.4 -51.3 144.8 2.7 -12.2 -9.0 65 65 A F E +G 87 0E 68 22,-0.3 2,-0.3 23,-0.1 22,-0.2 -0.970 21.9 176.2-153.9 170.9 3.6 -8.5 -8.7 66 66 A S - 0 0 77 20,-1.3 2,-0.6 -2,-0.3 0, 0.0 -0.921 41.4 -82.6-161.0-177.5 5.0 -5.5 -10.5 67 67 A L + 0 0 107 -2,-0.3 18,-0.2 18,-0.2 3,-0.0 -0.875 33.7 178.3-105.7 127.0 5.6 -1.8 -9.8 68 68 A F - 0 0 59 16,-0.9 2,-0.2 -2,-0.6 17,-0.2 0.934 62.5 -51.4 -86.2 -70.5 2.7 0.6 -10.5 69 69 A E - 0 0 79 15,-1.6 2,-0.3 2,-0.0 -1,-0.1 -0.702 44.7-143.9-174.0 117.2 4.0 4.0 -9.5 70 70 A K - 0 0 76 -2,-0.2 13,-0.2 13,-0.1 2,-0.1 -0.677 21.5-152.1 -87.4 138.4 5.7 5.3 -6.3 71 71 A L - 0 0 11 -2,-0.3 11,-0.7 11,-0.1 2,-0.3 -0.266 0.6-142.5 -96.9-170.9 4.9 8.8 -5.2 72 72 A E B -B 81 0A 132 9,-0.2 2,-0.2 -2,-0.1 9,-0.2 -0.975 15.8-177.3-154.4 137.2 6.9 11.4 -3.2 73 73 A Y - 0 0 115 7,-2.0 7,-0.5 -2,-0.3 2,-0.3 -0.799 9.7-158.7-131.1 175.4 5.8 13.9 -0.6 74 74 A E - 0 0 140 -2,-0.2 5,-0.2 5,-0.2 -2,-0.0 -0.908 9.0-148.6-158.6 126.3 7.4 16.7 1.6 75 75 A F - 0 0 105 3,-1.1 5,-0.0 -2,-0.3 -2,-0.0 -0.312 46.9 -84.0 -88.5 177.9 6.3 18.3 4.8 76 76 A P S S- 0 0 119 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.691 124.5 -9.5 -56.2 -16.8 6.9 21.9 5.9 77 77 A D S S+ 0 0 86 -75,-0.0 2,-0.2 0, 0.0 -75,-0.1 0.252 124.1 77.5-166.0 15.1 10.2 20.6 7.2 78 78 A R - 0 0 120 -77,-0.2 -3,-1.1 2,-0.0 2,-0.5 -0.704 69.1-122.8-124.5 178.9 10.2 16.8 7.0 79 79 A H E -a 3 0A 46 -77,-0.9 -75,-1.4 -2,-0.2 2,-0.7 -0.925 20.9-173.4-129.4 110.8 10.6 14.3 4.1 80 80 A I E +a 4 0A 55 -2,-0.5 -7,-2.0 -7,-0.5 2,-0.4 -0.864 12.1 171.6-106.2 109.3 7.8 11.7 3.5 81 81 A T E +aB 5 72A 9 -77,-1.9 -75,-1.5 -2,-0.7 2,-0.3 -0.916 2.7 162.9-116.7 142.4 8.8 9.1 0.9 82 82 A L - 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