==== 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 27-MAR-13 4JWQ . COMPND 2 MOLECULE: CALCIUM-DEPENDENT PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM BERGHEI; . AUTHOR A.K.WERNIMONT,P.LOPPNAU,Y.H.LIN,C.H.ARROWSMITH,C.BOUNTRA,A.M . 142 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 97 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 4.2 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 . 0 0.0 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 . 8 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 52.1 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+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 1 2 1 0 0 0 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 123 A K > 0 0 115 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -34.0 -5.6 9.4 8.1 2 124 A H H > + 0 0 139 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.915 360.0 49.8 -56.2 -46.8 -8.1 7.1 6.3 3 125 A L H > S+ 0 0 7 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.864 109.5 49.6 -62.2 -43.6 -5.3 4.7 5.1 4 126 A S H > S+ 0 0 23 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 112.0 52.0 -62.9 -37.2 -3.8 4.4 8.7 5 127 A K H X S+ 0 0 50 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.918 108.8 48.6 -60.7 -45.7 -7.4 3.7 9.8 6 128 A K H X S+ 0 0 83 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.921 113.5 46.8 -61.9 -44.4 -7.7 1.0 7.1 7 129 A L H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.833 108.7 54.9 -69.9 -33.3 -4.4 -0.6 8.2 8 130 A I H X S+ 0 0 21 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.942 109.2 49.3 -62.7 -43.5 -5.3 -0.4 11.9 9 131 A Y H X S+ 0 0 129 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.938 112.2 47.0 -59.3 -47.6 -8.5 -2.3 11.0 10 132 A C H X S+ 0 0 21 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.889 110.5 52.3 -63.4 -40.4 -6.5 -4.9 9.1 11 133 A A H X S+ 0 0 3 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.939 109.5 49.1 -59.6 -48.7 -4.0 -5.3 11.8 12 134 A F H X S+ 0 0 9 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.927 108.5 54.0 -56.7 -47.2 -6.7 -5.9 14.4 13 135 A R H < S+ 0 0 97 -4,-2.3 6,-0.2 2,-0.2 -1,-0.2 0.866 110.4 46.2 -57.8 -38.5 -8.4 -8.5 12.2 14 136 A V H < S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.931 114.1 47.0 -76.6 -41.9 -5.1 -10.5 11.9 15 137 A F H < S+ 0 0 3 -4,-2.6 2,-2.2 1,-0.2 -2,-0.2 0.827 97.0 74.8 -61.0 -36.3 -4.4 -10.3 15.6 16 138 A D S >< S+ 0 0 2 -4,-2.9 3,-1.8 -5,-0.2 -1,-0.2 -0.533 71.9 179.7 -74.7 77.3 -8.0 -11.3 16.4 17 139 A V T 3 S+ 0 0 85 -2,-2.2 -1,-0.2 1,-0.3 6,-0.1 0.843 73.5 39.0 -55.9 -44.8 -7.1 -14.9 15.4 18 140 A D T 3 S- 0 0 92 4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.353 105.5-124.9 -94.1 7.1 -10.5 -16.6 16.0 19 141 A N < + 0 0 96 -3,-1.8 -2,-0.1 -6,-0.2 4,-0.1 0.809 68.5 130.9 63.7 34.1 -12.5 -13.6 14.6 20 142 A D S S- 0 0 82 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.487 79.9-106.8 -96.8 -3.6 -14.7 -13.0 17.6 21 143 A G S S+ 0 0 32 1,-0.2 41,-0.6 -5,-0.1 2,-0.4 0.532 91.1 88.4 93.7 7.2 -14.0 -9.3 17.8 22 144 A E E -A 61 0A 35 39,-0.2 2,-0.6 40,-0.1 -2,-0.3 -0.987 66.0-140.9-137.6 136.9 -11.7 -9.4 20.9 23 145 A I E -A 60 0A 0 37,-2.6 37,-2.8 -2,-0.4 2,-0.1 -0.943 29.6-162.3 -96.9 122.2 -8.0 -10.0 21.3 24 146 A T > - 0 0 37 -2,-0.6 4,-3.0 35,-0.2 5,-0.2 -0.433 34.3 -98.8 -90.5 173.4 -7.4 -12.2 24.3 25 147 A T H > S+ 0 0 36 33,-0.4 4,-3.1 1,-0.2 5,-0.3 0.937 125.3 49.6 -52.7 -51.6 -4.3 -12.8 26.4 26 148 A A H > S+ 0 0 74 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.920 112.8 46.0 -61.6 -41.6 -3.7 -16.0 24.5 27 149 A E H > S+ 0 0 17 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.943 115.0 47.0 -68.2 -42.0 -4.1 -14.3 21.1 28 150 A L H X S+ 0 0 0 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.946 111.3 50.7 -66.5 -48.4 -1.9 -11.3 22.0 29 151 A A H X S+ 0 0 6 -4,-3.1 4,-1.9 -5,-0.2 -1,-0.2 0.914 109.8 52.4 -52.9 -44.5 0.8 -13.6 23.5 30 152 A H H X S+ 0 0 114 -4,-2.2 4,-0.5 -5,-0.3 -1,-0.2 0.917 112.5 43.6 -60.0 -43.3 0.8 -15.6 20.3 31 153 A I H >< S+ 0 0 21 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.910 115.2 48.3 -69.2 -39.6 1.3 -12.4 18.2 32 154 A L H 3< S+ 0 0 13 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.791 128.6 22.7 -69.3 -26.5 4.0 -11.0 20.4 33 155 A Y H 3< 0 0 57 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 -0.016 360.0 360.0-131.5 27.0 6.0 -14.2 20.6 34 156 A N << 0 0 148 -3,-0.5 -1,-0.2 -4,-0.5 3,-0.1 0.123 360.0 360.0 26.5 360.0 5.1 -16.4 17.5 35 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 36 162 A S 0 0 173 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 40.5 6.0 -22.4 23.2 37 163 A I - 0 0 64 -3,-0.1 2,-0.1 1,-0.1 -7,-0.0 -0.533 360.0 -96.9-116.3 171.8 6.4 -19.4 25.5 38 164 A T > - 0 0 77 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.376 20.7-115.1-104.6 166.6 6.4 -18.9 29.4 39 165 A Q H > S+ 0 0 125 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.879 117.6 57.9 -59.9 -41.4 4.2 -17.9 32.3 40 166 A K H > S+ 0 0 176 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.898 106.9 47.5 -55.3 -45.3 6.3 -14.9 32.8 41 167 A D H > S+ 0 0 38 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.888 110.3 52.8 -62.5 -41.6 5.5 -13.8 29.2 42 168 A V H X S+ 0 0 40 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.938 110.0 48.2 -62.2 -43.0 1.8 -14.5 29.8 43 169 A N H X S+ 0 0 67 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.847 108.3 53.0 -66.5 -36.3 1.8 -12.3 32.9 44 170 A Q H X S+ 0 0 100 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.892 110.2 49.4 -63.3 -40.7 3.6 -9.5 31.1 45 171 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.901 107.7 53.8 -63.0 -41.8 0.9 -9.7 28.4 46 172 A K H X S+ 0 0 71 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.893 109.1 49.2 -59.4 -41.6 -1.9 -9.6 31.0 47 173 A K H X S+ 0 0 73 -4,-1.8 4,-1.1 1,-0.2 -1,-0.2 0.892 109.1 52.1 -67.3 -40.9 -0.3 -6.4 32.4 48 174 A M H X S+ 0 0 30 -4,-1.9 4,-0.6 1,-0.2 3,-0.5 0.894 109.0 50.3 -58.4 -43.3 -0.1 -4.8 28.9 49 175 A I H >X S+ 0 0 3 -4,-2.4 3,-1.2 1,-0.2 4,-0.9 0.900 104.5 58.2 -63.2 -40.3 -3.8 -5.6 28.4 50 176 A Q H 3< S+ 0 0 150 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.747 97.6 61.5 -61.3 -28.7 -4.6 -4.0 31.7 51 177 A E H 3< S+ 0 0 75 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.698 120.5 23.9 -69.5 -21.7 -3.0 -0.7 30.6 52 178 A V H << S+ 0 0 2 -3,-1.2 2,-1.0 -4,-0.6 -2,-0.2 0.362 86.9 116.9-126.2 6.3 -5.5 -0.4 27.8 53 179 A D >< + 0 0 22 -4,-0.9 3,-0.6 1,-0.2 7,-0.1 -0.672 35.3 178.0 -83.6 102.3 -8.6 -2.4 28.9 54 180 A K T 3 S+ 0 0 106 -2,-1.0 -1,-0.2 1,-0.2 6,-0.1 0.763 78.7 38.6 -82.4 -29.0 -11.3 0.1 29.1 55 181 A N T 3 S- 0 0 85 4,-0.2 -1,-0.2 0, 0.0 -2,-0.1 0.143 103.9-125.2-106.6 14.7 -14.2 -2.1 30.1 56 182 A N S < S+ 0 0 135 -3,-0.6 -2,-0.1 1,-0.1 -6,-0.1 0.794 70.5 127.3 52.5 37.8 -12.1 -4.4 32.4 57 183 A D S S- 0 0 63 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.388 79.5-113.2-102.9 7.1 -12.9 -7.7 30.7 58 184 A G S S+ 0 0 33 1,-0.2 -33,-0.4 -9,-0.1 2,-0.2 0.588 87.0 92.6 70.5 14.5 -9.3 -8.7 30.3 59 185 A K S S- 0 0 79 -35,-0.1 2,-0.5 -10,-0.1 -2,-0.3 -0.804 71.1-125.8-132.0 165.8 -9.5 -8.5 26.4 60 186 A I E -A 23 0A 0 -37,-2.8 -37,-2.6 -2,-0.2 2,-0.1 -0.960 24.1-167.7-118.1 115.4 -8.9 -5.8 23.8 61 187 A D E > -A 22 0A 35 -2,-0.5 4,-2.7 -39,-0.2 5,-0.2 -0.340 41.7 -94.4 -93.7 177.0 -11.7 -5.0 21.3 62 188 A F H > S+ 0 0 68 -41,-0.6 4,-2.7 2,-0.2 5,-0.2 0.858 124.8 53.5 -63.5 -34.8 -11.2 -2.9 18.2 63 189 A Y H > S+ 0 0 129 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.974 111.9 44.3 -65.4 -47.4 -12.3 0.4 20.0 64 190 A E H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.885 112.5 53.0 -62.1 -40.9 -9.7 -0.2 22.7 65 191 A F H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.915 112.9 44.3 -60.5 -44.2 -7.1 -1.2 20.0 66 192 A C H X S+ 0 0 32 -4,-2.7 4,-1.6 2,-0.2 3,-0.2 0.948 111.2 52.6 -64.7 -50.4 -7.8 2.1 18.1 67 193 A E H < S+ 0 0 86 -4,-3.1 3,-0.4 1,-0.3 -2,-0.2 0.907 112.1 47.2 -53.0 -46.6 -7.8 4.2 21.3 68 194 A M H < S+ 0 0 9 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.843 115.4 45.6 -63.7 -34.2 -4.4 2.7 22.1 69 195 A M H < 0 0 23 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.669 360.0 360.0 -79.5 -18.6 -3.1 3.4 18.6 70 196 A K < 0 0 122 -4,-1.6 -3,-0.1 -3,-0.4 71,-0.0 0.155 360.0 360.0-112.8 360.0 -4.4 7.0 18.1 71 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 72 121 C D > 0 0 99 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -35.2 4.6 2.4 29.1 73 122 C R H > + 0 0 93 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.724 360.0 56.4 -64.9 -24.9 1.4 2.4 27.0 74 123 C K H > S+ 0 0 67 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.927 105.6 52.1 -66.2 -45.4 3.5 4.2 24.3 75 124 C H H > S+ 0 0 144 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.925 109.0 49.0 -55.9 -47.7 5.9 1.2 24.4 76 125 C L H X S+ 0 0 4 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.870 109.9 49.5 -62.3 -43.3 3.1 -1.3 24.0 77 126 C S H X S+ 0 0 19 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.924 111.4 52.2 -62.8 -37.7 1.6 0.5 21.0 78 127 C K H X S+ 0 0 101 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.914 108.7 49.4 -62.4 -45.5 5.1 0.6 19.6 79 128 C K H X S+ 0 0 70 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.932 113.0 47.0 -60.7 -42.8 5.5 -3.2 20.1 80 129 C L H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.854 108.4 54.6 -69.6 -33.6 2.1 -3.7 18.3 81 130 C I H X S+ 0 0 15 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.942 109.5 49.1 -63.1 -41.6 3.1 -1.4 15.5 82 131 C Y H X S+ 0 0 119 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.939 112.4 47.0 -59.6 -50.2 6.2 -3.5 15.0 83 132 C C H X S+ 0 0 12 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.885 110.6 52.4 -62.2 -40.6 4.2 -6.8 15.0 84 133 C A H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.946 109.9 48.5 -58.4 -49.3 1.6 -5.4 12.6 85 134 C F H X S+ 0 0 8 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.928 108.9 53.6 -54.7 -49.9 4.3 -4.4 10.1 86 135 C R H < S+ 0 0 93 -4,-2.3 6,-0.2 1,-0.2 -1,-0.2 0.859 109.8 47.6 -58.1 -36.3 6.0 -7.8 10.3 87 136 C V H < S+ 0 0 69 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.908 113.4 46.8 -75.7 -42.4 2.7 -9.5 9.5 88 137 C F H < S+ 0 0 4 -4,-2.4 2,-2.2 1,-0.2 -2,-0.2 0.825 97.2 73.7 -61.1 -37.7 2.0 -7.2 6.5 89 138 C D S >< S- 0 0 2 -4,-3.0 3,-1.8 -5,-0.2 -1,-0.2 -0.555 72.0-179.8 -75.2 77.4 5.6 -7.6 5.2 90 139 C V T 3 S+ 0 0 83 -2,-2.2 -1,-0.2 1,-0.3 6,-0.1 0.846 73.4 40.1 -56.1 -43.3 4.8 -11.2 4.1 91 140 C D T 3 S- 0 0 91 4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.325 105.4-125.0 -94.1 4.4 8.2 -12.1 2.6 92 141 C N < + 0 0 99 -3,-1.8 -2,-0.1 -6,-0.2 4,-0.1 0.763 68.5 131.1 64.9 31.8 10.2 -10.4 5.4 93 142 C D S S- 0 0 81 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.514 79.5-108.1 -93.8 -1.4 12.3 -8.2 3.3 94 143 C G S S+ 0 0 32 1,-0.2 40,-0.6 -5,-0.1 2,-0.4 0.582 90.3 89.1 91.6 8.5 11.5 -5.1 5.4 95 144 C E E -B 133 0B 38 38,-0.2 2,-0.6 39,-0.1 -2,-0.3 -1.000 67.8-138.3-137.2 138.4 9.3 -3.4 2.9 96 145 C I E -B 132 0B 0 36,-3.1 36,-2.7 -2,-0.4 2,-0.1 -0.906 30.9-163.9 -95.7 121.2 5.6 -3.6 2.2 97 146 C T > - 0 0 34 -2,-0.6 4,-3.0 34,-0.2 5,-0.2 -0.432 34.8 -98.6 -95.6 170.0 5.1 -3.7 -1.6 98 147 C T H > S+ 0 0 31 32,-0.3 4,-2.9 1,-0.2 5,-0.3 0.939 124.6 50.1 -52.7 -50.6 2.0 -3.1 -3.8 99 148 C A H > S+ 0 0 73 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.925 112.5 46.1 -60.1 -44.6 1.5 -6.8 -4.1 100 149 C E H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 114.2 47.0 -64.7 -42.6 1.7 -7.3 -0.3 101 150 C L H X S+ 0 0 0 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.953 111.7 50.8 -67.4 -44.2 -0.5 -4.4 0.6 102 151 C A H X S+ 0 0 10 -4,-2.9 4,-2.0 -5,-0.2 -1,-0.2 0.908 109.0 52.8 -55.1 -46.7 -3.2 -5.5 -2.0 103 152 C H H < S+ 0 0 125 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.912 112.7 43.2 -56.7 -45.7 -3.1 -9.0 -0.5 104 153 C I H < S+ 0 0 35 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.896 115.4 49.0 -69.6 -38.1 -3.7 -7.6 3.0 105 154 C L H < S+ 0 0 27 -4,-3.0 2,-0.5 1,-0.2 -2,-0.2 0.803 112.6 50.1 -71.4 -24.4 -6.4 -5.2 1.9 106 155 C Y < 0 0 87 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.0 -0.710 360.0 360.0-123.7 78.7 -8.3 -7.8 -0.2 107 156 C N 0 0 133 -2,-0.5 -1,-0.2 -3,-0.3 -2,-0.0 0.316 360.0 360.0 21.3 360.0 -9.0 -11.1 1.8 108 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 109 163 C I 0 0 95 0, 0.0 2,-0.2 0, 0.0 -6,-0.0 0.000 360.0 360.0 360.0 147.2 -7.0 -7.5 -7.5 110 164 C T > - 0 0 83 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.479 360.0-102.4 -75.4 166.3 -8.3 -5.8 -10.6 111 165 C Q H > S+ 0 0 123 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.884 125.7 57.3 -58.8 -41.9 -6.0 -3.2 -12.1 112 166 C K H > S+ 0 0 145 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.919 107.6 46.9 -54.4 -46.3 -8.3 -0.6 -10.6 113 167 C D H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.892 110.8 52.2 -61.8 -40.4 -7.6 -2.1 -7.1 114 168 C V H X S+ 0 0 36 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.938 110.0 48.0 -62.3 -45.5 -3.9 -2.3 -7.8 115 169 C N H X S+ 0 0 65 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.826 108.4 54.8 -65.8 -32.9 -3.8 1.4 -8.8 116 170 C Q H X S+ 0 0 84 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.909 110.4 46.9 -63.7 -43.5 -5.9 2.3 -5.6 117 171 C V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.903 109.9 52.4 -62.3 -42.9 -3.2 0.6 -3.5 118 172 C K H X S+ 0 0 99 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.885 108.6 51.4 -60.9 -39.6 -0.4 2.3 -5.4 119 173 C K H X S+ 0 0 128 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.888 108.9 51.3 -65.1 -41.2 -2.1 5.7 -4.7 120 174 C M H X S+ 0 0 33 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.927 109.9 49.1 -63.0 -40.9 -2.3 4.7 -0.9 121 175 C I H >X S+ 0 0 3 -4,-2.6 4,-1.3 1,-0.2 3,-1.1 0.903 105.7 57.9 -63.4 -39.8 1.4 3.9 -0.9 122 176 C Q H >< S+ 0 0 131 -4,-1.9 3,-0.6 1,-0.2 -1,-0.2 0.905 97.6 61.7 -55.8 -42.6 2.2 7.2 -2.6 123 177 C E H 3< S+ 0 0 134 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.764 119.8 24.8 -59.8 -24.7 0.5 9.2 0.2 124 178 C V H << S+ 0 0 30 -3,-1.1 2,-0.3 -4,-0.7 -1,-0.2 0.409 87.2 117.1-125.1 6.1 3.0 7.8 2.7 125 179 C D << + 0 0 30 -4,-1.3 7,-0.1 -3,-0.6 -4,-0.0 -0.604 33.6 176.3 -76.4 123.3 6.1 6.9 0.6 126 180 C K S S+ 0 0 121 -2,-0.3 -1,-0.2 1,-0.1 6,-0.1 0.624 76.8 42.5-102.4 -24.9 8.9 9.1 1.9 127 181 C N S S- 0 0 83 4,-0.3 -2,-0.1 0, 0.0 -1,-0.1 0.150 104.6-122.6-109.0 17.8 11.9 7.9 -0.1 128 182 C N S S+ 0 0 153 1,-0.1 -6,-0.1 -6,-0.1 -3,-0.0 0.810 74.3 122.9 52.7 40.1 9.9 7.6 -3.4 129 183 C D S S- 0 0 62 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.343 79.6-113.5-109.4 5.0 10.5 3.9 -4.0 130 184 C G S S+ 0 0 35 1,-0.3 -32,-0.3 -9,-0.1 2,-0.3 0.634 86.2 91.9 74.3 14.2 6.9 2.7 -4.2 131 185 C K S S- 0 0 77 -34,-0.1 2,-0.5 -10,-0.1 -2,-0.3 -0.848 71.7-125.4-131.9 164.7 7.1 0.6 -1.0 132 186 C I E -B 96 0B 0 -36,-2.7 -36,-3.1 -2,-0.3 2,-0.1 -0.949 24.2-167.0-115.1 119.1 6.5 1.2 2.7 133 187 C D E > -B 95 0B 34 -2,-0.5 4,-2.7 -38,-0.2 5,-0.2 -0.339 40.5 -95.4 -94.7 177.8 9.3 0.5 5.1 134 188 C F H > S+ 0 0 66 -40,-0.6 4,-2.8 2,-0.2 5,-0.2 0.875 124.5 53.7 -64.1 -35.9 8.9 0.3 8.9 135 189 C Y H > S+ 0 0 133 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.964 112.3 45.2 -63.8 -44.3 9.9 3.9 9.4 136 190 C E H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.900 111.6 52.7 -67.4 -38.0 7.2 5.0 6.9 137 191 C F H X S+ 0 0 3 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.925 112.3 45.1 -62.6 -43.6 4.7 2.7 8.5 138 192 C C H >< S+ 0 0 12 -4,-2.8 3,-0.8 2,-0.2 4,-0.4 0.959 111.4 52.0 -64.4 -49.5 5.4 4.2 11.9 139 193 C E H >< S+ 0 0 62 -4,-3.2 3,-1.6 1,-0.3 -2,-0.2 0.896 106.7 54.6 -51.9 -46.2 5.3 7.8 10.6 140 194 C M H 3< S+ 0 0 26 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.806 100.9 60.0 -59.5 -30.9 2.0 7.2 9.0 141 195 C M T << S+ 0 0 28 -4,-1.1 2,-0.3 -3,-0.8 -1,-0.3 0.566 105.8 56.9 -73.9 -6.5 0.6 6.0 12.4 142 196 C K S < S- 0 0 102 -3,-1.6 -72,-0.1 -4,-0.4 -138,-0.0 -0.901 87.9 -92.4-133.9 156.6 1.3 9.4 14.0 143 197 C L - 0 0 130 -2,-0.3 2,-0.9 1,-0.1 -2,-0.1 -0.161 37.6-112.7 -63.1 152.3 0.5 13.1 13.7 144 198 C K 0 0 108 -4,-0.1 -1,-0.1 0, 0.0 -4,-0.0 -0.780 360.0 360.0 -91.3 107.4 2.7 15.6 11.7 145 199 C Y 0 0 272 -2,-0.9 0, 0.0 0, 0.0 0, 0.0 -0.397 360.0 360.0 -90.6 360.0 4.2 18.0 14.3