==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-JAN-13 4ITN . COMPND 2 MOLECULE: TETRAACYLDISACCHARIDE 4'-KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR R.P.EMPTAGE,C.W.PEMBLE IV,J.D.YORK,C.R.H.RAETZ,P.ZHOU . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15962.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 0 0 0 0 2 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 4 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 . 0 2 1 0 0 0 0 1 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 1 0 0 1 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 4 A S > 0 0 125 0, 0.0 3,-1.3 0, 0.0 163,-0.1 0.000 360.0 360.0 360.0 -10.4 4.6 -21.8 -17.2 2 5 A S T 3 + 0 0 99 1,-0.2 4,-0.2 2,-0.1 162,-0.1 0.691 360.0 52.5 -52.1 -19.4 1.3 -23.4 -18.2 3 6 A L T >> S+ 0 0 76 1,-0.2 4,-1.7 2,-0.1 3,-0.8 0.554 77.9 93.2-101.4 -16.0 0.3 -19.8 -18.9 4 7 A L H <> S+ 0 0 45 -3,-1.3 4,-2.5 1,-0.2 5,-0.2 0.838 79.6 61.2 -49.5 -39.5 3.1 -18.7 -21.2 5 8 A P H 3> S+ 0 0 85 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.908 107.3 44.1 -59.0 -39.0 1.1 -19.5 -24.3 6 9 A F H <> S+ 0 0 119 -3,-0.8 4,-3.7 1,-0.2 5,-0.2 0.866 111.2 57.8 -69.0 -33.4 -1.7 -17.1 -23.4 7 10 A S H X S+ 0 0 4 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.915 106.6 45.1 -60.6 -48.7 1.1 -14.6 -22.5 8 11 A Y H X S+ 0 0 130 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.926 118.2 45.0 -65.0 -44.5 2.7 -14.7 -26.0 9 12 A L H >X S+ 0 0 96 -4,-1.9 4,-1.7 -5,-0.2 3,-0.9 0.963 109.4 53.8 -58.9 -55.4 -0.7 -14.4 -27.6 10 13 A Y H 3X S+ 0 0 62 -4,-3.7 4,-2.5 1,-0.3 5,-0.2 0.842 102.9 60.5 -52.1 -34.6 -1.9 -11.6 -25.2 11 14 A E H 3X S+ 0 0 68 -4,-1.8 4,-2.7 1,-0.2 -1,-0.3 0.907 103.2 48.7 -61.8 -42.8 1.2 -9.6 -26.2 12 15 A K H S+ 0 0 38 -4,-2.5 5,-2.8 2,-0.2 6,-0.7 0.960 113.7 41.0 -56.8 -50.3 -3.5 1.4 -33.6 21 24 A Y H ><5S+ 0 0 19 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.945 112.4 55.4 -62.4 -46.6 -3.5 4.2 -31.0 22 25 A D H 3<5S+ 0 0 64 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.849 114.2 40.4 -52.9 -38.2 0.1 5.1 -31.7 23 26 A K T 3<5S- 0 0 149 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.337 116.5-109.3-102.0 3.9 -0.5 5.6 -35.3 24 27 A G T < 5S+ 0 0 59 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.806 77.6 128.9 79.6 30.9 -3.9 7.3 -35.0 25 28 A F < + 0 0 142 -5,-2.8 2,-0.3 -6,-0.2 -4,-0.2 0.683 67.7 55.5 -85.3 -22.3 -6.1 4.6 -36.3 26 29 A L S S- 0 0 65 -6,-0.7 2,-0.1 -9,-0.1 -2,-0.1 -0.891 95.5-101.1-117.7 145.9 -8.4 4.9 -33.2 27 30 A K - 0 0 157 -2,-0.3 2,-0.6 1,-0.0 -2,-0.1 -0.369 25.1-160.8 -70.7 134.5 -10.1 8.0 -31.9 28 31 A I - 0 0 77 -2,-0.1 115,-0.2 -4,-0.1 2,-0.2 -0.981 17.5-150.2-114.1 114.8 -8.7 9.9 -29.0 29 32 A K B -a 143 0A 43 113,-3.6 115,-3.7 -2,-0.6 2,-0.5 -0.575 3.1-146.5 -91.8 152.7 -11.3 12.1 -27.5 30 33 A K - 0 0 110 -2,-0.2 115,-0.1 113,-0.2 113,-0.0 -0.968 1.5-151.1-125.9 122.2 -10.7 15.4 -25.7 31 34 A L - 0 0 2 -2,-0.5 4,-0.1 113,-0.3 86,-0.0 -0.598 29.3-119.3 -83.7 154.3 -12.5 16.9 -22.7 32 35 A P S S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.356 92.7 57.2 -84.5 7.5 -12.5 20.7 -22.6 33 36 A V S S- 0 0 30 1,-0.1 -2,-0.2 0, 0.0 98,-0.1 -0.864 103.2 -75.1-124.9 165.3 -10.7 21.0 -19.2 34 37 A P - 0 0 25 0, 0.0 98,-2.4 0, 0.0 2,-0.4 -0.269 43.8-158.5 -63.2 148.2 -7.3 19.5 -18.2 35 38 A V E -b 132 0B 1 96,-0.2 111,-2.0 -4,-0.1 112,-1.3 -0.994 6.6-166.5-127.9 127.9 -7.1 15.8 -17.5 36 39 A I E -bc 133 147B 0 96,-2.9 98,-3.5 -2,-0.4 2,-0.4 -0.955 11.8-153.9-111.7 128.8 -4.4 14.1 -15.5 37 40 A S E -bc 134 148B 0 110,-2.7 112,-2.9 -2,-0.5 2,-0.4 -0.872 9.4-171.8-103.3 140.4 -4.1 10.4 -15.7 38 41 A V E +bc 135 149B 0 96,-2.4 99,-2.2 -2,-0.4 98,-0.5 -0.993 29.8 118.2-123.6 132.1 -2.7 8.2 -13.0 39 42 A G E - c 0 150B 0 110,-1.4 112,-3.2 -2,-0.4 2,-0.3 -0.946 39.8-128.0-166.3-168.4 -2.1 4.5 -13.6 40 43 A N E - c 0 151B 14 -2,-0.3 99,-0.2 110,-0.2 4,-0.2 -0.953 26.0-119.4-148.8 167.0 0.3 1.5 -13.8 41 44 A L S S+ 0 0 0 110,-0.6 127,-2.9 -2,-0.3 128,-0.3 0.885 104.7 44.7 -70.2 -44.6 1.5 -1.4 -16.0 42 45 A S S S- 0 0 4 125,-0.2 2,-0.2 1,-0.2 -2,-0.2 -0.363 117.8 -63.9 -89.6 173.5 0.4 -3.9 -13.3 43 46 A V - 0 0 92 123,-0.4 -1,-0.2 -2,-0.1 2,-0.1 -0.442 59.9-109.0 -64.0 132.5 -2.9 -3.7 -11.5 44 47 A G + 0 0 20 -2,-0.2 2,-0.1 -4,-0.2 -1,-0.1 -0.388 45.4 172.4 -61.5 127.8 -3.2 -0.6 -9.3 45 48 A G > - 0 0 36 -2,-0.1 4,-1.6 -3,-0.1 3,-0.4 -0.194 58.2 -49.9-115.8-150.5 -3.0 -1.3 -5.6 46 49 A S H > S+ 0 0 62 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.838 129.3 67.3 -59.7 -29.9 -2.8 0.9 -2.5 47 50 A G H > S+ 0 0 3 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.922 101.6 42.4 -52.9 -55.0 0.1 2.8 -4.2 48 51 A K H > S+ 0 0 2 -3,-0.4 4,-2.9 2,-0.2 -1,-0.2 0.899 115.2 52.2 -61.8 -39.9 -2.1 4.3 -6.9 49 52 A T H X S+ 0 0 18 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.951 110.4 46.7 -62.1 -52.2 -4.8 5.1 -4.4 50 53 A S H X S+ 0 0 15 -4,-3.3 4,-2.1 1,-0.2 245,-0.2 0.908 115.5 47.2 -54.2 -44.5 -2.4 6.9 -2.1 51 54 A F H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.890 106.7 55.5 -70.4 -38.0 -1.0 8.8 -5.1 52 55 A V H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.944 113.0 43.2 -59.4 -44.0 -4.4 9.8 -6.5 53 56 A M H X S+ 0 0 31 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.868 111.9 53.0 -69.3 -38.6 -5.3 11.4 -3.1 54 57 A Y H X S+ 0 0 27 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.924 112.5 46.7 -57.4 -42.7 -1.9 13.0 -2.8 55 58 A L H X S+ 0 0 0 -4,-2.7 4,-0.9 1,-0.2 3,-0.3 0.881 108.3 53.2 -69.8 -39.5 -2.4 14.5 -6.2 56 59 A A H < S+ 0 0 3 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.816 107.4 54.3 -69.4 -27.1 -5.9 15.7 -5.6 57 60 A D H >< S+ 0 0 89 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.783 100.7 57.4 -77.5 -25.2 -4.6 17.5 -2.5 58 61 A L H 3< S+ 0 0 17 -4,-1.1 3,-0.3 -3,-0.3 -1,-0.2 0.772 107.3 52.1 -67.9 -23.7 -1.9 19.3 -4.5 59 62 A L T >< + 0 0 0 -4,-0.9 3,-2.1 1,-0.2 -1,-0.2 -0.045 69.2 127.7-101.9 31.3 -4.9 20.6 -6.5 60 63 A K T < + 0 0 124 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.621 68.4 59.7 -71.1 -11.0 -6.9 21.9 -3.5 61 64 A D T 3 S+ 0 0 136 -3,-0.3 2,-0.3 2,-0.1 -1,-0.3 0.309 101.3 68.3 -96.5 8.7 -7.3 25.4 -5.1 62 65 A K S < S- 0 0 63 -3,-2.1 2,-0.9 69,-0.0 -3,-0.0 -0.884 94.3-105.9-118.9 154.5 -9.0 23.8 -8.1 63 66 A R - 0 0 116 -2,-0.3 67,-2.9 65,-0.1 68,-1.4 -0.735 50.1-161.9 -77.0 107.6 -12.4 22.2 -8.4 64 67 A V E -d 131 0B 2 -2,-0.9 45,-2.5 43,-0.4 2,-0.4 -0.787 18.3-175.7-103.9 135.0 -11.3 18.5 -8.7 65 68 A C E -de 132 109B 0 66,-2.1 68,-2.2 -2,-0.4 2,-0.4 -0.986 14.7-148.2-125.6 125.6 -13.2 15.5 -10.1 66 69 A I E -de 133 110B 0 43,-3.1 45,-2.9 -2,-0.4 2,-0.7 -0.746 6.9-152.9 -89.6 131.6 -11.8 12.0 -10.0 67 70 A L E +de 134 111B 2 66,-3.3 68,-2.0 -2,-0.4 2,-0.2 -0.913 21.5 179.7-103.4 107.1 -13.0 9.7 -12.9 68 71 A S E - e 0 112B 1 43,-3.0 45,-2.9 -2,-0.7 68,-0.1 -0.674 32.5-129.7-104.6 161.8 -12.9 6.1 -11.7 69 72 A R - 0 0 123 -2,-0.2 -1,-0.1 43,-0.2 46,-0.1 0.884 35.5-128.4 -75.7 -41.3 -13.8 3.0 -13.7 70 73 A G > - 0 0 14 43,-0.1 3,-0.9 42,-0.1 2,-0.2 0.910 27.7-167.1 85.6 54.3 -16.1 1.4 -11.1 71 74 A Y T 3 S+ 0 0 200 1,-0.2 26,-0.2 23,-0.1 25,-0.1 -0.504 75.8 15.6 -68.3 143.5 -14.7 -2.1 -10.8 72 75 A K T 3 S+ 0 0 131 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.895 94.5 137.9 57.2 40.5 -17.2 -4.4 -9.0 73 76 A R < - 0 0 23 -3,-0.9 -1,-0.2 2,-0.3 20,-0.1 -0.965 66.9 -97.5-117.4 134.0 -20.0 -1.9 -9.4 74 77 A K S S- 0 0 159 -2,-0.4 2,-0.0 18,-0.4 -3,-0.0 -0.278 80.3 -42.3 -58.0 130.7 -23.4 -3.2 -10.4 75 78 A S S S- 0 0 110 0, 0.0 -2,-0.3 0, 0.0 2,-0.2 -0.245 82.3 -82.3 58.2-129.1 -23.7 -2.9 -14.1 76 79 A K + 0 0 170 2,-0.1 36,-0.0 37,-0.0 -6,-0.0 -0.692 61.6 110.6-158.9-166.7 -22.6 0.2 -16.0 77 80 A G S S- 0 0 44 -2,-0.2 2,-0.1 2,-0.0 37,-0.1 0.228 76.6 -62.8 85.8 146.6 -23.7 3.7 -16.9 78 81 A T - 0 0 51 35,-0.1 2,-0.4 33,-0.0 35,-0.2 -0.402 55.9-171.9 -66.6 134.1 -22.2 7.0 -15.6 79 82 A L E -F 112 0B 29 33,-2.4 33,-2.9 -2,-0.1 2,-0.6 -0.977 23.1-141.9-133.7 121.2 -22.6 7.5 -11.8 80 83 A I E +F 111 0B 37 -2,-0.4 31,-0.2 31,-0.2 3,-0.1 -0.723 24.9 175.0 -76.5 118.5 -21.9 10.5 -9.6 81 84 A V E + 0 0 0 29,-2.9 7,-4.0 -2,-0.6 8,-0.9 0.853 63.8 10.4 -91.8 -40.8 -20.5 8.9 -6.4 82 85 A S E -FG 110 87B 0 28,-1.8 28,-2.1 5,-0.3 2,-0.7 -0.999 57.1-150.9-146.2 133.8 -19.5 12.1 -4.5 83 86 A E E > S- G 0 86B 82 3,-2.4 3,-2.1 -2,-0.3 26,-0.2 -0.896 83.0 -39.8-109.3 103.2 -20.1 15.8 -5.0 84 87 A Y T 3 S- 0 0 48 -2,-0.7 25,-0.3 1,-0.3 -1,-0.2 0.889 128.8 -33.7 44.6 50.3 -17.2 17.7 -3.5 85 88 A G T 3 S+ 0 0 16 23,-1.9 2,-0.9 20,-0.2 -1,-0.3 -0.010 113.3 113.1 103.8 -27.2 -16.9 15.4 -0.5 86 89 A N E < -G 83 0B 105 -3,-2.1 -3,-2.4 20,-0.1 -1,-0.2 -0.701 64.4-135.8 -87.7 105.9 -20.6 14.5 -0.1 87 90 A L E -G 82 0B 41 -2,-0.9 -5,-0.3 -5,-0.2 -6,-0.1 -0.319 19.0-173.2 -60.3 133.6 -21.2 10.9 -0.9 88 91 A K + 0 0 117 -7,-4.0 2,-0.3 2,-0.1 -6,-0.2 0.510 66.6 27.1-108.8 -7.8 -24.3 10.4 -3.1 89 92 A V S S- 0 0 24 -8,-0.9 2,-0.1 -10,-0.1 -1,-0.1 -0.917 86.2 -93.8-143.3 168.3 -24.5 6.6 -3.0 90 93 A S > - 0 0 48 -2,-0.3 4,-1.1 1,-0.1 5,-0.2 -0.366 39.0-107.2 -80.0 168.3 -23.5 3.7 -0.8 91 94 A W H > S+ 0 0 61 1,-0.2 4,-1.9 2,-0.2 8,-0.2 0.745 117.8 63.2 -67.4 -24.3 -20.2 1.8 -1.1 92 95 A E H 4 S+ 0 0 121 1,-0.2 -18,-0.4 2,-0.2 -1,-0.2 0.968 106.0 41.0 -59.4 -56.0 -22.2 -1.1 -2.5 93 96 A E H 4 S+ 0 0 89 1,-0.2 -1,-0.2 -20,-0.1 -2,-0.2 0.681 125.9 35.2 -69.7 -19.8 -23.4 0.8 -5.6 94 97 A A H < S- 0 0 0 -4,-1.1 -1,-0.2 -21,-0.1 -2,-0.2 0.618 106.1-116.0-111.9 -19.1 -20.1 2.5 -6.2 95 98 A G X - 0 0 2 -4,-1.9 4,-1.8 -5,-0.2 5,-0.2 0.043 32.4 -83.4 87.4 157.9 -17.4 -0.0 -5.3 96 99 A D H > S+ 0 0 27 1,-0.2 4,-4.0 2,-0.2 5,-0.2 0.904 118.8 48.7 -67.8 -47.1 -14.8 0.3 -2.5 97 100 A E H > S+ 0 0 59 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.914 114.5 42.8 -67.0 -44.5 -12.0 2.4 -4.1 98 101 A P H > S+ 0 0 7 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.942 119.0 47.3 -67.2 -39.7 -14.2 5.2 -5.5 99 102 A Y H X S+ 0 0 18 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.941 114.8 46.3 -58.7 -48.2 -16.2 5.1 -2.2 100 103 A L H X S+ 0 0 20 -4,-4.0 4,-2.3 2,-0.2 5,-0.2 0.931 113.2 47.8 -62.6 -45.7 -12.9 5.2 -0.2 101 104 A M H X S+ 0 0 0 -4,-3.1 4,-1.4 1,-0.2 -1,-0.2 0.930 112.5 51.1 -59.0 -44.2 -11.4 7.9 -2.4 102 105 A A H < S+ 0 0 0 -4,-2.7 3,-0.4 -5,-0.3 -2,-0.2 0.921 111.0 47.6 -58.4 -44.7 -14.6 9.8 -2.0 103 106 A K H < S+ 0 0 46 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.839 114.4 46.3 -68.0 -32.2 -14.5 9.4 1.8 104 107 A L H < S+ 0 0 34 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.630 107.3 61.0 -86.4 -13.7 -10.8 10.5 2.0 105 108 A L >< + 0 0 14 -4,-1.4 3,-1.0 -3,-0.4 -20,-0.2 -0.830 60.1 178.1-118.3 92.8 -11.3 13.5 -0.2 106 109 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -20,-0.1 0.625 82.5 38.7 -70.4 -16.9 -13.8 15.9 1.4 107 110 A H T 3 S+ 0 0 150 -22,-0.1 -43,-0.4 2,-0.1 2,-0.3 0.264 100.2 90.6-117.8 9.0 -13.5 18.5 -1.3 108 111 A V < - 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