==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-JUL-08 3DV2 . COMPND 2 MOLECULE: NICOTINATE (NICOTINAMIDE) NUCLEOTIDE . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR S.LU,C.D.SMITH,Z.YANG,P.S.PRUETT,L.NAGY,D.P.MCCOMBS, . 751 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 109 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.1 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 . 4 0.5 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 . 60 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 213 28.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 3 1 0 3 0 6 2 4 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 5 5 6 4 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 . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 4 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 2 A R 0 0 147 0, 0.0 98,-2.0 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 -75.8 6.8 18.0 13.5 2 3 A K E +a 99 0A 77 96,-0.2 29,-3.0 27,-0.2 30,-1.2 -0.499 360.0 174.4 -67.5 110.4 4.1 15.9 15.2 3 4 A I E -ab 100 32A 5 96,-1.8 98,-3.1 -2,-0.6 2,-0.3 -0.972 21.4-144.0-125.2 129.2 5.2 12.3 14.8 4 5 A G E -ab 101 33A 0 28,-3.7 30,-4.1 -2,-0.4 2,-0.4 -0.645 10.8-158.8 -91.0 145.9 3.6 9.1 16.2 5 6 A I E +ab 102 34A 0 96,-2.8 98,-2.8 -2,-0.3 2,-0.4 -0.988 11.4 176.9-126.4 132.7 5.6 6.1 17.4 6 7 A I E - b 0 35A 19 28,-2.1 30,-1.9 -2,-0.4 2,-0.1 -0.961 12.4-164.4-138.0 116.5 4.3 2.6 17.8 7 8 A G E + b 0 36A 27 96,-0.4 2,-0.2 -2,-0.4 3,-0.1 -0.340 26.0 112.7 -96.8 178.2 6.5 -0.3 18.9 8 9 A G E - b 0 37A 16 28,-0.9 30,-2.6 1,-0.1 -2,-0.0 -0.771 69.9 -88.6 144.5 170.6 6.4 -4.1 18.8 9 10 A T - 0 0 34 -2,-0.2 -1,-0.1 28,-0.2 31,-0.1 0.809 44.1-147.8 -79.7 -29.8 7.9 -7.1 17.2 10 11 A F + 0 0 0 2,-0.3 49,-0.1 1,-0.2 48,-0.1 0.964 30.8 170.5 58.1 51.7 5.5 -7.0 14.3 11 12 A D S S- 0 0 10 1,-0.8 148,-0.2 47,-0.1 -1,-0.2 -0.592 87.9 -3.8-126.8 70.7 5.8 -10.8 14.2 12 13 A P S S- 0 0 0 0, 0.0 -1,-0.8 0, 0.0 -2,-0.3 0.541 93.8-134.9 -98.6 173.3 3.5 -10.5 12.3 13 14 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 141,-0.1 -0.456 35.7-178.7 -74.5 156.3 2.2 -6.9 11.8 14 15 A H >> - 0 0 9 158,-0.1 4,-1.6 -2,-0.1 3,-1.3 -0.933 42.5 -87.1-151.7 175.1 -1.6 -6.8 11.8 15 16 A Y H 3> S+ 0 0 39 156,-1.4 4,-3.7 -2,-0.3 5,-0.2 0.805 117.3 64.3 -55.3 -34.2 -4.8 -4.6 11.5 16 17 A G H 3> S+ 0 0 6 155,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.872 104.3 48.4 -58.7 -35.5 -4.7 -3.7 15.2 17 18 A H H <> S+ 0 0 22 -3,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.951 115.2 42.9 -67.8 -51.2 -1.4 -1.9 14.5 18 19 A L H X S+ 0 0 5 -4,-1.6 4,-2.7 2,-0.2 5,-0.2 0.911 113.2 52.7 -61.9 -43.7 -2.8 -0.1 11.5 19 20 A L H X S+ 0 0 3 -4,-3.7 4,-2.9 1,-0.2 5,-0.2 0.959 112.1 44.9 -56.2 -54.8 -6.1 0.8 13.2 20 21 A I H X S+ 0 0 45 -4,-2.1 4,-2.5 -5,-0.2 5,-0.3 0.875 113.5 49.2 -57.4 -44.0 -4.3 2.3 16.2 21 22 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.922 113.9 47.1 -64.8 -41.9 -1.8 4.3 14.1 22 23 A N H X S+ 0 0 4 -4,-2.7 4,-2.1 -5,-0.2 5,-0.3 0.921 112.4 48.5 -66.2 -44.6 -4.6 5.6 11.9 23 24 A E H X S+ 0 0 4 -4,-2.9 4,-2.9 -5,-0.2 -2,-0.2 0.932 116.7 42.1 -61.7 -46.7 -6.9 6.6 14.8 24 25 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 5,-0.3 0.916 109.9 58.6 -66.1 -43.7 -4.0 8.4 16.6 25 26 A Y H X>S+ 0 0 42 -4,-2.7 5,-2.5 -5,-0.3 4,-0.6 0.936 117.8 31.4 -49.6 -54.1 -2.8 10.0 13.4 26 27 A H H ><5S+ 0 0 96 -4,-2.1 3,-0.7 3,-0.2 -2,-0.2 0.959 117.1 55.4 -71.2 -52.0 -6.2 11.6 12.8 27 28 A A H 3<5S+ 0 0 60 -4,-2.9 -2,-0.2 -5,-0.3 -3,-0.2 0.853 121.8 28.8 -50.5 -43.8 -7.2 12.1 16.5 28 29 A L H 3<5S- 0 0 31 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.456 108.0-120.6 -99.4 -2.1 -4.0 14.1 17.3 29 30 A N T <<5 - 0 0 120 -3,-0.7 -3,-0.2 -4,-0.6 -27,-0.2 0.935 45.7-178.9 64.9 49.0 -3.4 15.5 13.8 30 31 A L < - 0 0 7 -5,-2.5 -27,-0.2 -6,-0.3 3,-0.1 -0.263 34.3-143.4 -75.4 164.6 -0.0 13.9 13.3 31 32 A E S S- 0 0 106 -29,-3.0 2,-0.3 1,-0.4 -28,-0.2 0.704 82.7 -7.4 -96.9 -28.3 2.1 14.4 10.2 32 33 A E E -b 3 0A 45 -30,-1.2 -28,-3.7 -7,-0.1 2,-0.4 -0.992 53.9-141.5-162.4 161.0 3.3 10.8 10.4 33 34 A V E -bc 4 69A 0 35,-1.8 37,-2.0 -2,-0.3 2,-0.4 -0.998 21.1-153.9-129.2 131.7 3.3 7.6 12.5 34 35 A W E -bc 5 70A 27 -30,-4.1 -28,-2.1 -2,-0.4 2,-0.8 -0.873 10.3-139.6-110.1 140.4 6.5 5.5 12.6 35 36 A F E -bc 6 71A 1 35,-3.1 37,-2.5 -2,-0.4 -28,-0.2 -0.882 17.4-160.9 -99.5 112.9 6.6 1.8 13.3 36 37 A L E -b 7 0A 4 -30,-1.9 -28,-0.9 -2,-0.8 37,-0.1 -0.811 12.0-145.2 -99.8 96.0 9.5 1.2 15.6 37 38 A P E -b 8 0A 5 0, 0.0 2,-0.4 0, 0.0 39,-0.2 -0.322 4.9-149.1 -63.0 133.5 10.4 -2.6 15.4 38 39 A N - 0 0 52 -30,-2.6 2,-0.1 37,-0.1 38,-0.1 -0.821 22.1-118.1-100.5 142.7 11.7 -4.3 18.5 39 40 A Q - 0 0 87 -2,-0.4 -31,-0.0 36,-0.1 -30,-0.0 -0.467 42.2 -92.4 -74.5 155.4 14.2 -7.1 18.0 40 41 A I - 0 0 5 10,-0.1 -1,-0.1 -2,-0.1 5,-0.1 -0.627 53.4-112.1 -74.5 115.5 12.9 -10.4 19.3 41 42 A P >> - 0 0 37 0, 0.0 3,-2.0 0, 0.0 4,-0.6 0.066 25.4-101.8 -45.9 151.2 14.1 -10.7 23.0 42 43 A P G >4 S+ 0 0 96 0, 0.0 3,-1.5 0, 0.0 -2,-0.1 0.863 120.7 48.7 -42.3 -55.0 16.8 -13.2 24.1 43 44 A H G 34 S+ 0 0 49 1,-0.3 -3,-0.0 3,-0.0 0, 0.0 0.620 110.8 52.9 -68.3 -10.6 14.3 -15.6 25.7 44 45 A K G <4 S+ 0 0 85 -3,-2.0 -1,-0.3 661,-0.0 2,-0.2 0.455 90.8 100.0-101.7 -1.4 12.1 -15.5 22.6 45 46 A Q << + 0 0 101 -3,-1.5 2,-0.3 -4,-0.6 0, 0.0 -0.485 39.3 129.4 -86.1 156.0 14.9 -16.4 20.2 46 47 A G S > S- 0 0 43 -2,-0.2 3,-1.5 1,-0.0 -2,-0.0 -0.936 70.6 -77.8 174.4 171.3 15.5 -19.8 18.7 47 48 A R T 3 S+ 0 0 236 -2,-0.3 -2,-0.0 1,-0.3 -1,-0.0 0.564 124.3 54.8 -66.7 -6.1 16.1 -21.6 15.4 48 49 A N T 3 S+ 0 0 157 2,-0.1 -1,-0.3 138,-0.0 138,-0.2 0.431 84.8 103.5-107.8 0.5 12.4 -21.5 14.7 49 50 A I S < S- 0 0 67 -3,-1.5 2,-0.2 1,-0.1 -4,-0.1 -0.232 77.8 -91.4 -79.2 171.3 11.7 -17.7 15.0 50 51 A T - 0 0 7 1,-0.1 2,-0.2 -39,-0.1 -10,-0.1 -0.515 40.2-118.3 -80.9 148.2 11.2 -15.2 12.2 51 52 A S > - 0 0 58 -2,-0.2 4,-2.9 1,-0.1 5,-0.2 -0.539 19.5-116.8 -87.8 154.5 14.2 -13.2 10.8 52 53 A V H > S+ 0 0 39 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.878 118.6 55.4 -55.0 -37.5 14.5 -9.5 11.0 53 54 A E H > S+ 0 0 153 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.940 109.5 44.9 -61.7 -47.3 14.3 -9.5 7.2 54 55 A S H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.968 114.4 48.5 -60.2 -53.3 11.0 -11.4 7.2 55 56 A R H X S+ 0 0 15 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.909 112.2 49.3 -52.4 -47.1 9.6 -9.2 9.9 56 57 A L H X S+ 0 0 39 -4,-2.9 4,-1.7 -5,-0.2 -1,-0.2 0.823 109.9 51.9 -64.3 -32.3 10.6 -6.1 8.1 57 58 A Q H X S+ 0 0 72 -4,-1.9 4,-2.5 -3,-0.3 -1,-0.2 0.848 109.1 48.2 -75.0 -33.8 9.2 -7.3 4.8 58 59 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.879 112.7 49.6 -71.6 -35.0 5.8 -8.0 6.3 59 60 A L H X S+ 0 0 2 -4,-2.0 4,-1.5 -5,-0.3 -2,-0.2 0.849 110.0 51.7 -68.8 -35.9 5.8 -4.6 7.9 60 61 A E H X S+ 0 0 89 -4,-1.7 4,-1.6 2,-0.2 3,-0.3 0.952 113.0 44.2 -63.9 -50.4 6.8 -3.1 4.5 61 62 A L H < S+ 0 0 32 -4,-2.5 4,-0.4 1,-0.2 -2,-0.2 0.898 112.5 53.5 -61.0 -41.4 3.8 -4.9 2.9 62 63 A A H < S+ 0 0 9 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.773 122.0 27.6 -66.1 -29.0 1.5 -3.9 5.8 63 64 A T H < S+ 0 0 6 -4,-1.5 3,-0.4 -3,-0.3 6,-0.3 0.420 89.4 97.8-114.8 -1.2 2.3 -0.2 5.5 64 65 A E S < S+ 0 0 97 -4,-1.6 -2,-0.1 1,-0.2 -3,-0.1 0.818 84.3 55.4 -58.1 -31.2 3.2 0.2 1.8 65 66 A A S S+ 0 0 77 -4,-0.4 2,-0.8 1,-0.1 -1,-0.2 0.887 94.4 74.7 -69.7 -39.0 -0.3 1.4 1.1 66 67 A E > - 0 0 32 -3,-0.4 3,-1.4 1,-0.2 -1,-0.1 -0.666 62.6-165.9 -82.4 112.4 -0.2 4.2 3.7 67 68 A E T 3 S+ 0 0 167 -2,-0.8 -1,-0.2 1,-0.3 -2,-0.0 0.817 88.6 52.4 -63.8 -32.0 2.0 7.1 2.5 68 69 A H T 3 S+ 0 0 75 -36,-0.1 -35,-1.8 2,-0.0 2,-0.5 0.205 91.9 87.9 -92.5 15.3 2.1 8.6 6.0 69 70 A F E < +c 33 0A 14 -3,-1.4 2,-0.3 -6,-0.3 -35,-0.2 -0.958 56.2 178.4-113.9 130.4 3.3 5.4 7.7 70 71 A S E -c 34 0A 38 -37,-2.0 -35,-3.1 -2,-0.5 2,-0.5 -0.917 28.4-122.9-132.2 158.9 7.1 4.8 7.9 71 72 A I E -c 35 0A 44 -2,-0.3 2,-0.7 -37,-0.2 -35,-0.2 -0.878 20.5-157.6-101.4 125.9 9.4 2.1 9.4 72 73 A C - 0 0 10 -37,-2.5 3,-0.4 -2,-0.5 4,-0.3 -0.915 9.6-174.9-106.3 114.3 12.0 3.4 11.8 73 74 A L > + 0 0 83 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.278 52.2 110.4 -90.2 11.6 14.9 1.0 12.1 74 75 A E H > S+ 0 0 31 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.842 82.9 35.9 -55.4 -42.4 16.6 3.0 14.9 75 76 A E H 4 S+ 0 0 40 -3,-0.4 3,-0.3 2,-0.2 -1,-0.2 0.878 118.9 49.9 -81.0 -36.8 16.1 0.5 17.7 76 77 A L H 4 S+ 0 0 28 -4,-0.3 -2,-0.2 -39,-0.2 -1,-0.2 0.811 104.7 60.5 -68.6 -30.4 16.5 -2.5 15.6 77 78 A S H < S+ 0 0 85 -4,-2.5 2,-1.1 1,-0.1 -1,-0.2 0.818 84.5 84.2 -67.9 -33.0 19.8 -1.1 14.2 78 79 A R S < S- 0 0 111 -4,-0.7 -1,-0.1 -3,-0.3 4,-0.1 -0.640 73.3-151.6 -77.5 101.2 21.4 -0.9 17.6 79 80 A K S S+ 0 0 212 -2,-1.1 -1,-0.2 2,-0.1 -2,-0.1 0.400 74.0 79.5 -54.1 4.4 22.8 -4.5 18.0 80 81 A G S S- 0 0 38 -5,-0.2 -2,-0.1 0, 0.0 2,-0.1 -0.947 88.5-107.5-123.2 141.5 22.3 -4.0 21.8 81 82 A P - 0 0 127 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.360 45.9-178.3 -62.1 135.1 19.2 -4.2 24.1 82 83 A S - 0 0 68 -4,-0.1 2,-0.0 -2,-0.1 -4,-0.0 -0.974 28.6-108.9-143.1 155.0 18.0 -0.8 25.3 83 84 A Y > - 0 0 129 -2,-0.3 4,-1.9 1,-0.1 3,-0.2 -0.302 36.4-114.1 -71.8 160.3 15.5 1.0 27.5 84 85 A T H > S+ 0 0 42 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.874 115.5 59.8 -64.0 -37.0 12.7 3.1 25.9 85 86 A Y H > S+ 0 0 40 31,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.883 106.6 45.1 -58.8 -42.2 14.2 6.2 27.3 86 87 A D H > S+ 0 0 48 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.901 111.9 52.1 -69.2 -41.2 17.5 5.7 25.5 87 88 A T H X S+ 0 0 11 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.964 114.5 42.3 -57.5 -53.6 15.8 4.9 22.3 88 89 A M H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.787 110.5 57.2 -64.9 -30.1 13.7 8.0 22.4 89 90 A L H X S+ 0 0 31 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.950 108.6 46.6 -65.2 -48.2 16.7 10.1 23.6 90 91 A Q H X S+ 0 0 60 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.930 112.5 49.0 -58.9 -48.4 18.6 9.0 20.5 91 92 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.891 110.1 53.3 -59.5 -39.6 15.6 9.8 18.2 92 93 A T H < S+ 0 0 37 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.876 109.3 47.5 -62.5 -41.4 15.3 13.2 19.9 93 94 A K H < S+ 0 0 132 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.950 115.3 45.1 -66.5 -47.2 18.9 14.0 19.2 94 95 A K H < S+ 0 0 123 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.773 124.3 33.1 -68.5 -28.9 18.6 13.0 15.6 95 96 A Y >< + 0 0 74 -4,-2.2 3,-1.8 -5,-0.2 -1,-0.3 -0.565 66.3 165.8-130.6 71.5 15.3 14.8 15.0 96 97 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.684 76.3 57.6 -55.2 -27.3 15.3 17.9 17.2 97 98 A D T 3 S+ 0 0 102 -3,-0.1 2,-0.3 2,-0.0 -5,-0.1 0.586 89.1 95.8 -83.9 -13.0 12.4 19.4 15.3 98 99 A V < - 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