==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 08-DEC-09 2X0F . COMPND 2 MOLECULE: WSAF; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR K.STEINER,G.HAGELUEKEN,J.H.NAISMITH . 759 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32063.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 524 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 126 16.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.4 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 86 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 2 2 0 0 0 6 2 0 0 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 6 6 4 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 . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 2 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 28 A E 0 0 174 0, 0.0 3,-0.0 0, 0.0 612,-0.0 0.000 360.0 360.0 360.0 123.1 -27.0 20.8 14.3 2 29 A T + 0 0 62 614,-0.0 2,-0.2 612,-0.0 615,-0.1 0.560 360.0 44.0-108.0 -16.8 -30.4 19.5 15.5 3 30 A S S S- 0 0 46 613,-0.1 611,-0.1 614,-0.0 610,-0.1 -0.725 80.3-117.5-122.5 174.5 -31.3 17.7 12.4 4 31 A I > - 0 0 2 -2,-0.2 3,-1.6 1,-0.1 0, 0.0 -0.917 17.9-161.5-120.3 104.2 -29.7 15.4 9.8 5 32 A P G > S+ 0 0 70 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.825 84.2 64.9 -54.4 -42.5 -29.5 17.0 6.3 6 33 A E G 3 S+ 0 0 49 1,-0.3 -2,-0.0 110,-0.0 0, 0.0 0.739 103.3 48.9 -56.7 -25.6 -28.9 13.7 4.5 7 34 A I G < S+ 0 0 24 -3,-1.6 -1,-0.3 111,-0.1 3,-0.1 0.040 70.7 149.1-111.0 25.6 -32.3 12.4 5.5 8 35 A T < - 0 0 63 -3,-1.8 111,-0.0 1,-0.1 -5,-0.0 -0.363 65.2 -82.8 -50.4 135.3 -34.6 15.3 4.6 9 36 A P - 0 0 84 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.102 32.9-147.1 -52.4 139.3 -38.0 13.8 3.6 10 37 A F - 0 0 28 -3,-0.1 2,-0.1 109,-0.1 90,-0.1 -0.707 24.5-159.9-107.6 75.4 -38.3 12.5 0.1 11 38 A N - 0 0 72 -2,-0.8 90,-1.6 88,-0.3 2,-0.3 -0.307 9.5-171.3 -66.5 135.3 -42.0 13.2 -0.5 12 39 A A E -a 101 0A 20 88,-0.3 2,-0.3 -2,-0.1 -1,-0.0 -0.817 8.8-162.4-121.0 162.1 -43.9 11.4 -3.3 13 40 A R E -a 102 0A 65 88,-2.2 90,-3.4 -2,-0.3 87,-0.0 -0.956 34.0 -87.5-138.7 160.2 -47.3 11.6 -4.9 14 41 A T E -a 103 0A 80 -2,-0.3 2,-0.3 88,-0.2 90,-0.2 -0.259 39.0-166.0 -70.0 153.9 -49.4 9.2 -7.0 15 42 A S - 0 0 13 88,-0.7 90,-0.5 2,-0.1 -1,-0.0 -0.980 25.4-137.9-140.9 150.5 -49.0 9.1 -10.8 16 43 A S + 0 0 98 -2,-0.3 -1,-0.0 67,-0.1 -2,-0.0 0.566 61.8 124.9 -88.3 -10.5 -51.1 7.5 -13.6 17 44 A I - 0 0 11 1,-0.1 88,-0.5 67,-0.1 89,-0.3 -0.240 38.2-173.9 -48.4 135.4 -48.1 6.1 -15.5 18 45 A K + 0 0 178 86,-0.1 -1,-0.1 87,-0.1 3,-0.1 0.643 47.4 87.7-115.5 -21.2 -48.7 2.4 -15.9 19 46 A G S S- 0 0 45 1,-0.1 2,-0.3 86,-0.0 87,-0.3 -0.156 88.2 -87.3 -72.3 172.4 -45.6 0.9 -17.5 20 47 A K - 0 0 105 32,-0.2 34,-1.9 87,-0.1 2,-0.4 -0.679 49.5-172.8 -79.7 136.3 -42.5 -0.3 -15.7 21 48 A R E -bc 54 107B 2 85,-1.4 87,-3.3 -2,-0.3 2,-0.5 -0.993 19.3-144.1-139.2 131.6 -40.0 2.4 -15.0 22 49 A L E -bc 55 108B 0 32,-3.0 34,-2.7 -2,-0.4 2,-0.6 -0.808 16.3-161.5 -93.8 129.1 -36.5 2.4 -13.6 23 50 A N E -bc 56 109B 0 85,-3.1 87,-3.3 -2,-0.5 2,-0.7 -0.940 3.7-155.2-117.1 115.2 -35.6 5.4 -11.4 24 51 A L E -bc 57 110B 0 32,-2.3 34,-2.7 -2,-0.6 2,-0.9 -0.784 5.3-155.8 -92.3 114.5 -31.9 6.2 -10.7 25 52 A L E +b 58 0B 0 85,-3.0 87,-0.4 -2,-0.7 88,-0.3 -0.794 28.1 159.0 -91.0 106.5 -31.3 8.1 -7.5 26 53 A V E -b 59 0B 0 32,-2.0 34,-2.2 -2,-0.9 35,-0.4 -0.980 46.3-132.9-130.0 143.3 -28.1 10.0 -7.9 27 54 A P S S- 0 0 19 0, 0.0 35,-2.8 0, 0.0 34,-1.8 0.856 85.1 -17.3 -57.6 -38.4 -26.7 13.1 -6.0 28 55 A S - 0 0 3 33,-0.2 35,-0.1 32,-0.1 30,-0.0 -0.990 34.0-159.4-165.7 157.0 -25.7 14.8 -9.3 29 56 A I + 0 0 0 33,-0.4 42,-0.1 -2,-0.3 5,-0.1 0.274 55.0 129.1-122.6 2.9 -24.9 14.4 -13.0 30 57 A N >> - 0 0 5 32,-0.2 3,-0.8 1,-0.1 4,-0.5 -0.213 68.1-123.1 -54.6 148.7 -22.9 17.6 -13.3 31 58 A Q G >4 S+ 0 0 93 1,-0.2 3,-1.1 2,-0.2 -1,-0.1 0.882 111.4 63.9 -62.5 -38.9 -19.4 17.2 -14.9 32 59 A E G 34 S+ 0 0 114 1,-0.3 -1,-0.2 2,-0.0 -2,-0.1 0.806 114.3 32.8 -52.7 -31.9 -17.8 18.7 -11.8 33 60 A H G <4 S+ 0 0 77 -3,-0.8 2,-3.0 1,-0.1 5,-0.3 0.391 85.3 114.8-106.1 -0.3 -19.1 15.6 -9.9 34 61 A M << + 0 0 35 -3,-1.1 -1,-0.1 -4,-0.5 2,-0.1 -0.305 63.5 73.4 -73.6 61.8 -18.9 13.2 -12.8 35 62 A F S > S+ 0 0 94 -2,-3.0 4,-1.8 4,-0.0 5,-0.4 -0.088 72.5 45.6-134.7-125.1 -16.2 11.0 -11.0 36 63 A G T 4 S- 0 0 63 1,-0.2 4,-0.4 2,-0.2 3,-0.1 0.385 125.2 -33.8 12.6-119.8 -16.3 8.6 -8.1 37 64 A G T > S+ 0 0 20 2,-0.2 4,-2.7 1,-0.1 -1,-0.2 0.472 122.5 84.6-104.7 -6.2 -19.2 6.2 -8.4 38 65 A I H > S+ 0 0 29 -5,-0.3 4,-1.4 1,-0.2 -2,-0.2 0.854 96.0 44.9 -61.9 -35.9 -21.6 8.6 -10.1 39 66 A S H X S+ 0 0 46 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.860 112.2 51.4 -75.9 -37.7 -20.1 7.8 -13.4 40 67 A T H > S+ 0 0 23 -5,-0.4 4,-2.3 -4,-0.4 -2,-0.2 0.908 109.5 50.0 -64.7 -42.9 -20.1 4.0 -12.7 41 68 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.906 110.9 49.2 -62.5 -41.9 -23.8 4.1 -11.7 42 69 A L H X S+ 0 0 24 -4,-1.4 4,-1.1 2,-0.2 -1,-0.2 0.847 110.2 51.9 -66.0 -33.6 -24.6 6.0 -14.9 43 70 A K H X S+ 0 0 114 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.908 113.7 43.2 -66.5 -43.3 -22.6 3.4 -16.9 44 71 A L H >X S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 4,-0.7 0.875 111.3 53.4 -71.0 -39.4 -24.5 0.6 -15.2 45 72 A F H 3< S+ 0 0 6 -4,-2.8 3,-0.4 1,-0.3 -1,-0.2 0.779 101.0 63.2 -65.5 -26.6 -27.9 2.3 -15.6 46 73 A E H 3< S+ 0 0 133 -4,-1.1 -1,-0.3 1,-0.2 4,-0.2 0.784 93.7 63.5 -67.8 -28.3 -27.1 2.7 -19.3 47 74 A Q H << S+ 0 0 89 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.818 77.2 102.2 -67.5 -35.5 -27.1 -1.1 -19.6 48 75 A F S < S- 0 0 3 -4,-0.7 2,-0.7 -3,-0.4 5,-0.1 -0.238 88.3 -99.6 -58.7 139.2 -30.8 -1.6 -18.7 49 76 A D >> - 0 0 74 1,-0.2 4,-1.3 2,-0.1 3,-1.2 -0.444 28.7-165.7 -68.1 105.6 -33.0 -2.2 -21.7 50 77 A N T 34 S+ 0 0 71 -2,-0.7 -1,-0.2 1,-0.3 5,-0.1 0.592 88.3 65.3 -66.1 -8.9 -34.7 1.0 -22.6 51 78 A A T 34 S+ 0 0 89 1,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.803 111.6 31.1 -80.8 -31.7 -37.1 -1.1 -24.7 52 79 A A T <4 S+ 0 0 56 -3,-1.2 2,-0.4 1,-0.2 -32,-0.2 0.520 124.8 47.1-101.9 -9.1 -38.5 -2.9 -21.7 53 80 A F < - 0 0 11 -4,-1.3 2,-0.2 -5,-0.1 -32,-0.2 -0.994 66.4-138.8-141.3 133.7 -38.1 0.1 -19.3 54 81 A A E -b 21 0B 20 -34,-1.9 -32,-3.0 -2,-0.4 2,-0.5 -0.580 32.8-142.5 -74.6 151.8 -38.8 3.8 -19.1 55 82 A K E +bd 22 88B 15 32,-3.2 34,-2.1 -2,-0.2 2,-0.4 -0.973 22.9 175.8-129.8 125.2 -35.9 5.6 -17.4 56 83 A R E -bd 23 89B 0 -34,-2.7 -32,-2.3 -2,-0.5 2,-0.6 -0.992 15.0-155.0-127.4 129.2 -36.0 8.5 -15.1 57 84 A I E -bd 24 90B 1 32,-2.8 34,-2.9 -2,-0.4 2,-0.6 -0.905 10.1-159.7-101.8 124.1 -32.9 10.0 -13.3 58 85 A I E -bd 25 91B 2 -34,-2.7 -32,-2.0 -2,-0.6 2,-0.5 -0.918 7.2-147.7-109.2 117.4 -33.7 11.8 -10.1 59 86 A L E +bd 26 92B 0 32,-2.4 34,-2.7 -2,-0.6 -31,-0.1 -0.730 17.7 178.7 -86.3 122.9 -31.1 14.3 -8.9 60 87 A T S S+ 0 0 2 -34,-2.2 -1,-0.1 -2,-0.5 -32,-0.1 0.623 72.8 13.6-103.2 -14.8 -31.0 14.4 -5.1 61 88 A D S S+ 0 0 74 -34,-1.8 2,-0.4 -35,-0.4 -33,-0.2 0.669 117.3 40.1-132.2 -38.3 -28.3 16.9 -4.2 62 89 A A - 0 0 20 -35,-2.8 -33,-0.4 33,-0.0 -1,-0.3 -0.975 60.7-144.0-131.7 126.8 -27.1 19.0 -7.2 63 90 A T - 0 0 67 -2,-0.4 2,-0.1 -35,-0.1 -3,-0.0 -0.601 27.7-123.4 -81.7 145.3 -29.0 20.7 -10.1 64 91 A P - 0 0 17 0, 0.0 -1,-0.1 0, 0.0 -34,-0.0 -0.344 11.4-133.9 -82.8 164.9 -27.3 20.8 -13.5 65 92 A N >> - 0 0 69 -2,-0.1 4,-1.4 1,-0.0 3,-1.1 -0.839 40.7 -92.3-112.0 159.5 -26.5 23.7 -15.7 66 93 A P T 34 S+ 0 0 110 0, 0.0 4,-0.4 0, 0.0 -1,-0.0 0.783 126.4 55.2 -39.6 -40.9 -27.2 23.8 -19.5 67 94 A K T >4 S+ 0 0 148 1,-0.2 3,-1.9 2,-0.2 4,-0.3 0.942 104.0 52.2 -58.6 -52.1 -23.7 22.5 -20.2 68 95 A D G X4 S+ 0 0 6 -3,-1.1 3,-1.6 1,-0.3 -1,-0.2 0.855 103.3 58.0 -54.5 -39.5 -24.1 19.4 -17.9 69 96 A L G >< S+ 0 0 40 -4,-1.4 3,-1.6 1,-0.3 -1,-0.3 0.610 85.5 81.7 -70.2 -10.8 -27.4 18.4 -19.6 70 97 A Q G X S+ 0 0 111 -3,-1.9 3,-0.6 -4,-0.4 -1,-0.3 0.760 85.6 58.1 -63.9 -24.6 -25.4 18.2 -22.9 71 98 A S G < S+ 0 0 72 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.527 109.7 45.1 -82.9 -6.4 -24.3 14.8 -21.9 72 99 A F G X + 0 0 27 -3,-1.6 3,-1.6 -4,-0.1 -1,-0.3 -0.398 67.2 145.9-131.1 54.4 -27.9 13.7 -21.6 73 100 A K T < S+ 0 0 155 -3,-0.6 -1,-0.1 1,-0.3 -2,-0.1 0.796 71.3 57.2 -65.2 -30.1 -29.3 15.2 -24.8 74 101 A S T 3 S+ 0 0 88 -3,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.487 92.4 93.3 -79.6 -2.3 -31.8 12.3 -25.3 75 102 A F S < S- 0 0 37 -3,-1.6 2,-0.6 -6,-0.2 14,-0.2 -0.801 73.8-134.1 -99.3 130.9 -33.2 13.0 -21.8 76 103 A K E -e 89 0B 118 12,-1.8 14,-2.6 -2,-0.4 2,-0.7 -0.717 20.2-139.8 -80.1 117.5 -36.3 15.2 -21.3 77 104 A Y E +e 90 0B 81 -2,-0.6 2,-0.3 12,-0.2 14,-0.2 -0.710 32.2 176.8 -83.9 114.1 -35.5 17.6 -18.4 78 105 A V - 0 0 3 12,-2.9 11,-0.0 -2,-0.7 -2,-0.0 -0.906 28.1-120.1-127.7 145.9 -38.7 17.9 -16.3 79 106 A M > - 0 0 74 -2,-0.3 3,-1.8 12,-0.2 14,-0.1 -0.496 29.0-115.7 -81.9 151.4 -39.7 19.6 -13.1 80 107 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.1 0, 0.0 13,-0.1 0.776 113.7 61.2 -53.8 -30.1 -41.0 17.6 -10.0 81 108 A E T 3 S+ 0 0 98 20,-0.1 2,-0.2 2,-0.0 20,-0.1 0.655 93.0 77.9 -77.4 -17.4 -44.4 19.3 -10.4 82 109 A E < - 0 0 76 -3,-1.8 -4,-0.1 1,-0.0 0, 0.0 -0.495 62.9-158.6 -87.8 162.4 -45.0 17.9 -13.9 83 110 A D + 0 0 57 -2,-0.2 -67,-0.1 18,-0.1 2,-0.1 -0.385 26.9 160.4-140.7 59.6 -46.1 14.3 -14.5 84 111 A K - 0 0 95 1,-0.1 2,-0.1 -67,-0.0 -67,-0.1 -0.457 38.6-138.3 -81.8 153.8 -45.1 13.4 -18.1 85 112 A D + 0 0 100 -2,-0.1 -1,-0.1 -69,-0.0 4,-0.0 -0.344 43.8 154.8-108.1 51.3 -44.7 9.9 -19.4 86 113 A F - 0 0 73 -2,-0.1 3,-0.1 1,-0.1 -31,-0.1 -0.314 49.7-128.9 -69.5 160.2 -41.6 10.3 -21.4 87 114 A A S S+ 0 0 58 1,-0.3 -32,-3.2 -33,-0.1 2,-0.4 0.803 99.4 31.8 -80.6 -31.4 -39.3 7.3 -22.0 88 115 A L E S+d 55 0B 30 -34,-0.2 -12,-1.8 -14,-0.1 2,-0.3 -0.997 79.1 164.0-129.8 130.7 -36.3 9.2 -20.9 89 116 A Q E -de 56 76B 3 -34,-2.1 -32,-2.8 -2,-0.4 2,-0.4 -1.000 25.6-158.8-152.4 139.6 -36.5 11.8 -18.2 90 117 A I E -de 57 77B 2 -14,-2.6 -12,-2.9 -2,-0.3 -32,-0.2 -0.990 14.1-172.9-123.4 126.1 -34.4 13.8 -15.7 91 118 A V E -d 58 0B 3 -34,-2.9 -32,-2.4 -2,-0.4 2,-0.4 -0.970 17.6-141.7-123.0 122.7 -36.0 15.4 -12.6 92 119 A P E +d 59 0B 9 0, 0.0 -32,-0.1 0, 0.0 -29,-0.1 -0.695 31.4 159.3 -78.1 126.6 -34.1 17.8 -10.2 93 120 A F + 0 0 1 -34,-2.7 3,-0.1 -2,-0.4 6,-0.0 -0.137 35.4 108.9-143.9 40.1 -35.2 17.0 -6.6 94 121 A N S S+ 0 0 57 1,-0.2 2,-1.0 2,-0.1 -34,-0.1 0.775 77.4 58.9 -86.6 -30.8 -32.5 18.5 -4.4 95 122 A D + 0 0 101 1,-0.2 -1,-0.2 2,-0.0 -34,-0.1 -0.809 70.0 151.7 -96.2 92.6 -34.7 21.3 -3.2 96 123 A R > + 0 0 19 -2,-1.0 3,-2.7 -3,-0.1 -1,-0.2 0.648 12.4 129.0-103.8 -19.0 -37.5 19.1 -1.7 97 124 A Y T 3 S- 0 0 190 1,-0.3 3,-0.1 -87,-0.0 -87,-0.0 -0.158 92.6 -9.2 -52.5 124.2 -39.2 21.0 1.1 98 125 A N T 3 S+ 0 0 136 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.694 116.9 104.6 58.3 24.0 -43.0 21.0 0.5 99 126 A R < - 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