==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-JUL-04 1W4R . COMPND 2 MOLECULE: THYMIDINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.S.BIRRINGER,M.T.CLAUS,G.FOLKERS,D.P.KLOER,G.E.SCHULZ, L.SC . 1303 15 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 842 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 225 17.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 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 . 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 . 49 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 186 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 7 9 1 0 0 0 8 0 0 3 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 5 21 6 0 8 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 . 12 8 0 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 . 16 0 0 0 0 0 0 0 0 0 4 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 18 A R 0 0 211 0, 0.0 96,-0.1 0, 0.0 97,-0.1 0.000 360.0 360.0 360.0-129.7 36.7 67.5 -19.6 2 19 A G + 0 0 12 94,-0.3 2,-0.3 95,-0.1 99,-0.3 -0.277 360.0 156.8 -83.1 158.4 40.0 68.8 -18.3 3 20 A Q E -a 101 0A 56 97,-2.1 99,-3.3 89,-0.1 2,-0.4 -0.977 33.4-127.8-167.9 162.0 40.7 71.6 -15.9 4 21 A I E -a 102 0A 0 -2,-0.3 123,-1.7 121,-0.2 124,-1.5 -0.993 19.0-172.7-119.4 131.6 43.0 73.2 -13.4 5 22 A Q E -ab 103 128A 22 97,-2.8 99,-2.5 -2,-0.4 2,-0.4 -0.970 8.5-159.1-120.8 134.7 42.1 74.0 -9.8 6 23 A V E -ab 104 129A 0 122,-2.4 124,-2.1 -2,-0.4 2,-0.6 -0.965 8.6-165.6-122.1 132.9 44.5 75.9 -7.6 7 24 A I E +ab 105 130A 0 97,-3.3 99,-2.5 -2,-0.4 124,-0.2 -0.949 19.7 178.1-116.8 105.7 44.4 76.0 -3.8 8 25 A L E +ab 106 131A 0 122,-3.0 124,-3.0 -2,-0.6 99,-0.2 -0.526 15.7 121.9 -99.6 169.6 46.6 78.9 -2.5 9 26 A G E -a 107 0A 0 97,-0.6 99,-0.7 122,-0.3 100,-0.3 -0.826 56.8 -80.3 158.0 169.0 47.2 80.0 1.0 10 27 A P > - 0 0 2 0, 0.0 3,-1.0 0, 0.0 5,-0.3 -0.210 67.7 -67.4 -76.4-178.0 50.0 80.6 3.5 11 28 A M T 3 S+ 0 0 20 1,-0.2 149,-0.0 154,-0.1 134,-0.0 -0.325 119.2 28.2 -65.2 155.8 51.5 77.8 5.4 12 29 A F T 3 S+ 0 0 38 1,-0.1 123,-0.4 122,-0.1 -1,-0.2 0.617 84.7 113.2 70.2 18.3 49.4 76.0 8.0 13 30 A S S < S- 0 0 0 -3,-1.0 120,-0.2 121,-0.1 187,-0.1 0.431 88.6-111.7 -96.1 -3.5 46.2 76.8 6.1 14 31 A G > + 0 0 20 -4,-0.1 4,-2.5 118,-0.1 5,-0.2 0.774 62.8 150.8 79.1 28.6 45.5 73.1 5.3 15 32 A K H > S+ 0 0 26 -5,-0.3 4,-2.3 1,-0.2 5,-0.1 0.909 74.1 48.9 -57.2 -45.2 46.1 73.4 1.5 16 33 A S H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.848 110.0 52.8 -70.3 -28.7 47.3 69.7 1.2 17 34 A T H > S+ 0 0 31 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.932 110.3 47.0 -65.4 -44.1 44.2 68.6 3.2 18 35 A E H X S+ 0 0 13 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.866 110.2 53.8 -62.8 -42.2 41.9 70.4 0.9 19 36 A L H X S+ 0 0 2 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.936 111.8 44.7 -55.6 -48.8 43.8 68.9 -2.1 20 37 A M H X S+ 0 0 19 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.887 108.8 56.0 -69.6 -33.8 43.3 65.5 -0.7 21 38 A R H X S+ 0 0 23 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.957 112.1 44.2 -58.7 -46.8 39.6 66.2 0.1 22 39 A R H X S+ 0 0 21 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.903 114.7 47.2 -65.4 -45.5 39.1 67.1 -3.6 23 40 A V H >X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 3,-0.8 0.924 108.3 55.3 -63.4 -41.0 41.1 64.2 -5.0 24 41 A R H 3X S+ 0 0 70 -4,-2.8 4,-2.8 1,-0.3 5,-0.2 0.803 97.8 63.5 -64.6 -30.2 39.3 61.6 -2.7 25 42 A R H 3X S+ 0 0 17 -4,-1.4 4,-0.6 -5,-0.2 279,-0.3 0.890 110.4 39.5 -59.6 -41.1 35.9 62.8 -4.0 26 43 A F H <<>S+ 0 0 21 -4,-1.0 5,-2.4 -3,-0.8 3,-0.4 0.882 112.6 55.5 -72.4 -40.7 37.0 61.5 -7.4 27 44 A Q H ><5S+ 0 0 26 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.922 105.6 51.9 -59.9 -44.8 38.8 58.4 -6.1 28 45 A I H 3<5S+ 0 0 66 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.757 105.4 55.8 -67.5 -21.7 35.6 57.2 -4.3 29 46 A A T 3<5S- 0 0 4 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.195 127.2-103.3 -90.5 14.2 33.7 57.6 -7.5 30 47 A Q T < 5 + 0 0 136 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.641 69.9 148.5 76.3 18.3 36.3 55.3 -9.1 31 48 A Y < - 0 0 73 -5,-2.4 2,-0.4 -6,-0.1 -1,-0.3 -0.606 54.3-113.6 -70.2 144.7 38.4 57.7 -11.0 32 49 A K - 0 0 128 -2,-0.3 43,-2.0 24,-0.1 44,-1.6 -0.708 43.4-169.5 -78.1 127.3 42.1 56.8 -11.3 33 50 A C E -c 76 0A 7 -2,-0.4 24,-1.7 22,-0.3 2,-0.4 -0.894 19.3-169.4-124.9 147.5 44.1 59.4 -9.3 34 51 A L E -cd 77 57A 0 42,-2.2 44,-2.7 -2,-0.3 2,-0.4 -0.995 7.0-162.2-131.2 135.6 47.8 60.3 -8.9 35 52 A V E -cd 78 58A 3 22,-2.6 24,-2.6 -2,-0.4 2,-0.4 -0.971 7.3-160.3-118.8 135.9 49.1 62.6 -6.2 36 53 A I E -cd 79 59A 0 42,-2.5 44,-2.9 -2,-0.4 2,-0.3 -0.927 5.9-169.1-117.5 133.0 52.6 64.1 -6.6 37 54 A K E - d 0 60A 30 22,-2.2 24,-2.1 -2,-0.4 2,-0.5 -0.889 34.8 -98.9-122.9 152.1 54.6 65.6 -3.8 38 55 A Y E > - d 0 61A 11 -2,-0.3 3,-1.3 42,-0.3 24,-0.2 -0.617 31.2-146.3 -71.8 120.1 57.8 67.6 -3.9 39 56 A A T 3 S+ 0 0 43 22,-2.6 23,-0.1 -2,-0.5 -1,-0.1 0.779 91.4 58.6 -63.8 -31.5 60.6 65.2 -3.2 40 57 A K T 3 S+ 0 0 124 21,-0.3 2,-1.4 1,-0.1 -1,-0.3 0.651 83.9 85.1 -79.0 -12.9 62.8 67.6 -1.2 41 58 A D < + 0 0 12 -3,-1.3 -1,-0.1 1,-0.2 -3,-0.0 -0.683 53.1 165.3 -89.4 91.9 60.2 68.3 1.4 42 59 A T + 0 0 116 -2,-1.4 -1,-0.2 5,-0.0 5,-0.1 0.257 20.1 137.0 -93.8 11.5 60.9 65.4 3.6 43 60 A R > - 0 0 54 1,-0.1 3,-1.2 3,-0.1 4,-0.4 -0.301 59.5-129.6 -63.4 141.8 59.0 66.5 6.7 44 61 A Y G > S+ 0 0 219 1,-0.2 3,-1.3 2,-0.2 -1,-0.1 0.877 109.1 58.5 -55.3 -39.3 56.9 63.9 8.5 45 62 A S G 3 S+ 0 0 97 1,-0.3 -1,-0.2 0, 0.0 -2,-0.1 0.696 107.4 48.5 -68.3 -16.4 53.9 66.2 8.4 46 63 A S G < S+ 0 0 21 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.389 85.8 112.0 -99.9 -3.8 54.1 66.3 4.6 47 64 A S S < S- 0 0 63 -3,-1.3 -5,-0.0 -4,-0.4 2,-0.0 -0.393 77.7 -94.5 -76.8 151.9 54.4 62.6 3.9 48 65 A F - 0 0 24 -2,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.352 40.5-121.1 -57.0 137.7 51.7 60.6 2.1 49 66 A C > - 0 0 60 1,-0.1 4,-1.7 -3,-0.1 3,-0.5 -0.537 22.9-113.8 -78.2 157.0 49.2 58.8 4.5 50 67 A T H > S+ 0 0 104 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.798 112.0 56.5 -62.8 -37.1 49.0 55.0 4.2 51 68 A H H > S+ 0 0 91 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.835 108.3 48.4 -66.9 -32.6 45.3 54.9 3.0 52 69 A D H >> S+ 0 0 6 -3,-0.5 4,-2.1 2,-0.2 3,-0.8 0.894 106.9 55.5 -73.6 -40.9 46.2 57.2 0.1 53 70 A R H 3< S+ 0 0 142 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.879 110.5 47.7 -53.0 -39.4 49.2 55.0 -0.9 54 71 A N H 3< S+ 0 0 132 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.625 119.4 36.0 -81.5 -14.3 46.9 52.0 -1.0 55 72 A T H << S+ 0 0 60 -3,-0.8 2,-0.3 -4,-0.6 -22,-0.3 0.538 122.3 20.6-118.6 -12.7 44.2 53.7 -3.2 56 73 A M S < S- 0 0 16 -4,-2.1 2,-0.4 -24,-0.1 -22,-0.2 -0.943 85.4 -90.2-142.6 167.2 46.1 55.9 -5.6 57 74 A E E -d 34 0A 86 -24,-1.7 -22,-2.6 -2,-0.3 2,-0.4 -0.694 42.0-171.7 -72.7 133.2 49.5 56.4 -7.1 58 75 A A E +d 35 0A 13 -2,-0.4 -22,-0.2 -24,-0.2 -10,-0.0 -0.983 10.0 177.8-131.5 118.8 51.5 58.7 -4.7 59 76 A L E -d 36 0A 41 -24,-2.6 -22,-2.2 -2,-0.4 2,-0.2 -0.979 26.7-140.4-134.5 131.0 54.9 59.9 -6.1 60 77 A P E +d 37 0A 71 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.530 35.0 162.2 -76.5 147.8 57.6 62.1 -5.0 61 78 A A E -d 38 0A 8 -24,-2.1 -22,-2.6 -2,-0.2 -21,-0.3 -0.989 40.0-158.3-155.6 158.1 59.2 64.2 -7.7 62 79 A C S S+ 0 0 63 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.554 92.6 34.2-112.5 -11.6 61.4 67.3 -8.3 63 80 A L S > S- 0 0 41 22,-0.1 3,-1.1 1,-0.1 4,-0.4 -0.997 72.4-142.1-135.7 133.5 60.2 67.9 -11.8 64 81 A L G > S+ 0 0 0 -2,-0.4 3,-1.8 1,-0.3 4,-0.2 0.864 100.1 66.6 -64.7 -33.1 56.7 67.2 -13.0 65 82 A R G > S+ 0 0 169 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.829 89.6 66.9 -51.8 -33.6 58.0 66.0 -16.3 66 83 A D G < S+ 0 0 90 -3,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.726 108.1 37.1 -67.3 -21.3 59.7 63.1 -14.5 67 84 A V G <> S+ 0 0 8 -3,-1.8 4,-2.3 -4,-0.4 -1,-0.3 0.192 83.0 111.6-112.7 20.4 56.2 61.7 -13.7 68 85 A A H <> S+ 0 0 28 -3,-1.6 4,-1.8 1,-0.2 -2,-0.1 0.862 74.5 54.9 -62.4 -35.6 54.5 62.6 -17.0 69 86 A Q H > S+ 0 0 169 -4,-0.3 4,-0.7 1,-0.2 -1,-0.2 0.942 111.1 44.0 -65.5 -46.0 54.2 59.0 -18.1 70 87 A E H >4 S+ 0 0 65 1,-0.2 3,-1.1 2,-0.2 -2,-0.2 0.905 111.9 54.5 -59.5 -42.1 52.3 58.0 -14.9 71 88 A A H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.834 100.0 60.7 -66.5 -30.5 50.2 61.2 -15.1 72 89 A L H 3< S+ 0 0 102 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.787 99.4 57.9 -68.7 -23.1 49.1 60.3 -18.6 73 90 A G T << S+ 0 0 62 -3,-1.1 -1,-0.3 -4,-0.7 2,-0.2 0.336 101.0 66.5 -86.0 1.9 47.6 57.1 -17.2 74 91 A V < - 0 0 9 -3,-1.5 -41,-0.2 -4,-0.1 3,-0.1 -0.770 65.3-143.9-124.7 166.3 45.2 58.8 -14.8 75 92 A A S S+ 0 0 34 -43,-2.0 26,-2.3 -2,-0.2 2,-0.4 0.717 87.7 41.2 -96.6 -28.5 42.2 61.0 -14.9 76 93 A V E -ce 33 101A 2 -44,-1.6 -42,-2.2 24,-0.2 2,-0.5 -0.993 63.2-171.8-133.1 125.3 42.9 63.2 -11.8 77 94 A I E -ce 34 102A 0 24,-2.7 26,-2.9 -2,-0.4 2,-0.4 -0.983 2.7-167.3-122.6 124.0 46.2 64.6 -10.7 78 95 A G E -ce 35 103A 0 -44,-2.7 -42,-2.5 -2,-0.5 2,-0.4 -0.885 4.8-164.1-109.3 139.4 46.9 66.3 -7.4 79 96 A I E -ce 36 104A 0 24,-2.4 26,-3.1 -2,-0.4 3,-0.4 -0.992 3.5-157.7-126.0 121.5 50.1 68.3 -6.9 80 97 A D S S+ 0 0 20 -44,-2.9 -42,-0.3 -2,-0.4 26,-0.1 -0.808 77.3 10.0 -97.5 140.8 51.3 69.3 -3.5 81 98 A E S > S+ 0 0 18 24,-0.4 3,-2.1 -2,-0.4 25,-0.2 0.898 72.8 175.5 59.1 48.8 53.7 72.2 -3.0 82 99 A G G > + 0 0 0 23,-2.7 3,-1.8 -3,-0.4 6,-0.2 0.740 65.4 75.4 -58.6 -23.9 53.3 73.2 -6.7 83 100 A Q G 3 S+ 0 0 13 1,-0.3 35,-0.3 22,-0.2 -1,-0.3 0.734 90.0 58.6 -57.0 -25.4 55.5 76.3 -6.1 84 101 A F G < S+ 0 0 29 -3,-2.1 -1,-0.3 33,-0.1 -2,-0.2 0.520 85.2 88.1 -87.8 -5.3 58.6 74.1 -6.1 85 102 A F X - 0 0 2 -3,-1.8 3,-1.7 -4,-0.2 33,-0.2 -0.818 60.0-161.7 -97.8 115.4 58.1 72.6 -9.5 86 103 A P T 3 S+ 0 0 91 0, 0.0 3,-0.3 0, 0.0 4,-0.2 0.806 92.9 49.5 -67.5 -23.6 59.7 74.8 -12.2 87 104 A D T 3> S+ 0 0 24 1,-0.2 4,-2.6 2,-0.1 5,-0.3 0.052 74.3 119.7-102.1 24.0 57.5 73.1 -14.9 88 105 A I H <> S+ 0 0 0 -3,-1.7 4,-2.5 -6,-0.2 5,-0.3 0.889 75.5 45.9 -55.0 -46.2 54.2 73.5 -13.0 89 106 A V H > S+ 0 0 26 -3,-0.3 4,-2.7 -4,-0.2 5,-0.3 0.967 114.3 46.0 -67.7 -49.2 52.6 75.6 -15.8 90 107 A E H > S+ 0 0 124 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.917 116.5 45.7 -60.6 -43.6 53.6 73.4 -18.7 91 108 A F H X S+ 0 0 12 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.937 113.4 47.1 -63.1 -52.0 52.6 70.3 -16.9 92 109 A C H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.3 5,-0.3 0.920 115.6 45.2 -65.3 -41.9 49.2 71.5 -15.6 93 110 A E H X S+ 0 0 24 -4,-2.7 4,-2.6 -5,-0.3 -1,-0.2 0.928 113.1 49.6 -65.3 -45.2 48.2 73.0 -19.0 94 111 A A H X S+ 0 0 58 -4,-2.3 4,-1.0 -5,-0.3 -2,-0.2 0.935 115.6 43.6 -57.8 -45.5 49.3 70.0 -21.0 95 112 A M H <>S+ 0 0 12 -4,-2.5 5,-2.6 2,-0.2 3,-0.5 0.926 114.8 47.2 -69.7 -43.7 47.4 67.6 -18.7 96 113 A A H ><5S+ 0 0 1 -4,-2.7 3,-1.5 -5,-0.2 -94,-0.3 0.898 111.6 52.3 -66.3 -35.4 44.2 69.7 -18.4 97 114 A N H 3<5S+ 0 0 76 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.733 105.8 55.1 -74.4 -16.7 44.3 70.1 -22.2 98 115 A A T 3<5S- 0 0 62 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.226 131.1 -93.2 -93.3 8.3 44.5 66.3 -22.5 99 116 A G T < 5S+ 0 0 15 -3,-1.5 -3,-0.2 1,-0.3 2,-0.2 0.449 80.9 133.1 102.2 1.0 41.4 65.9 -20.4 100 117 A K < - 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