==== 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 2X0E . COMPND 2 MOLECULE: WSAF; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR K.STEINER,G.HAGELUEKEN,J.H.NAISMITH . 754 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 527 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 17.5 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 . 80 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 23.1 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 0 4 0 0 2 2 4 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 6 6 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 . 2 0 0 0 0 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 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 0 167 0, 0.0 3,-0.0 0, 0.0 611,-0.0 0.000 360.0 360.0 360.0 118.1 -27.1 20.9 14.2 2 29 A T + 0 0 53 613,-0.0 614,-0.1 611,-0.0 2,-0.1 0.833 360.0 37.9 -99.0 -44.1 -30.6 19.7 15.1 3 30 A S S S- 0 0 42 612,-0.1 610,-0.1 613,-0.0 609,-0.1 -0.315 80.0-114.8 -98.9-176.7 -31.6 17.6 12.1 4 31 A I > - 0 0 1 1,-0.1 3,-1.8 608,-0.1 0, 0.0 -0.920 22.1-161.5-124.1 102.8 -29.8 15.2 9.8 5 32 A P G > S+ 0 0 60 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.789 83.5 66.8 -56.7 -38.2 -29.7 16.7 6.3 6 33 A E G 3 S+ 0 0 48 1,-0.3 112,-0.1 112,-0.0 0, 0.0 0.739 104.9 45.9 -56.3 -25.1 -28.9 13.4 4.5 7 34 A I G < S+ 0 0 22 -3,-1.8 -1,-0.3 111,-0.1 3,-0.1 0.007 72.0 152.8-115.8 27.0 -32.4 12.2 5.5 8 35 A T < - 0 0 60 -3,-1.9 111,-0.0 1,-0.1 89,-0.0 -0.353 64.5 -83.4 -48.2 132.9 -34.6 15.2 4.6 9 36 A P - 0 0 84 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.093 35.4-144.7 -51.6 140.8 -38.0 13.6 3.9 10 37 A F - 0 0 25 -3,-0.1 2,-0.3 109,-0.1 90,-0.1 -0.763 21.0-158.1-109.4 83.3 -38.4 12.2 0.3 11 38 A N - 0 0 66 -2,-0.8 90,-2.4 88,-0.4 2,-0.2 -0.451 11.8-175.6 -75.4 125.0 -42.1 13.0 -0.4 12 39 A A E -a 101 0A 17 -2,-0.3 2,-0.3 88,-0.3 -1,-0.0 -0.655 4.7-169.3-109.8 168.7 -43.8 10.9 -3.1 13 40 A R E -a 102 0A 65 88,-1.4 90,-3.2 -2,-0.2 114,-0.0 -0.967 36.0 -72.4-151.9 164.4 -47.3 11.1 -4.6 14 41 A T E -a 103 0A 84 -2,-0.3 2,-0.3 88,-0.2 90,-0.2 -0.158 42.5-168.6 -60.7 149.8 -49.4 9.0 -6.9 15 42 A S - 0 0 9 88,-0.6 90,-0.4 87,-0.1 -1,-0.0 -0.968 24.9-138.1-136.1 154.2 -48.7 8.7 -10.6 16 43 A S + 0 0 95 -2,-0.3 -1,-0.0 67,-0.1 -2,-0.0 0.602 60.3 127.2 -88.7 -11.6 -50.8 7.3 -13.5 17 44 A I - 0 0 14 1,-0.2 88,-0.5 67,-0.0 89,-0.4 -0.223 35.0-176.6 -50.0 122.7 -47.9 5.5 -15.2 18 45 A K + 0 0 170 86,-0.1 -1,-0.2 87,-0.1 -2,-0.0 0.748 55.6 78.9 -95.7 -28.6 -48.9 1.9 -15.6 19 46 A G S S- 0 0 41 1,-0.1 87,-0.4 86,-0.0 2,-0.2 -0.105 91.0 -88.0 -73.8 174.2 -45.6 0.6 -17.1 20 47 A K - 0 0 95 32,-0.2 34,-1.4 85,-0.1 2,-0.3 -0.522 43.1-171.7 -78.5 153.0 -42.4 -0.3 -15.3 21 48 A R E -bc 54 107B 2 85,-1.6 87,-2.8 32,-0.2 2,-0.4 -0.888 18.2-142.5-154.3 119.0 -39.8 2.4 -14.7 22 49 A L E -bc 55 108B 0 32,-2.5 34,-2.6 -2,-0.3 2,-0.6 -0.661 18.8-160.7 -79.5 128.5 -36.3 2.2 -13.4 23 50 A N E -bc 56 109B 0 85,-2.9 87,-3.5 -2,-0.4 2,-0.7 -0.938 3.0-157.4-117.9 114.5 -35.4 5.2 -11.2 24 51 A L E -bc 57 110B 0 32,-2.4 34,-3.3 -2,-0.6 2,-0.8 -0.805 5.7-157.1 -94.2 115.3 -31.8 6.0 -10.6 25 52 A L E +b 58 0B 0 85,-2.7 87,-0.4 -2,-0.7 88,-0.3 -0.822 25.4 159.4 -93.4 108.6 -31.2 8.0 -7.4 26 53 A V E -b 59 0B 0 32,-1.9 34,-1.9 -2,-0.8 35,-0.4 -0.977 44.0-132.7-128.8 146.3 -27.9 10.0 -7.6 27 54 A P S S- 0 0 14 0, 0.0 35,-2.2 0, 0.0 34,-2.1 0.866 84.5 -10.4 -60.9 -38.6 -26.8 13.0 -5.6 28 55 A S - 0 0 3 33,-0.2 35,-0.1 32,-0.1 30,-0.0 -0.994 35.6-162.3-161.1 153.6 -25.6 14.9 -8.7 29 56 A I + 0 0 2 33,-0.3 2,-0.2 -2,-0.3 42,-0.1 0.132 54.0 129.0-123.7 15.7 -24.8 14.6 -12.4 30 57 A N > - 0 0 5 1,-0.1 4,-0.9 32,-0.1 3,-0.3 -0.502 65.9-129.1 -72.0 138.7 -22.7 17.8 -12.6 31 58 A Q T 4 S+ 0 0 113 1,-0.2 -1,-0.1 2,-0.2 -3,-0.0 0.788 111.4 57.4 -59.0 -27.0 -19.3 17.4 -14.2 32 59 A E T 4 S+ 0 0 146 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.918 114.7 34.7 -66.9 -45.5 -17.9 19.1 -11.1 33 60 A H T 4 S+ 0 0 72 -3,-0.3 2,-2.6 1,-0.1 5,-0.2 0.429 88.0 122.0 -85.6 -1.0 -19.4 16.4 -8.8 34 61 A M < + 0 0 44 -4,-0.9 2,-0.1 4,-0.1 -1,-0.1 -0.345 36.5 154.9 -72.7 73.1 -18.8 13.7 -11.5 35 62 A F > - 0 0 120 -2,-2.6 4,-1.9 1,-0.0 3,-0.3 -0.343 59.4 -86.8 -90.3 178.1 -16.6 11.3 -9.5 36 63 A G H > S+ 0 0 46 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.767 118.7 59.6 -58.3 -34.1 -16.2 7.6 -10.1 37 64 A G H > S+ 0 0 21 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.951 111.9 36.4 -62.0 -53.7 -19.2 6.4 -8.0 38 65 A I H > S+ 0 0 5 -3,-0.3 4,-2.9 -5,-0.2 -1,-0.2 0.852 116.8 53.4 -69.1 -36.2 -21.9 8.3 -9.9 39 66 A S H X S+ 0 0 46 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.865 110.2 47.9 -68.5 -36.1 -20.2 7.7 -13.2 40 67 A T H X S+ 0 0 18 -4,-2.1 4,-2.9 -5,-0.2 -2,-0.2 0.925 111.8 50.1 -67.4 -44.8 -20.0 4.0 -12.6 41 68 A A H X S+ 0 0 0 -4,-2.1 4,-3.5 1,-0.2 5,-0.2 0.956 111.1 48.7 -56.1 -51.9 -23.7 4.0 -11.5 42 69 A L H X S+ 0 0 25 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.885 110.8 51.0 -56.1 -42.3 -24.6 5.8 -14.7 43 70 A K H X S+ 0 0 79 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.946 114.0 44.0 -58.8 -50.1 -22.6 3.3 -16.8 44 71 A L H >< S+ 0 0 0 -4,-2.9 3,-1.4 1,-0.2 4,-0.3 0.915 111.0 53.9 -61.4 -45.6 -24.4 0.5 -15.1 45 72 A F H >< S+ 0 0 5 -4,-3.5 3,-1.3 1,-0.3 -1,-0.2 0.833 100.5 62.3 -58.7 -33.3 -27.8 2.2 -15.4 46 73 A E H 3< S+ 0 0 148 -4,-1.8 -1,-0.3 1,-0.3 4,-0.2 0.752 90.8 69.0 -65.4 -23.7 -27.1 2.5 -19.1 47 74 A Q T << S+ 0 0 95 -3,-1.4 2,-0.3 -4,-0.6 -1,-0.3 0.642 74.1 104.9 -71.9 -17.1 -27.0 -1.3 -19.4 48 75 A F S < S- 0 0 4 -3,-1.3 2,-0.3 -4,-0.3 5,-0.1 -0.530 90.0-100.1 -75.3 127.2 -30.7 -1.7 -18.7 49 76 A D >> - 0 0 77 -2,-0.3 3,-1.9 1,-0.2 4,-1.3 -0.207 32.9-159.3 -46.2 99.6 -32.9 -2.5 -21.8 50 77 A N T 34 S+ 0 0 71 -2,-0.3 -1,-0.2 1,-0.3 5,-0.1 0.600 89.3 58.5 -62.4 -10.9 -34.3 0.9 -22.4 51 78 A A T 34 S+ 0 0 93 1,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.634 107.5 43.8 -93.8 -17.5 -37.1 -0.7 -24.4 52 79 A A T <4 S+ 0 0 54 -3,-1.9 2,-0.4 1,-0.2 -32,-0.2 0.586 121.5 35.5-100.3 -16.3 -38.2 -2.9 -21.4 53 80 A F S < S- 0 0 14 -4,-1.3 2,-0.2 -5,-0.1 -1,-0.2 -1.000 71.8-131.5-139.6 139.6 -38.0 -0.1 -18.9 54 81 A A E -b 21 0B 16 -34,-1.4 -32,-2.5 -2,-0.4 2,-0.4 -0.624 33.5-140.5 -76.9 148.9 -38.7 3.6 -18.8 55 82 A K E +bd 22 88B 9 32,-2.7 34,-1.9 -2,-0.2 2,-0.4 -0.954 23.4 176.1-122.3 132.4 -35.7 5.4 -17.1 56 83 A R E -bd 23 89B 4 -34,-2.6 -32,-2.4 -2,-0.4 2,-0.5 -0.984 14.9-155.8-133.4 124.2 -35.8 8.3 -14.7 57 84 A I E -bd 24 90B 1 32,-2.5 34,-2.6 -2,-0.4 2,-0.6 -0.861 12.0-158.9 -95.5 129.9 -32.7 9.8 -13.1 58 85 A I E -bd 25 91B 0 -34,-3.3 -32,-1.9 -2,-0.5 2,-0.4 -0.946 6.8-147.1-115.3 114.9 -33.5 11.6 -9.9 59 86 A L E +bd 26 92B 0 32,-2.0 34,-2.6 -2,-0.6 -31,-0.1 -0.678 18.4 177.9 -80.4 126.8 -31.0 14.2 -8.6 60 87 A T S S+ 0 0 3 -34,-1.9 -1,-0.1 -2,-0.4 -32,-0.1 0.668 72.7 17.9-106.2 -19.9 -31.1 14.2 -4.8 61 88 A D S S+ 0 0 74 -34,-2.1 2,-0.4 -35,-0.4 -33,-0.2 0.682 117.6 35.6-125.6 -30.8 -28.4 16.8 -3.8 62 89 A A - 0 0 14 -35,-2.2 -33,-0.3 32,-0.0 -1,-0.3 -0.992 62.6-133.7-140.9 135.2 -27.5 19.1 -6.7 63 90 A T - 0 0 71 -2,-0.4 2,-0.1 -35,-0.1 -3,-0.0 -0.644 38.5-107.5 -84.3 142.7 -29.3 20.7 -9.6 64 91 A P - 0 0 17 0, 0.0 -1,-0.1 0, 0.0 -34,-0.0 -0.357 16.4-129.9 -74.2 143.9 -27.6 20.5 -13.0 65 92 A N >> - 0 0 85 1,-0.1 3,-1.5 -2,-0.1 4,-1.5 -0.766 34.0-111.9 -83.4 138.4 -25.8 23.3 -14.9 66 93 A P T 34 S+ 0 0 99 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.753 120.6 57.4 -43.9 -29.4 -27.1 23.4 -18.5 67 94 A K T >4 S+ 0 0 145 1,-0.2 3,-1.3 2,-0.2 4,-0.2 0.917 102.9 52.1 -67.3 -44.6 -23.6 22.3 -19.5 68 95 A D G X4 S+ 0 0 12 -3,-1.5 3,-1.6 1,-0.3 -1,-0.2 0.861 102.5 60.4 -58.4 -37.9 -23.9 19.2 -17.4 69 96 A L G >< S+ 0 0 36 -4,-1.5 3,-1.6 1,-0.3 -1,-0.3 0.646 86.0 76.4 -68.3 -14.8 -27.2 18.3 -19.0 70 97 A Q G X S+ 0 0 113 -3,-1.3 3,-0.6 -4,-0.4 -1,-0.3 0.654 85.1 63.3 -71.4 -13.9 -25.5 18.1 -22.4 71 98 A S G < S+ 0 0 73 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.484 107.6 44.6 -84.5 -4.3 -24.1 14.7 -21.4 72 99 A F G X + 0 0 27 -3,-1.6 3,-1.6 -4,-0.1 -1,-0.2 -0.411 67.4 148.2-133.0 55.5 -27.8 13.6 -21.3 73 100 A K T < S+ 0 0 164 -3,-0.6 -1,-0.1 1,-0.3 -2,-0.1 0.735 71.2 57.8 -68.3 -21.7 -29.2 15.0 -24.5 74 101 A S T 3 S+ 0 0 82 -3,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.515 93.1 88.4 -84.3 -4.7 -31.7 12.1 -24.9 75 102 A F S < S- 0 0 41 -3,-1.6 2,-0.7 -6,-0.2 14,-0.3 -0.767 74.8-132.4 -99.7 140.2 -33.2 12.8 -21.4 76 103 A K E -e 89 0B 109 12,-2.3 14,-1.9 -2,-0.4 2,-0.9 -0.805 17.1-137.2 -93.4 114.7 -36.1 15.2 -20.8 77 104 A Y E +e 90 0B 83 -2,-0.7 2,-0.4 12,-0.2 14,-0.2 -0.586 34.3 178.9 -74.2 104.6 -35.4 17.6 -17.9 78 105 A V - 0 0 5 12,-2.7 11,-0.0 -2,-0.9 -2,-0.0 -0.900 27.2-121.3-117.4 136.1 -38.7 17.6 -16.0 79 106 A M > - 0 0 70 -2,-0.4 3,-1.9 12,-0.2 14,-0.1 -0.370 28.1-115.1 -69.5 150.9 -39.7 19.4 -12.8 80 107 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 13,-0.1 0.694 113.5 64.7 -57.9 -20.9 -41.0 17.3 -9.8 81 108 A E T 3 S+ 0 0 92 20,-0.1 2,-0.2 18,-0.0 20,-0.1 0.627 90.0 79.4 -81.4 -15.1 -44.4 19.0 -10.2 82 109 A E < - 0 0 70 -3,-1.9 2,-0.1 2,-0.0 -4,-0.0 -0.578 62.0-157.5 -91.5 156.9 -45.0 17.5 -13.7 83 110 A D + 0 0 59 -2,-0.2 2,-0.3 18,-0.1 -67,-0.1 -0.564 29.8 156.5-133.2 70.4 -46.2 13.9 -14.3 84 111 A K - 0 0 92 -2,-0.1 2,-0.3 1,-0.1 -6,-0.0 -0.770 42.1-138.2-101.0 142.6 -45.1 13.0 -17.9 85 112 A D + 0 0 98 -2,-0.3 -1,-0.1 -69,-0.0 4,-0.0 -0.130 44.0 158.3 -92.9 38.7 -44.6 9.4 -19.1 86 113 A F - 0 0 68 -2,-0.3 3,-0.2 1,-0.1 -31,-0.0 -0.213 47.3-130.3 -56.6 152.1 -41.5 10.2 -21.1 87 114 A A S S+ 0 0 62 1,-0.3 -32,-2.7 -33,-0.1 2,-0.4 0.759 95.7 25.4 -78.4 -25.8 -39.2 7.2 -21.8 88 115 A L E S+d 55 0B 25 -34,-0.2 -12,-2.3 -14,-0.1 2,-0.3 -0.959 78.6 149.2-142.0 120.6 -36.2 9.1 -20.5 89 116 A Q E -de 56 76B 6 -34,-1.9 -32,-2.5 -2,-0.4 2,-0.4 -0.989 31.8-145.1-150.4 159.3 -36.2 11.9 -18.0 90 117 A I E -de 57 77B 2 -14,-1.9 -12,-2.7 -2,-0.3 -32,-0.2 -0.983 14.9-165.6-123.2 136.1 -34.3 13.7 -15.3 91 118 A V E -d 58 0B 3 -34,-2.6 -32,-2.0 -2,-0.4 2,-0.6 -0.973 16.0-139.3-127.6 120.2 -35.9 15.3 -12.2 92 119 A P E +d 59 0B 8 0, 0.0 -32,-0.1 0, 0.0 -29,-0.1 -0.655 32.5 161.3 -73.9 118.2 -34.2 17.7 -9.8 93 120 A F + 0 0 0 -34,-2.6 3,-0.1 -2,-0.6 -33,-0.1 -0.091 41.7 99.0-134.1 36.3 -35.3 16.8 -6.3 94 121 A N S S+ 0 0 52 1,-0.2 2,-1.3 2,-0.0 3,-0.1 0.902 78.6 60.3 -83.5 -51.2 -32.7 18.4 -4.0 95 122 A D S S+ 0 0 99 1,-0.2 -1,-0.2 2,-0.0 -34,-0.1 -0.687 76.1 146.9 -73.2 98.5 -34.8 21.4 -3.2 96 123 A R > + 0 0 18 -2,-1.3 3,-1.5 -3,-0.1 -85,-0.3 0.440 8.2 125.6-128.1 -8.7 -37.4 19.0 -1.8 97 124 A Y T 3 S- 0 0 190 1,-0.3 3,-0.1 -3,-0.1 -87,-0.0 -0.415 91.1 -6.6 -67.9 130.4 -39.2 20.7 1.1 98 125 A N T 3 S+ 0 0 132 1,-0.2 2,-0.3 -2,-0.2 -1,-0.3 0.616 115.7 105.9 61.9 13.0 -43.0 20.7 0.8 99 126 A R < - 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