==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-JUL-03 1Q3T . COMPND 2 MOLECULE: CYTIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR L.YU,J.MACK,P.J.HAJDUK,S.J.KAKAVAS,A.Y.SAIKI,C.G.LERNER, . 223 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.5 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 41.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 0 0 0 0 0 0 1 1 1 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 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 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 14 A M 0 0 135 0, 0.0 2,-2.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -37.0 -128.6 21.7 7.5 2 15 A K - 0 0 195 121,-0.0 2,-0.2 122,-0.0 0, 0.0 -0.392 360.0 -39.8 65.4 -78.7 -126.3 18.9 6.1 3 16 A T + 0 0 61 -2,-2.4 2,-0.3 2,-0.0 26,-0.0 -0.850 57.9 177.5-178.7 141.8 -129.1 16.4 5.5 4 17 A I - 0 0 16 -2,-0.2 121,-0.7 119,-0.1 2,-0.1 -0.995 27.3-114.7-154.1 148.5 -132.3 15.1 7.1 5 18 A Q E -a 125 0A 38 -2,-0.3 137,-2.0 119,-0.3 2,-0.4 -0.457 17.0-153.7 -82.4 156.1 -135.1 12.6 6.4 6 19 A I E -ab 126 142A 2 119,-2.9 121,-2.5 135,-0.1 2,-0.3 -0.837 16.6-179.2-134.3 94.9 -138.7 13.5 5.9 7 20 A A E -ab 127 143A 0 135,-2.4 137,-2.6 -2,-0.4 2,-0.4 -0.751 5.1-169.0 -98.7 143.1 -141.2 10.8 6.7 8 21 A I E +ab 128 144A 5 119,-1.1 121,-1.8 -2,-0.3 137,-0.2 -0.995 8.4 173.5-134.0 130.5 -145.0 11.1 6.3 9 22 A D E + b 0 145A 1 135,-2.7 137,-1.6 -2,-0.4 121,-0.1 -0.672 11.0 130.7-125.0-179.9 -147.7 8.8 7.6 10 23 A G - 0 0 4 -2,-0.2 137,-0.2 135,-0.2 122,-0.1 -0.750 66.2 -80.4 150.0 163.7 -151.5 8.7 7.8 11 24 A P S S- 0 0 60 0, 0.0 136,-0.1 0, 0.0 -1,-0.1 0.790 116.1 -30.3 -61.3 -28.3 -154.6 6.6 7.2 12 25 A A S S- 0 0 29 134,-0.5 4,-0.2 -3,-0.1 135,-0.1 0.325 77.5-143.4-155.8 -46.2 -154.4 7.6 3.5 13 26 A S - 0 0 15 133,-0.3 3,-0.5 1,-0.1 4,-0.2 0.853 3.5-151.8 67.5 108.1 -152.9 11.0 3.2 14 27 A S S S+ 0 0 41 1,-0.2 -1,-0.1 189,-0.2 133,-0.0 -0.021 93.3 30.6 -98.1 29.1 -154.4 13.2 0.4 15 28 A G S > S+ 0 0 5 -3,-0.1 4,-1.1 131,-0.1 5,-0.2 0.158 77.8 113.0-173.5 33.5 -151.2 15.1 -0.1 16 29 A K H > S+ 0 0 75 -3,-0.5 4,-2.3 -4,-0.2 5,-0.3 0.896 82.9 45.3 -80.5 -44.1 -148.2 12.9 0.7 17 30 A S H > S+ 0 0 46 -4,-0.2 4,-2.1 2,-0.2 5,-0.2 0.969 118.4 41.0 -63.8 -56.0 -146.8 12.7 -2.9 18 31 A T H > S+ 0 0 61 2,-0.2 4,-3.3 3,-0.2 5,-0.3 0.947 120.1 44.4 -57.9 -52.8 -147.2 16.4 -3.7 19 32 A V H X S+ 0 0 5 -4,-1.1 4,-2.8 1,-0.2 5,-0.2 0.975 116.0 44.5 -56.8 -61.1 -146.0 17.5 -0.3 20 33 A A H X S+ 0 0 1 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.816 117.4 49.5 -54.6 -31.9 -143.0 15.1 -0.0 21 34 A K H X S+ 0 0 108 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.976 110.6 45.3 -72.1 -58.1 -142.2 16.0 -3.6 22 35 A I H X S+ 0 0 58 -4,-3.3 4,-1.2 1,-0.2 -2,-0.2 0.881 112.7 54.6 -52.7 -41.9 -142.3 19.8 -3.4 23 36 A I H >X S+ 0 0 1 -4,-2.8 4,-2.7 -5,-0.3 3,-1.0 0.968 112.1 40.1 -57.5 -58.1 -140.3 19.6 -0.2 24 37 A A H 3X S+ 0 0 3 -4,-1.7 4,-1.8 1,-0.3 -1,-0.2 0.797 108.1 65.0 -62.7 -28.9 -137.4 17.6 -1.7 25 38 A K H 3< S+ 0 0 162 -4,-2.4 -1,-0.3 3,-0.2 -2,-0.2 0.820 114.5 30.4 -63.6 -31.1 -137.7 19.7 -4.8 26 39 A D H << S+ 0 0 112 -4,-1.2 -2,-0.2 -3,-1.0 -3,-0.1 0.901 129.2 35.7 -92.2 -55.1 -136.6 22.7 -2.8 27 40 A F H < S- 0 0 58 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.866 105.2-124.1 -68.0 -37.2 -134.4 21.2 -0.1 28 41 A G < + 0 0 59 -4,-1.8 2,-0.2 -5,-0.4 -3,-0.2 0.761 51.0 159.0 96.7 30.8 -133.0 18.6 -2.5 29 42 A F - 0 0 14 -5,-0.2 2,-0.4 -6,-0.1 96,-0.4 -0.577 47.5-103.6 -87.4 150.1 -133.8 15.5 -0.5 30 43 A T E -c 125 0A 71 94,-2.5 96,-1.2 -2,-0.2 2,-0.3 -0.592 34.7-134.9 -75.4 122.6 -134.1 12.0 -2.1 31 44 A Y E -c 126 0A 30 -2,-0.4 2,-0.4 94,-0.2 96,-0.2 -0.626 26.6-179.8 -81.8 133.1 -137.7 11.0 -2.6 32 45 A L E -c 127 0A 0 94,-3.0 96,-1.5 -2,-0.3 2,-0.5 -0.998 13.4-158.7-136.2 137.0 -138.6 7.4 -1.6 33 46 A D E >> -c 128 0A 31 -2,-0.4 4,-1.8 94,-0.2 3,-0.7 -0.963 21.7-137.2-119.4 127.4 -141.9 5.6 -1.7 34 47 A T H 3> S+ 0 0 18 94,-1.8 4,-1.7 -2,-0.5 5,-0.2 0.798 106.4 61.3 -48.1 -30.2 -142.7 2.5 0.4 35 48 A G H 3> S+ 0 0 32 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.949 101.4 48.1 -63.8 -50.3 -144.2 1.1 -2.8 36 49 A A H <> S+ 0 0 2 -3,-0.7 4,-2.6 1,-0.2 5,-0.2 0.886 107.4 58.0 -57.8 -40.3 -141.0 1.2 -4.8 37 50 A M H X S+ 0 0 3 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.932 110.9 41.4 -55.6 -47.8 -139.2 -0.5 -2.0 38 51 A Y H X S+ 0 0 26 -4,-1.7 4,-3.2 1,-0.2 5,-0.3 0.820 110.1 60.8 -69.4 -31.5 -141.6 -3.4 -2.2 39 52 A R H X S+ 0 0 45 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.943 105.2 45.7 -60.8 -50.0 -141.5 -3.3 -6.0 40 53 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.890 115.8 47.7 -61.1 -40.2 -137.7 -3.9 -6.1 41 54 A A H X S+ 0 0 0 -4,-1.5 4,-1.5 -5,-0.2 -2,-0.2 0.953 116.2 41.7 -66.1 -51.3 -138.1 -6.8 -3.6 42 55 A T H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 5,-0.3 0.865 108.1 63.6 -64.4 -36.5 -141.0 -8.4 -5.3 43 56 A Y H X S+ 0 0 65 -4,-3.0 4,-2.0 -5,-0.3 -1,-0.2 0.946 104.1 45.0 -52.2 -54.3 -139.3 -7.8 -8.7 44 57 A M H X S+ 0 0 10 -4,-1.7 4,-2.6 1,-0.2 6,-0.3 0.876 106.8 62.9 -58.2 -38.6 -136.4 -10.1 -7.8 45 58 A A H <>S+ 0 0 0 -4,-1.5 5,-3.2 1,-0.2 3,-0.2 0.949 110.1 36.2 -51.1 -57.2 -138.9 -12.6 -6.4 46 59 A L H ><5S+ 0 0 88 -4,-2.1 3,-0.6 3,-0.2 -1,-0.2 0.797 113.3 61.4 -67.8 -29.0 -140.5 -13.2 -9.8 47 60 A K H 3<5S+ 0 0 119 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.882 121.9 21.2 -65.3 -39.6 -137.1 -12.8 -11.5 48 61 A N T 3<5S- 0 0 86 -4,-2.6 -1,-0.2 -3,-0.2 -2,-0.2 -0.021 109.0-112.9-118.9 28.9 -135.8 -15.8 -9.6 49 62 A Q T < 5 + 0 0 183 -3,-0.6 2,-1.3 1,-0.2 -3,-0.2 0.845 56.9 162.3 41.3 45.4 -139.1 -17.5 -8.7 50 63 A L < - 0 0 19 -5,-3.2 -1,-0.2 -6,-0.3 -4,-0.1 -0.409 21.1-170.3 -90.3 58.9 -138.4 -16.8 -5.1 51 64 A G > - 0 0 29 -2,-1.3 3,-3.2 -6,-0.2 7,-0.2 0.057 42.0 -94.5 -46.2 159.8 -142.1 -17.3 -4.1 52 65 A V T 3 S+ 0 0 57 1,-0.3 3,-0.5 2,-0.1 -1,-0.1 0.761 121.8 76.0 -49.3 -27.1 -143.2 -16.3 -0.6 53 66 A E T 3 S+ 0 0 196 1,-0.3 2,-0.6 2,-0.1 -1,-0.3 0.721 86.8 63.2 -59.3 -20.7 -142.6 -20.0 0.3 54 67 A E <> + 0 0 92 -3,-3.2 4,-2.6 1,-0.2 5,-0.3 -0.442 60.4 141.4-103.6 58.0 -138.8 -19.1 0.3 55 68 A V H > S+ 0 0 28 -2,-0.6 4,-2.2 -3,-0.5 -1,-0.2 0.913 70.1 51.8 -63.3 -45.7 -138.9 -16.6 3.2 56 69 A E H > S+ 0 0 158 -3,-0.3 4,-2.0 2,-0.2 5,-0.2 0.962 118.6 34.6 -56.5 -57.6 -135.5 -17.8 4.6 57 70 A A H > S+ 0 0 40 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.959 120.4 47.9 -63.6 -53.8 -133.6 -17.5 1.3 58 71 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 -1,-0.2 0.807 109.9 57.4 -57.9 -30.5 -135.5 -14.5 -0.0 59 72 A L H X S+ 0 0 28 -4,-2.2 4,-1.5 -5,-0.3 -2,-0.2 0.984 110.1 38.8 -65.0 -59.9 -135.0 -12.9 3.4 60 73 A A H X S+ 0 0 68 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.827 120.5 49.6 -60.2 -32.3 -131.2 -13.1 3.5 61 74 A L H X S+ 0 0 46 -4,-2.3 4,-2.3 -5,-0.2 3,-0.5 0.934 101.8 58.8 -72.8 -48.2 -131.2 -12.2 -0.2 62 75 A L H < S+ 0 0 1 -4,-3.1 5,-0.3 1,-0.3 -2,-0.2 0.858 111.0 44.6 -49.5 -37.5 -133.5 -9.2 0.1 63 76 A D H < S+ 0 0 57 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.795 109.5 56.2 -76.9 -29.6 -130.9 -7.7 2.4 64 77 A Q H < S+ 0 0 147 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.790 85.3 94.8 -71.7 -29.5 -128.1 -8.8 0.1 65 78 A H S < S- 0 0 19 -4,-2.3 2,-2.8 1,-0.1 -24,-0.0 -0.528 76.7-139.3 -68.3 112.1 -129.6 -6.8 -2.8 66 79 A P - 0 0 86 0, 0.0 17,-0.5 0, 0.0 -1,-0.1 -0.391 35.8-178.4 -71.7 70.8 -128.0 -3.4 -2.9 67 80 A I + 0 0 10 -2,-2.8 2,-0.3 -5,-0.3 14,-0.2 -0.394 10.7 148.3 -74.1 150.7 -131.2 -1.6 -3.6 68 81 A S E -E 80 0B 58 12,-2.9 12,-2.9 -2,-0.1 2,-0.2 -0.961 34.5-121.7-173.3 160.6 -131.4 2.1 -4.1 69 82 A F E -E 79 0B 23 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.666 22.5-178.9-111.3 167.9 -133.3 4.9 -6.0 70 83 A G E -E 78 0B 25 8,-1.4 8,-2.9 -2,-0.2 2,-0.6 -0.949 31.5-110.6-166.4 144.1 -132.2 7.6 -8.4 71 84 A R E -E 77 0B 185 -2,-0.3 6,-0.3 6,-0.2 4,-0.1 -0.693 36.9-131.0 -82.9 117.9 -133.6 10.5 -10.4 72 85 A S E >> -E 76 0B 30 4,-2.3 3,-2.3 -2,-0.6 4,-0.8 -0.368 23.2-111.3 -67.2 144.6 -133.6 9.7 -14.1 73 86 A E T 34 S+ 0 0 196 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.767 121.6 56.3 -45.7 -29.3 -132.2 12.4 -16.4 74 87 A T T 34 S- 0 0 126 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 -0.034 131.0 -94.3 -95.3 30.8 -135.8 12.9 -17.6 75 88 A G T <4 S+ 0 0 58 -3,-2.3 2,-0.4 1,-0.2 -2,-0.2 0.949 83.1 136.9 58.1 52.3 -137.1 13.5 -14.1 76 89 A D E < -E 72 0B 83 -4,-0.8 -4,-2.3 -6,-0.0 2,-0.8 -0.922 53.9-134.9-135.7 110.2 -138.0 9.9 -13.5 77 90 A Q E -E 71 0B 49 -2,-0.4 -6,-0.2 -6,-0.3 2,-0.2 -0.471 30.4-163.3 -65.1 105.5 -137.3 8.2 -10.2 78 91 A L E -E 70 0B 20 -8,-2.9 -8,-1.4 -2,-0.8 2,-0.6 -0.612 15.5-125.0 -91.3 152.9 -135.9 4.8 -11.2 79 92 A V E -EF 69 86B 1 7,-1.1 7,-3.3 -2,-0.2 2,-0.6 -0.861 21.9-161.3-101.3 123.8 -135.7 1.8 -9.0 80 93 A F E +EF 68 85B 54 -12,-2.9 -12,-2.9 -2,-0.6 2,-0.4 -0.917 19.9 158.3-110.0 119.5 -132.2 0.2 -8.7 81 94 A V E > + F 0 84B 0 3,-1.6 3,-0.7 -2,-0.6 -14,-0.2 -0.994 66.7 4.6-142.0 131.6 -131.9 -3.3 -7.4 82 95 A G T 3 S- 0 0 29 -2,-0.4 -15,-0.1 1,-0.2 -1,-0.1 0.758 129.2 -61.1 69.3 24.0 -129.1 -5.8 -7.8 83 96 A D T 3 S+ 0 0 154 -17,-0.5 2,-0.5 1,-0.2 -1,-0.2 0.735 112.8 118.2 73.9 24.0 -127.0 -3.2 -9.7 84 97 A V E < -F 81 0B 73 -3,-0.7 -3,-1.6 2,-0.1 2,-0.8 -0.948 62.3-138.7-127.9 113.4 -129.7 -2.9 -12.4 85 98 A D E +F 80 0B 103 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.559 34.3 170.4 -70.5 108.5 -131.5 0.4 -12.9 86 99 A I E +F 79 0B 9 -7,-3.3 -7,-1.1 -2,-0.8 -2,-0.1 -0.961 20.5 146.5-129.1 116.5 -135.1 -0.7 -13.5 87 100 A T S S+ 0 0 39 -2,-0.5 -1,-0.1 -9,-0.2 -7,-0.1 0.629 78.6 44.5-116.1 -27.5 -138.0 1.7 -13.7 88 101 A H S S+ 0 0 156 1,-0.1 -2,-0.1 -9,-0.1 -10,-0.0 0.934 106.7 55.7 -83.9 -53.3 -140.3 0.0 -16.2 89 102 A P S S+ 0 0 59 0, 0.0 2,-2.2 0, 0.0 -1,-0.1 0.782 91.6 80.0 -49.9 -28.7 -140.2 -3.6 -15.0 90 103 A I S S+ 0 0 18 -11,-0.1 -50,-0.1 4,-0.0 -51,-0.1 -0.372 74.1 174.7 -80.1 60.7 -141.3 -2.2 -11.6 91 104 A R - 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