==== 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 TRANSFERASE 19-OCT-10 3PAJ . COMPND 2 MOLECULE: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE, CARBOXYL . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR EL TOR; . AUTHOR A.S.HALAVATY,G.MINASOV,J.WINSOR,I.DUBROVSKA,L.SHUVALOVA,S.PE . 599 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 439 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 7.8 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 . 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 . 24 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 37.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.0 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 2 1 0 2 1 2 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 RESIDUES PER ALPHA HELIX . 2 2 4 2 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 PARALLEL BRIDGES PER LADDER . 1 2 0 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 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 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 -5 A Y 0 0 275 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.4 -19.1 29.6 16.2 2 -4 A F + 0 0 163 1,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.327 360.0 176.8 -63.1 137.1 -18.2 33.1 17.3 3 -3 A Q - 0 0 92 -2,-0.0 2,-0.1 4,-0.0 -1,-0.0 -0.934 14.6-152.5-144.3 112.6 -14.7 33.7 18.3 4 -2 A S > - 0 0 29 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.357 31.8-109.2 -79.9 165.9 -13.5 37.2 19.3 5 -1 A N H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.912 124.8 55.3 -61.4 -37.9 -10.0 38.5 18.9 6 0 A A H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.905 110.1 45.8 -58.8 -41.9 -9.8 38.3 22.7 7 1 A M H > S+ 0 0 95 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.887 110.8 51.7 -67.8 -40.7 -10.9 34.6 22.5 8 2 A K H X S+ 0 0 57 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.902 112.5 46.6 -61.5 -44.0 -8.3 33.8 19.7 9 3 A E H X S+ 0 0 31 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.866 112.6 48.8 -68.1 -39.9 -5.5 35.4 21.8 10 4 A T H X S+ 0 0 76 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.937 111.1 50.9 -65.3 -43.3 -6.6 33.5 24.9 11 5 A H H X S+ 0 0 93 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.917 109.9 50.8 -58.7 -43.2 -6.7 30.3 22.9 12 6 A N H X S+ 0 0 23 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.892 110.6 48.1 -61.9 -42.3 -3.2 31.0 21.6 13 7 A S H X S+ 0 0 26 -4,-2.1 4,-2.4 1,-0.2 5,-0.3 0.917 109.7 53.0 -64.9 -43.4 -1.9 31.6 25.1 14 8 A Q H X S+ 0 0 123 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.892 109.6 49.6 -57.9 -42.6 -3.6 28.3 26.3 15 9 A D H X S+ 0 0 87 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.946 116.4 38.6 -64.0 -50.5 -1.9 26.3 23.6 16 10 A R H X S+ 0 0 32 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.761 113.8 53.9 -76.0 -23.9 1.6 27.6 24.1 17 11 A L H X S+ 0 0 85 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.913 112.8 47.3 -70.6 -37.7 1.3 27.6 27.9 18 12 A A H X S+ 0 0 57 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.930 111.5 49.0 -64.8 -47.8 0.3 24.0 27.4 19 13 A Y H X S+ 0 0 57 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.955 112.4 49.1 -57.0 -50.5 3.2 23.3 25.1 20 14 A L H X S+ 0 0 13 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.867 109.6 51.3 -58.3 -41.7 5.6 24.9 27.6 21 15 A K H < S+ 0 0 169 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.921 112.2 45.6 -64.2 -44.5 4.3 22.9 30.5 22 16 A Q H < S+ 0 0 161 -4,-2.2 4,-0.4 1,-0.2 -2,-0.2 0.900 122.1 36.5 -64.8 -39.3 4.7 19.6 28.7 23 17 A Q H X S+ 0 0 62 -4,-2.3 4,-2.1 -5,-0.2 3,-0.4 0.752 98.1 81.3 -89.1 -20.1 8.2 20.4 27.5 24 18 A L H X S+ 0 0 15 -4,-2.4 4,-3.1 -5,-0.2 5,-0.3 0.859 85.8 54.0 -56.3 -47.4 9.6 22.3 30.5 25 19 A P H > S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.908 112.6 46.3 -56.8 -39.8 10.6 19.4 32.8 26 20 A A H > S+ 0 0 51 -3,-0.4 4,-2.8 -4,-0.4 -2,-0.2 0.898 113.8 47.8 -67.3 -42.8 12.6 17.9 29.9 27 21 A D H X S+ 0 0 17 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.877 110.4 52.3 -64.9 -41.2 14.2 21.3 29.1 28 22 A I H X S+ 0 0 9 -4,-3.1 4,-2.7 2,-0.2 5,-0.2 0.955 113.8 43.2 -57.6 -51.9 15.0 22.0 32.8 29 23 A T H X S+ 0 0 42 -4,-2.1 4,-2.8 -5,-0.3 5,-0.2 0.938 114.7 50.4 -60.7 -46.3 16.8 18.6 33.0 30 24 A R H X S+ 0 0 46 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.928 114.1 43.0 -58.9 -49.0 18.5 19.1 29.7 31 25 A S H X S+ 0 0 3 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.903 114.7 50.1 -66.3 -42.4 19.9 22.6 30.6 32 26 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 5,-0.2 0.925 111.2 48.8 -61.5 -44.4 20.9 21.6 34.1 33 27 A I H X S+ 0 0 37 -4,-2.8 4,-2.5 -5,-0.2 -1,-0.2 0.911 112.4 47.7 -62.9 -44.6 22.8 18.5 32.9 34 28 A D H X S+ 0 0 24 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.920 113.5 49.2 -61.8 -41.8 24.6 20.5 30.2 35 29 A T H X S+ 0 0 1 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.928 112.9 45.4 -66.3 -44.1 25.5 23.2 32.8 36 30 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 7,-0.2 0.904 110.8 53.8 -67.6 -38.8 26.8 20.7 35.4 37 31 A K H X>S+ 0 0 94 -4,-2.5 5,-2.9 -5,-0.2 4,-0.8 0.876 107.3 51.1 -64.1 -37.2 28.8 18.8 32.8 38 32 A E H ><5S+ 0 0 20 -4,-1.9 3,-0.6 3,-0.2 -1,-0.2 0.956 114.5 43.9 -63.0 -43.1 30.5 22.0 31.7 39 33 A D H 3<5S+ 0 0 0 -4,-2.0 444,-2.5 1,-0.2 445,-0.7 0.781 118.8 41.6 -72.2 -32.0 31.4 22.8 35.3 40 34 A L H 3<5S- 0 0 2 -4,-2.2 -1,-0.2 3,-0.3 -2,-0.2 0.390 116.7-106.4 -96.3 -2.2 32.6 19.3 36.3 41 35 A G T <<5S- 0 0 27 -4,-0.8 -3,-0.2 -3,-0.6 -4,-0.1 0.857 82.9 -29.5 81.1 40.7 34.5 18.5 33.1 42 36 A G S - 0 0 87 1,-0.2 3,-1.9 -5,-0.1 4,-0.2 -0.597 55.9-154.0 -78.4 114.9 29.9 13.3 39.4 46 40 A P G > S+ 0 0 30 0, 0.0 3,-2.0 0, 0.0 -1,-0.2 0.712 87.4 78.7 -61.2 -17.9 30.4 15.8 42.2 47 41 A A G 3 S+ 0 0 76 1,-0.3 6,-0.1 5,-0.0 -2,-0.0 0.691 76.2 74.6 -63.3 -19.0 33.7 14.1 43.0 48 42 A A G < S+ 0 0 25 -3,-1.9 2,-1.1 1,-0.1 -1,-0.3 0.663 70.0 98.8 -66.7 -15.7 35.2 15.9 40.1 49 43 A D <> - 0 0 10 -3,-2.0 4,-1.1 1,-0.2 435,-0.2 -0.590 56.8-172.8 -76.3 99.1 35.2 19.2 42.3 50 44 A I T 4 S+ 0 0 12 433,-1.6 3,-0.3 -2,-1.1 -1,-0.2 0.884 76.8 48.2 -66.0 -40.7 38.8 19.2 43.4 51 45 A T T >4 S+ 0 0 5 432,-0.5 3,-1.9 435,-0.3 -1,-0.2 0.875 106.9 57.6 -69.9 -35.3 38.7 22.1 45.9 52 46 A A G >4 S+ 0 0 3 1,-0.3 3,-2.2 431,-0.2 -1,-0.2 0.837 91.9 71.8 -64.2 -23.7 35.6 20.7 47.6 53 47 A S G 3< S+ 0 0 34 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.614 84.3 68.6 -67.9 -7.8 37.6 17.5 48.2 54 48 A L G < S+ 0 0 12 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.510 85.8 82.5 -84.5 -7.8 39.6 19.5 50.9 55 49 A I S < S- 0 0 0 -3,-2.2 438,-0.1 -4,-0.2 61,-0.1 -0.825 100.5 -97.3 -95.4 136.3 36.4 19.6 53.0 56 50 A P > - 0 0 60 0, 0.0 3,-1.7 0, 0.0 60,-0.2 -0.321 32.1-128.0 -57.7 134.8 35.8 16.4 55.2 57 51 A A T 3 S+ 0 0 68 1,-0.3 59,-0.2 -4,-0.1 58,-0.1 0.811 102.3 53.4 -51.8 -39.8 33.4 14.2 53.3 58 52 A D T 3 S+ 0 0 140 56,-0.1 -1,-0.3 57,-0.1 2,-0.2 0.416 76.6 120.6 -85.6 6.0 31.0 13.8 56.2 59 53 A R < - 0 0 68 -3,-1.7 56,-2.4 55,-0.0 2,-0.5 -0.490 47.4-157.2 -72.3 137.7 30.4 17.5 57.0 60 54 A I E -A 114 0A 103 54,-0.3 2,-0.2 -2,-0.2 -2,-0.1 -0.975 19.2-178.5-114.3 123.2 26.7 18.6 56.7 61 55 A S E -A 113 0A 3 52,-3.1 52,-2.2 -2,-0.5 2,-0.4 -0.759 22.1-143.6-122.3 170.4 26.3 22.3 56.1 62 56 A T E +A 112 0A 32 -2,-0.2 239,-1.8 50,-0.2 240,-1.5 -0.984 23.4 168.0-131.0 137.7 23.5 24.9 55.7 63 57 A A E -AB 111 300A 0 48,-2.4 48,-3.2 -2,-0.4 2,-0.3 -0.921 19.2-144.1-141.9 167.3 23.7 27.9 53.4 64 58 A T E -AB 110 299A 10 235,-2.4 235,-2.5 -2,-0.3 2,-0.5 -0.967 10.9-135.9-133.8 152.3 21.2 30.5 52.1 65 59 A I E -AB 109 298A 3 44,-2.1 43,-3.1 -2,-0.3 44,-1.1 -0.957 27.0-170.4-107.9 128.2 20.9 32.3 48.8 66 60 A I E -AB 107 297A 19 231,-3.6 231,-2.6 -2,-0.5 2,-0.4 -0.885 18.5-137.6-117.8 146.0 20.3 36.1 49.1 67 61 A T E - B 0 296A 0 39,-2.1 38,-1.6 -2,-0.3 39,-0.3 -0.885 7.2-161.1 -99.6 138.2 19.3 38.6 46.4 68 62 A R S S+ 0 0 124 227,-3.2 2,-0.3 -2,-0.4 228,-0.1 0.419 72.0 40.5 -98.8 1.2 21.2 41.9 46.8 69 63 A E S S- 0 0 62 226,-0.5 37,-0.1 34,-0.2 2,-0.0 -0.955 87.4 -96.0-145.4 162.2 18.7 43.9 44.7 70 64 A A + 0 0 55 -2,-0.3 2,-0.3 34,-0.1 33,-0.2 -0.295 64.2 99.2 -71.3 159.8 15.0 44.3 44.1 71 65 A G E -D 102 0B 12 31,-1.6 31,-3.8 223,-0.1 2,-0.4 -0.994 69.4 -52.5 160.8-156.4 13.3 42.4 41.2 72 66 A V E -D 101 0B 10 61,-0.5 65,-0.4 -2,-0.3 2,-0.3 -0.973 47.7-128.2-120.9 133.0 11.2 39.4 40.4 73 67 A F + 0 0 0 27,-2.7 26,-3.1 -2,-0.4 2,-0.3 -0.594 35.8 154.4 -84.3 143.9 12.1 35.9 41.3 74 68 A C + 0 0 0 -2,-0.3 59,-0.6 55,-0.3 58,-0.2 -0.955 38.2 61.5-164.8 144.3 12.3 33.0 38.9 75 69 A G >> + 0 0 0 -2,-0.3 4,-2.0 57,-0.2 3,-0.9 0.441 45.2 138.3 118.9 8.4 14.1 29.7 38.5 76 70 A Q H 3> S+ 0 0 48 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.840 76.7 51.5 -49.1 -46.9 13.0 27.6 41.4 77 71 A L H 3> S+ 0 0 73 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.825 109.7 49.5 -62.1 -37.5 12.7 24.4 39.3 78 72 A W H <> S+ 0 0 2 -3,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.889 110.7 48.5 -70.8 -41.5 16.1 24.8 37.8 79 73 A A H X S+ 0 0 2 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.914 112.2 50.7 -65.9 -40.0 17.9 25.3 41.2 80 74 A D H X S+ 0 0 56 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.912 108.7 51.8 -60.3 -43.3 16.0 22.2 42.5 81 75 A E H X S+ 0 0 25 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.838 101.3 61.1 -64.6 -39.5 17.1 20.2 39.5 82 76 A V H X S+ 0 0 1 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.952 111.2 40.1 -52.0 -49.3 20.8 21.2 40.0 83 77 A F H <>S+ 0 0 4 -4,-1.5 5,-2.8 2,-0.2 6,-0.3 0.847 113.1 53.5 -72.9 -31.7 20.7 19.5 43.4 84 78 A K H ><5S+ 0 0 135 -4,-2.1 3,-1.6 3,-0.2 -1,-0.2 0.948 110.5 48.8 -63.5 -46.9 18.6 16.5 42.2 85 79 A Q H 3<5S+ 0 0 45 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.818 105.8 57.2 -64.5 -31.8 21.2 15.9 39.5 86 80 A L T 3<5S- 0 0 7 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.421 138.6 -73.9 -80.0 3.4 24.1 16.1 42.0 87 81 A G T < 5 - 0 0 55 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.2 0.390 53.9-103.7 125.1 -7.3 22.5 13.3 44.0 88 82 A G S - 0 0 137 -2,-0.3 3,-2.5 -3,-0.0 -24,-0.2 -0.935 41.1 -80.4-128.2 150.4 8.0 31.4 44.7 98 92 A D T 3 S+ 0 0 36 -2,-0.3 -24,-0.2 1,-0.3 3,-0.1 -0.259 119.4 28.7 -49.4 132.1 8.4 32.1 41.0 99 93 A G T 3 S+ 0 0 31 -26,-3.1 -1,-0.3 1,-0.3 -25,-0.1 0.094 88.4 135.6 99.1 -17.4 6.8 35.4 40.1 100 94 A D < - 0 0 64 -3,-2.5 -27,-2.7 -27,-0.1 -1,-0.3 -0.294 57.5-119.1 -66.2 145.1 7.3 37.0 43.6 101 95 A T E -D 72 0B 112 -29,-0.2 2,-0.3 -3,-0.1 -29,-0.3 -0.656 33.0-151.8 -82.8 138.5 8.5 40.5 43.9 102 96 A L E -D 71 0B 1 -31,-3.8 -31,-1.6 -2,-0.3 3,-0.0 -0.829 9.1-153.9-114.7 153.8 11.8 40.8 45.8 103 97 A T > - 0 0 84 -2,-0.3 3,-1.6 -33,-0.2 -36,-0.2 -0.785 44.4 -74.8-116.8 161.3 13.5 43.5 47.9 104 98 A P T 3 S+ 0 0 73 0, 0.0 -36,-0.2 0, 0.0 -35,-0.1 -0.277 115.5 11.0 -59.3 142.2 17.2 44.0 48.5 105 99 A N T 3 S+ 0 0 96 -38,-1.6 2,-0.2 1,-0.2 -37,-0.2 0.583 88.2 152.4 66.7 16.3 18.8 41.5 50.8 106 100 A Q < - 0 0 56 -3,-1.6 -39,-2.1 -39,-0.3 2,-0.4 -0.510 47.8-117.9 -77.1 141.7 15.8 39.2 50.9 107 101 A T E -A 66 0A 51 -41,-0.2 -41,-0.2 -2,-0.2 3,-0.1 -0.652 27.1-176.2 -82.7 129.4 16.5 35.5 51.5 108 102 A L E - 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