==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 21-JUN-10 3NL6 . COMPND 2 MOLECULE: THIAMINE BIOSYNTHETIC BIFUNCTIONAL ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA GLABRATA; . AUTHOR D.PAUL,A.CHATTERJEE,T.P.BEGLEY,S.E.EALICK . 1545 18 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1108 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 172 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 2 0.1 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 . 106 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 165 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 537 34.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 1.7 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 1 8 4 4 5 2 2 8 8 2 1 3 1 0 0 0 3 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 8 12 18 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 PARALLEL BRIDGES PER LADDER . 6 0 1 8 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 . 0 0 0 0 0 0 0 6 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 K 0 0 133 0, 0.0 2,-0.3 0, 0.0 85,-0.0 0.000 360.0 360.0 360.0 103.0 84.2 64.1 -17.5 2 3 A F - 0 0 29 105,-0.1 2,-0.3 2,-0.0 5,-0.0 -0.734 360.0-136.6 -94.9 143.6 81.2 62.7 -19.3 3 4 A S > - 0 0 48 -2,-0.3 3,-2.8 1,-0.1 4,-0.4 -0.728 31.3-108.6 -90.8 150.0 77.7 64.2 -19.2 4 5 A K G > S+ 0 0 57 -2,-0.3 3,-1.1 1,-0.3 -1,-0.1 0.805 119.8 58.1 -44.6 -35.3 74.7 61.8 -18.8 5 6 A E G 3 S+ 0 0 157 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.710 95.2 63.8 -70.4 -22.5 73.8 62.6 -22.4 6 7 A Q G < S+ 0 0 116 -3,-2.8 2,-0.3 2,-0.1 -1,-0.2 0.462 75.6 114.1 -85.1 -2.3 77.2 61.4 -23.8 7 8 A F < - 0 0 18 -3,-1.1 2,-0.6 -4,-0.4 33,-0.1 -0.566 49.5-162.6 -74.8 129.7 76.7 57.8 -22.6 8 9 A D + 0 0 73 31,-0.6 3,-0.4 -2,-0.3 31,-0.1 -0.923 10.6 179.5-114.3 103.7 76.4 55.3 -25.4 9 10 A Y + 0 0 11 -2,-0.6 192,-0.5 1,-0.2 3,-0.4 0.427 45.1 117.8 -85.0 0.9 74.8 52.0 -24.0 10 11 A S S S+ 0 0 19 190,-0.3 191,-2.5 1,-0.2 2,-0.4 0.818 91.0 10.1 -30.5 -64.6 75.0 50.3 -27.4 11 12 A L E S-a 201 0A 0 -3,-0.4 28,-2.1 189,-0.2 29,-0.9 -0.908 79.1-170.9-130.0 102.3 77.3 47.5 -26.2 12 13 A Y E -ab 202 40A 2 189,-2.7 191,-2.0 -2,-0.4 2,-0.4 -0.838 7.5-155.0-106.7 114.6 77.8 47.6 -22.5 13 14 A L E -ab 203 41A 0 27,-3.0 29,-2.8 -2,-0.6 2,-0.4 -0.771 6.8-167.7 -97.1 130.7 80.5 45.3 -21.1 14 15 A V E b 0 42A 4 189,-2.9 194,-0.2 -2,-0.4 29,-0.2 -0.977 360.0 360.0-120.0 127.5 80.4 44.0 -17.5 15 16 A T 0 0 3 27,-1.8 190,-0.1 -2,-0.4 11,-0.0 -0.249 360.0 360.0 -84.7 360.0 83.5 42.3 -16.1 16 ! 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 17 18 A S > 0 0 46 0, 0.0 3,-1.2 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 -80.0 86.9 38.0 -13.6 18 19 A G T 3 + 0 0 86 1,-0.3 2,-0.2 0, 0.0 0, 0.0 0.757 360.0 59.0 -45.6 -27.3 86.9 34.6 -12.0 19 20 A M T 3 S+ 0 0 59 2,-0.0 -1,-0.3 124,-0.0 124,-0.0 -0.241 77.0 128.5-103.0 48.0 85.7 33.4 -15.4 20 21 A I < - 0 0 42 -3,-1.2 2,-0.2 -2,-0.2 189,-0.2 -0.763 60.6-113.0-100.4 144.7 88.7 34.5 -17.6 21 22 A P > - 0 0 19 0, 0.0 3,-0.9 0, 0.0 189,-0.1 -0.518 41.3 -96.5 -75.3 145.6 90.5 32.2 -20.0 22 23 A E T 3 S+ 0 0 193 1,-0.2 3,-0.1 -2,-0.2 0, 0.0 -0.162 108.8 32.1 -60.5 150.8 94.1 31.4 -19.1 23 24 A G T 3 S+ 0 0 88 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.617 108.1 97.3 75.0 13.5 96.9 33.4 -20.8 24 25 A K < - 0 0 86 -3,-0.9 2,-0.3 -4,-0.1 -1,-0.3 -0.937 60.3-147.1-134.5 154.6 94.5 36.3 -20.7 25 26 A T > - 0 0 84 -2,-0.3 4,-2.4 1,-0.1 5,-0.3 -0.879 27.9-121.4-120.9 152.1 93.9 39.3 -18.4 26 27 A L H > S+ 0 0 14 -2,-0.3 4,-2.5 1,-0.2 5,-0.3 0.952 120.5 51.6 -49.8 -48.9 90.8 41.3 -17.5 27 28 A Y H > S+ 0 0 78 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.869 108.1 50.6 -55.2 -42.6 92.7 44.2 -18.9 28 29 A G H > S+ 0 0 26 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.935 112.3 45.2 -63.7 -48.4 93.4 42.4 -22.2 29 30 A Q H X S+ 0 0 8 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.894 111.9 51.1 -62.4 -46.9 89.8 41.3 -22.8 30 31 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.877 112.1 48.8 -59.9 -37.4 88.4 44.7 -21.9 31 32 A E H X S+ 0 0 63 -4,-1.8 4,-1.9 -5,-0.3 -2,-0.2 0.868 106.7 55.4 -68.8 -36.5 90.9 46.1 -24.4 32 33 A A H X S+ 0 0 12 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.917 113.6 42.3 -60.2 -41.8 89.8 43.6 -27.0 33 34 A G H <>S+ 0 0 0 -4,-2.4 5,-0.8 2,-0.2 -2,-0.2 0.819 110.9 53.4 -74.9 -33.9 86.2 44.8 -26.5 34 35 A L H ><5S+ 0 0 14 -4,-2.0 3,-0.5 3,-0.2 -1,-0.2 0.808 111.7 47.5 -72.4 -28.8 87.1 48.5 -26.5 35 36 A Q H 3<5S+ 0 0 119 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.892 124.3 29.6 -77.6 -42.3 89.0 48.1 -29.8 36 37 A N T 3<5S- 0 0 62 -4,-1.7 185,-0.2 -5,-0.2 -1,-0.2 -0.327 135.1 -48.4-114.4 49.0 86.2 46.2 -31.5 37 38 A G T < 5S+ 0 0 17 -3,-0.5 2,-0.5 1,-0.2 -3,-0.2 0.880 72.2 129.8 97.0 42.6 83.2 47.6 -29.8 38 39 A V < - 0 0 7 -5,-0.8 -1,-0.2 -8,-0.1 -26,-0.2 -0.989 24.3-172.5-121.0 127.7 82.1 48.2 -26.2 39 40 A T S S+ 0 0 28 -28,-2.1 -31,-0.6 -2,-0.5 2,-0.3 0.261 72.7 29.1-104.3 9.0 80.8 51.7 -25.6 40 41 A L E -b 12 0A 0 -29,-0.9 -27,-3.0 29,-0.1 2,-0.5 -0.871 64.5-158.0-169.4 133.1 80.6 51.4 -21.8 41 42 A V E -bc 13 71A 0 29,-1.5 31,-3.0 -2,-0.3 2,-0.4 -0.961 3.4-170.1-121.7 127.8 82.4 49.4 -19.2 42 43 A Q E -bc 14 72A 9 -29,-2.8 -27,-1.8 -2,-0.5 2,-0.5 -0.944 17.6-140.1-110.6 138.5 81.2 48.4 -15.7 43 44 A I E - c 0 73A 0 29,-3.0 31,-0.7 -2,-0.4 2,-0.5 -0.873 19.6-175.9-101.6 125.7 83.6 46.9 -13.2 44 45 A R + 0 0 74 -2,-0.5 2,-0.2 29,-0.1 29,-0.0 -0.971 16.7 156.9-126.6 113.0 82.2 44.1 -11.1 45 46 A E + 0 0 20 -2,-0.5 3,-0.4 1,-0.1 8,-0.1 -0.566 4.1 169.1-137.0 73.8 84.3 42.6 -8.3 46 47 A K S S+ 0 0 105 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 0.503 80.9 27.2 -67.4 -5.4 81.9 41.0 -5.7 47 48 A D S S+ 0 0 158 2,-0.1 -1,-0.2 3,-0.0 3,-0.1 0.497 92.4 106.8-135.1 -9.6 84.6 39.1 -3.9 48 49 A A S S- 0 0 30 -3,-0.4 2,-0.2 1,-0.1 -3,-0.1 -0.260 78.8 -90.1 -77.1 161.7 87.9 41.0 -4.2 49 50 A D >> - 0 0 129 1,-0.1 4,-2.9 4,-0.0 3,-1.2 -0.525 34.4-123.2 -71.2 133.8 89.7 43.1 -1.6 50 51 A T T 34 S+ 0 0 70 1,-0.3 4,-0.4 -2,-0.2 -1,-0.1 0.499 113.7 55.7 -63.2 1.4 88.5 46.7 -1.7 51 52 A K T 3> S+ 0 0 151 2,-0.1 4,-1.9 3,-0.1 -1,-0.3 0.779 109.7 41.7 -94.1 -38.7 92.2 47.5 -2.2 52 53 A F H <> S+ 0 0 105 -3,-1.2 4,-3.6 2,-0.2 5,-0.3 0.915 111.4 57.5 -71.1 -46.4 92.7 45.3 -5.2 53 54 A F H X S+ 0 0 5 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.931 107.7 48.2 -45.2 -51.1 89.4 46.5 -6.6 54 55 A I H > S+ 0 0 51 -4,-0.4 4,-2.8 -5,-0.3 5,-0.3 0.948 113.2 45.8 -61.8 -48.8 90.7 50.0 -6.4 55 56 A E H X S+ 0 0 117 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.960 115.0 47.5 -55.9 -53.1 93.9 49.2 -8.1 56 57 A E H X S+ 0 0 21 -4,-3.6 4,-2.3 1,-0.2 -1,-0.2 0.891 114.8 47.7 -55.3 -39.9 92.1 47.2 -10.8 57 58 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.3 -1,-0.2 0.873 109.7 49.5 -75.1 -37.8 89.6 50.0 -11.3 58 59 A L H X S+ 0 0 83 -4,-2.8 4,-1.3 -5,-0.2 -1,-0.2 0.886 112.1 51.2 -67.5 -36.9 92.1 52.8 -11.5 59 60 A Q H X S+ 0 0 109 -4,-2.3 4,-1.5 -5,-0.3 3,-0.4 0.970 115.1 40.0 -61.5 -54.4 94.0 50.8 -14.1 60 61 A I H X S+ 0 0 2 -4,-2.3 4,-3.1 1,-0.2 -2,-0.2 0.741 105.7 64.8 -72.1 -24.5 91.0 50.1 -16.2 61 62 A K H X S+ 0 0 43 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.889 105.2 47.3 -62.8 -38.6 89.5 53.6 -15.8 62 63 A E H X S+ 0 0 154 -4,-1.3 4,-1.4 -3,-0.4 -2,-0.2 0.914 110.8 50.8 -67.3 -43.4 92.6 54.8 -17.7 63 64 A L H X S+ 0 0 6 -4,-1.5 4,-0.8 2,-0.2 3,-0.3 0.957 115.3 43.3 -57.0 -51.8 92.2 52.1 -20.4 64 65 A C H ><>S+ 0 0 0 -4,-3.1 3,-3.3 1,-0.2 5,-1.1 0.989 110.8 52.2 -55.9 -67.9 88.6 53.1 -20.8 65 66 A H H ><5S+ 0 0 71 -4,-2.4 3,-0.8 1,-0.3 -1,-0.2 0.704 100.5 65.7 -41.4 -27.8 89.1 56.9 -20.8 66 67 A A H 3<5S+ 0 0 80 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.830 107.2 39.7 -67.8 -31.0 91.7 56.3 -23.5 67 68 A H T <<5S- 0 0 72 -3,-3.3 -1,-0.2 -4,-0.8 -2,-0.2 0.213 120.5-110.3 -98.1 11.4 89.0 55.2 -25.9 68 69 A N T < 5S+ 0 0 120 -3,-0.8 -3,-0.2 -4,-0.4 -2,-0.1 0.842 76.1 132.1 64.1 33.7 86.6 57.9 -24.6 69 70 A V < - 0 0 9 -5,-1.1 -1,-0.2 -8,-0.1 -2,-0.2 -0.979 54.3-125.3-119.9 124.4 84.3 55.4 -22.8 70 71 A P - 0 0 4 0, 0.0 -29,-1.5 0, 0.0 2,-0.4 -0.112 18.7-130.0 -60.0 158.3 83.2 56.1 -19.2 71 72 A L E -c 41 0A 0 -31,-0.1 15,-2.2 -29,-0.0 16,-1.0 -0.945 16.2-160.9-115.5 135.0 83.7 53.5 -16.4 72 73 A I E -cd 42 87A 0 -31,-3.0 -29,-3.0 -2,-0.4 16,-0.3 -0.955 8.8-144.6-118.4 131.1 81.0 52.4 -14.1 73 74 A I E -cd 43 88A 0 14,-2.7 16,-3.0 -2,-0.4 2,-0.2 -0.401 13.4-135.8 -87.4 166.4 81.5 50.8 -10.7 74 75 A N - 0 0 9 -31,-0.7 6,-0.2 14,-0.2 5,-0.1 -0.467 67.1 -13.3-112.1-175.1 79.4 48.1 -9.1 75 76 A D S S+ 0 0 37 -2,-0.2 -1,-0.2 14,-0.1 2,-0.1 0.285 114.8 86.3 -18.7 68.2 78.0 47.4 -5.6 76 77 A R + 0 0 75 13,-0.3 4,-0.4 -3,-0.1 13,-0.1 -0.492 42.8 173.2 178.2 105.2 80.4 50.0 -4.3 77 78 A I S > S+ 0 0 13 2,-0.1 4,-1.2 -2,-0.1 5,-0.1 0.703 86.6 53.5 -89.7 -23.4 79.8 53.8 -4.0 78 79 A D H > S+ 0 0 82 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.891 105.1 50.2 -81.7 -43.3 83.0 54.4 -2.1 79 80 A V H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.866 111.5 54.3 -54.9 -33.3 85.4 52.7 -4.5 80 81 A A H 4>S+ 0 0 0 -4,-0.4 5,-3.5 2,-0.2 4,-0.3 0.820 111.9 40.4 -77.6 -32.7 83.7 54.9 -7.1 81 82 A M H ><5S+ 0 0 83 -4,-1.2 3,-1.4 3,-0.2 -2,-0.2 0.936 111.7 58.6 -72.8 -53.2 84.3 58.1 -5.3 82 83 A A H 3<5S+ 0 0 69 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.909 119.3 28.3 -34.6 -61.9 87.8 57.0 -4.4 83 84 A I T 3<5S- 0 0 7 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.438 111.4-114.6 -91.3 2.9 88.8 56.5 -8.0 84 85 A G T < 5 - 0 0 36 -3,-1.4 -3,-0.2 -4,-0.3 -4,-0.1 0.998 43.3-165.9 61.9 65.1 86.5 59.1 -9.5 85 86 A A < - 0 0 10 -5,-3.5 -13,-0.2 1,-0.1 3,-0.1 -0.396 27.0-127.5 -80.0 163.8 84.2 56.8 -11.5 86 87 A D S S- 0 0 20 -15,-2.2 23,-1.9 1,-0.2 2,-0.3 0.682 83.6 -21.0 -85.4 -21.6 81.8 58.0 -14.2 87 88 A G E -de 72 109A 0 -16,-1.0 -14,-2.7 21,-0.2 2,-0.3 -0.962 59.1-129.3-170.6 172.7 78.9 56.1 -12.7 88 89 A I E -de 73 110A 0 21,-2.3 23,-2.5 -16,-0.3 2,-0.4 -0.989 12.1-145.6-135.4 148.6 77.9 53.3 -10.3 89 90 A H E + e 0 111A 17 -16,-3.0 -13,-0.3 -2,-0.3 2,-0.2 -0.943 23.4 170.8-116.1 135.1 75.5 50.4 -10.7 90 91 A V E - e 0 112A 1 21,-1.5 23,-1.0 -2,-0.4 2,-0.2 -0.814 20.1-131.4-134.1 174.7 73.4 49.0 -7.8 91 92 A G > - 0 0 13 -2,-0.2 3,-0.6 21,-0.2 23,-0.1 -0.594 40.4 -89.4-119.0-179.4 70.6 46.6 -7.1 92 93 A Q T 3 S+ 0 0 64 1,-0.2 22,-0.0 -2,-0.2 20,-0.0 0.681 130.1 38.0 -64.1 -16.5 67.3 46.5 -5.2 93 94 A D T 3 S+ 0 0 153 2,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.420 101.6 83.2-117.4 -4.6 69.3 45.3 -2.2 94 95 A D S < S- 0 0 51 -3,-0.6 -4,-0.1 1,-0.2 3,-0.1 0.108 104.3 -37.2 -74.4-156.5 72.4 47.4 -2.6 95 96 A M S S- 0 0 72 1,-0.1 -1,-0.2 2,-0.1 5,-0.1 -0.509 71.1-102.6 -76.6 130.0 72.3 51.0 -1.3 96 97 A P > - 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