remark This protocol allows computer to select dimer noes REMARKS very slow cooling with increase of vdw evaluate ($seed=849302) set seed $seed end !evaluate ($kbbang = 500.0) !evaluate ($kbbimp = 500.0) !---------------------------------------------------------------------- ! read in the PSF file and initial structure structure PSF 3 !NTITLE REMARKS FILENAME="/tm/net/octave1/clore/SRY/make_dna/sry_dna.psf" REMARKS sry dna sequence REMARKS DATE:13-Oct-00 13:16:50 created by user: clore 886 !NATOM 1 101 CYT H5T XHO 0.250000 1.00800 0 2 101 CYT O5' XOH -0.400000 15.9994 0 3 101 CYT C5' XC2 0.800000E-01 12.0110 0 4 101 CYT H5' XH 0.350000E-01 1.00800 0 5 101 CYT H5'' XH 0.350000E-01 1.00800 0 6 101 CYT C4' XCH 0.650000E-01 12.0110 0 7 101 CYT H4' XH 0.350000E-01 1.00800 0 8 101 CYT O4' XOS -0.300000 15.9994 0 9 101 CYT C1' XCH 0.165000 12.0110 0 10 101 CYT H1' XH 0.350000E-01 1.00800 0 11 101 CYT N1 XNS -0.190000 14.0067 0 12 101 CYT C6 XCF 0.155000 12.0110 0 13 101 CYT H6 XH 0.350000E-01 1.00800 0 14 101 CYT C2 XC 0.300000 12.0110 0 15 101 CYT O2 XO -0.300000 15.9994 0 16 101 CYT N3 XNC -0.280000 14.0067 0 17 101 CYT C4 XCA 0.280000 12.0110 0 18 101 CYT N4 XN2 -0.420000 14.0067 0 19 101 CYT HN' XH2 0.210000 1.00800 0 20 101 CYT HN'' XH2 0.210000 1.00800 0 21 101 CYT C5 XCF -0.350000E-01 12.0110 0 22 101 CYT H5 XH 0.350000E-01 1.00800 0 23 101 CYT C2' YC2 -0.700000E-01 12.0110 0 24 101 CYT H2' YH 0.350000E-01 1.00800 0 25 101 CYT H2'' YH 0.350000E-01 1.00800 0 26 101 CYT C3' XCH -0.350000E-01 12.0110 0 27 101 CYT H3' XH 0.350000E-01 1.00800 0 28 101 CYT O3' XOS -0.360000 15.9994 0 29 102 CYT P XP 1.20000 30.9740 0 30 102 CYT O1P XO2 -0.400000 15.9994 0 31 102 CYT O2P XO2 -0.400000 15.9994 0 32 102 CYT O5' XOS -0.360000 15.9994 0 33 102 CYT C5' XC2 -0.700000E-01 12.0110 0 34 102 CYT H5' XH 0.350000E-01 1.00800 0 35 102 CYT H5'' XH 0.350000E-01 1.00800 0 36 102 CYT C4' XCH 0.650000E-01 12.0110 0 37 102 CYT H4' XH 0.350000E-01 1.00800 0 38 102 CYT O4' XOS -0.300000 15.9994 0 39 102 CYT C1' XCH 0.165000 12.0110 0 40 102 CYT H1' XH 0.350000E-01 1.00800 0 41 102 CYT N1 XNS -0.190000 14.0067 0 42 102 CYT C6 XCF 0.155000 12.0110 0 43 102 CYT H6 XH 0.350000E-01 1.00800 0 44 102 CYT C2 XC 0.300000 12.0110 0 45 102 CYT O2 XO -0.300000 15.9994 0 46 102 CYT N3 XNC -0.280000 14.0067 0 47 102 CYT C4 XCA 0.280000 12.0110 0 48 102 CYT N4 XN2 -0.420000 14.0067 0 49 102 CYT HN' XH2 0.210000 1.00800 0 50 102 CYT HN'' XH2 0.210000 1.00800 0 51 102 CYT C5 XCF -0.350000E-01 12.0110 0 52 102 CYT H5 XH 0.350000E-01 1.00800 0 53 102 CYT C2' YC2 -0.700000E-01 12.0110 0 54 102 CYT H2' YH 0.350000E-01 1.00800 0 55 102 CYT H2'' YH 0.350000E-01 1.00800 0 56 102 CYT C3' XCH -0.350000E-01 12.0110 0 57 102 CYT H3' XH 0.350000E-01 1.00800 0 58 102 CYT O3' XOS -0.360000 15.9994 0 59 103 THY P XP 1.20000 30.9740 0 60 103 THY O1P XO2 -0.400000 15.9994 0 61 103 THY O2P XO2 -0.400000 15.9994 0 62 103 THY O5' XOS -0.360000 15.9994 0 63 103 THY C5' XC2 -0.700000E-01 12.0110 0 64 103 THY H5' XH 0.350000E-01 1.00800 0 65 103 THY H5'' XH 0.350000E-01 1.00800 0 66 103 THY C4' XCH 0.650000E-01 12.0110 0 67 103 THY H4' XH 0.350000E-01 1.00800 0 68 103 THY O4' XOS -0.300000 15.9994 0 69 103 THY C1' XCH 0.165000 12.0110 0 70 103 THY H1' XH 0.350000E-01 1.00800 0 71 103 THY N1 XNS -0.190000 14.0067 0 72 103 THY C6 XCF 0.155000 12.0110 0 73 103 THY H6 XH 0.350000E-01 1.00800 0 74 103 THY C2 XC 0.350000 12.0110 0 75 103 THY O2 XO -0.350000 15.9994 0 76 103 THY N3 XNA -0.260000 14.0067 0 77 103 THY H3 XH 0.260000 1.00800 0 78 103 THY C4 XC 0.300000 12.0110 0 79 103 THY O4 XO -0.300000 15.9994 0 80 103 THY C5 XCS -0.350000E-01 12.0110 0 81 103 THY CM XC3 -0.700000E-01 12.0110 0 82 103 THY H51 XH 0.350000E-01 1.00800 0 83 103 THY H52 XH 0.350000E-01 1.00800 0 84 103 THY H53 XH 0.350000E-01 1.00800 0 85 103 THY C2' YC2 -0.700000E-01 12.0110 0 86 103 THY H2' YH 0.350000E-01 1.00800 0 87 103 THY H2'' YH 0.350000E-01 1.00800 0 88 103 THY C3' XCH -0.350000E-01 12.0110 0 89 103 THY H3' XH 0.350000E-01 1.00800 0 90 103 THY O3' XOS -0.360000 15.9994 0 91 104 GUA P XP 1.20000 30.9740 0 92 104 GUA O1P XO2 -0.400000 15.9994 0 93 104 GUA O2P XO2 -0.400000 15.9994 0 94 104 GUA O5' XOS -0.360000 15.9994 0 95 104 GUA C5' XC2 -0.700000E-01 12.0110 0 96 104 GUA H5' XH 0.350000E-01 1.00800 0 97 104 GUA H5'' XH 0.350000E-01 1.00800 0 98 104 GUA C4' XCH 0.650000E-01 12.0110 0 99 104 GUA H4' XH 0.350000E-01 1.00800 0 100 104 GUA O4' XOS -0.300000 15.9994 0 101 104 GUA C1' XCH 0.165000 12.0110 0 102 104 GUA H1' XH 0.350000E-01 1.00800 0 103 104 GUA N9 XNS -0.190000 14.0067 0 104 104 GUA C4 XCB 0.190000 12.0110 0 105 104 GUA N3 XNC -0.500000 14.0067 0 106 104 GUA C2 XCA 0.500000 12.0110 0 107 104 GUA N2 XN2 -0.420000 14.0067 0 108 104 GUA HN' XH2 0.210000 1.00800 0 109 104 GUA HN'' XH2 0.210000 1.00800 0 110 104 GUA N1 XNA -0.260000 14.0067 0 111 104 GUA H1 XH 0.260000 1.00800 0 112 104 GUA C6 XC 0.300000 12.0110 0 113 104 GUA O6 XO -0.300000 15.9994 0 114 104 GUA C5 XCB 0.200000E-01 12.0110 0 115 104 GUA N7 XNB -0.250000 14.0067 0 116 104 GUA C8 XCE 0.195000 12.0110 0 117 104 GUA H8 XH 0.350000E-01 1.00800 0 118 104 GUA C2' YC2 -0.700000E-01 12.0110 0 119 104 GUA H2' YH 0.350000E-01 1.00800 0 120 104 GUA H2'' YH 0.350000E-01 1.00800 0 121 104 GUA C3' XCH -0.350000E-01 12.0110 0 122 104 GUA H3' XH 0.350000E-01 1.00800 0 123 104 GUA O3' XOS -0.360000 15.9994 0 124 105 CYT P XP 1.20000 30.9740 0 125 105 CYT O1P XO2 -0.400000 15.9994 0 126 105 CYT O2P XO2 -0.400000 15.9994 0 127 105 CYT O5' XOS -0.360000 15.9994 0 128 105 CYT C5' XC2 -0.700000E-01 12.0110 0 129 105 CYT H5' XH 0.350000E-01 1.00800 0 130 105 CYT H5'' XH 0.350000E-01 1.00800 0 131 105 CYT C4' XCH 0.650000E-01 12.0110 0 132 105 CYT H4' XH 0.350000E-01 1.00800 0 133 105 CYT O4' XOS -0.300000 15.9994 0 134 105 CYT C1' XCH 0.165000 12.0110 0 135 105 CYT H1' XH 0.350000E-01 1.00800 0 136 105 CYT N1 XNS -0.190000 14.0067 0 137 105 CYT C6 XCF 0.155000 12.0110 0 138 105 CYT H6 XH 0.350000E-01 1.00800 0 139 105 CYT C2 XC 0.300000 12.0110 0 140 105 CYT O2 XO -0.300000 15.9994 0 141 105 CYT N3 XNC -0.280000 14.0067 0 142 105 CYT C4 XCA 0.280000 12.0110 0 143 105 CYT N4 XN2 -0.420000 14.0067 0 144 105 CYT HN' XH2 0.210000 1.00800 0 145 105 CYT HN'' XH2 0.210000 1.00800 0 146 105 CYT C5 XCF -0.350000E-01 12.0110 0 147 105 CYT H5 XH 0.350000E-01 1.00800 0 148 105 CYT C2' YC2 -0.700000E-01 12.0110 0 149 105 CYT H2' YH 0.350000E-01 1.00800 0 150 105 CYT H2'' YH 0.350000E-01 1.00800 0 151 105 CYT C3' XCH -0.350000E-01 12.0110 0 152 105 CYT H3' XH 0.350000E-01 1.00800 0 153 105 CYT O3' XOS -0.360000 15.9994 0 154 106 ADE P XP 1.20000 30.9740 0 155 106 ADE O1P XO2 -0.400000 15.9994 0 156 106 ADE O2P XO2 -0.400000 15.9994 0 157 106 ADE O5' XOS -0.360000 15.9994 0 158 106 ADE C5' XC2 -0.700000E-01 12.0110 0 159 106 ADE H5' XH 0.350000E-01 1.00800 0 160 106 ADE H5'' XH 0.350000E-01 1.00800 0 161 106 ADE C4' XCH 0.650000E-01 12.0110 0 162 106 ADE H4' XH 0.350000E-01 1.00800 0 163 106 ADE O4' XOS -0.300000 15.9994 0 164 106 ADE C1' XCH 0.165000 12.0110 0 165 106 ADE H1' XH 0.350000E-01 1.00800 0 166 106 ADE N9 XNS -0.190000 14.0067 0 167 106 ADE C4 XCB 0.190000 12.0110 0 168 106 ADE N3 XNC -0.260000 14.0067 0 169 106 ADE C2 XCE 0.225000 12.0110 0 170 106 ADE H2 XH 0.350000E-01 1.00800 0 171 106 ADE N1 XNC -0.280000 14.0067 0 172 106 ADE C6 XCA 0.280000 12.0110 0 173 106 ADE N6 XN2 -0.420000 14.0067 0 174 106 ADE HN' XH2 0.210000 1.00800 0 175 106 ADE HN'' XH2 0.210000 1.00800 0 176 106 ADE C5 XCB 0.200000E-01 12.0110 0 177 106 ADE N7 XNB -0.250000 14.0067 0 178 106 ADE C8 XCE 0.195000 12.0110 0 179 106 ADE H8 XH 0.350000E-01 1.00800 0 180 106 ADE C2' YC2 -0.700000E-01 12.0110 0 181 106 ADE H2' YH 0.350000E-01 1.00800 0 182 106 ADE H2'' YH 0.350000E-01 1.00800 0 183 106 ADE C3' XCH -0.350000E-01 12.0110 0 184 106 ADE H3' XH 0.350000E-01 1.00800 0 185 106 ADE O3' XOS -0.360000 15.9994 0 186 107 CYT P XP 1.20000 30.9740 0 187 107 CYT O1P XO2 -0.400000 15.9994 0 188 107 CYT O2P XO2 -0.400000 15.9994 0 189 107 CYT O5' XOS -0.360000 15.9994 0 190 107 CYT C5' XC2 -0.700000E-01 12.0110 0 191 107 CYT H5' XH 0.350000E-01 1.00800 0 192 107 CYT H5'' XH 0.350000E-01 1.00800 0 193 107 CYT C4' XCH 0.650000E-01 12.0110 0 194 107 CYT H4' XH 0.350000E-01 1.00800 0 195 107 CYT O4' XOS -0.300000 15.9994 0 196 107 CYT C1' XCH 0.165000 12.0110 0 197 107 CYT H1' XH 0.350000E-01 1.00800 0 198 107 CYT N1 XNS -0.190000 14.0067 0 199 107 CYT C6 XCF 0.155000 12.0110 0 200 107 CYT H6 XH 0.350000E-01 1.00800 0 201 107 CYT C2 XC 0.300000 12.0110 0 202 107 CYT O2 XO -0.300000 15.9994 0 203 107 CYT N3 XNC -0.280000 14.0067 0 204 107 CYT C4 XCA 0.280000 12.0110 0 205 107 CYT N4 XN2 -0.420000 14.0067 0 206 107 CYT HN' XH2 0.210000 1.00800 0 207 107 CYT HN'' XH2 0.210000 1.00800 0 208 107 CYT C5 XCF -0.350000E-01 12.0110 0 209 107 CYT H5 XH 0.350000E-01 1.00800 0 210 107 CYT C2' YC2 -0.700000E-01 12.0110 0 211 107 CYT H2' YH 0.350000E-01 1.00800 0 212 107 CYT H2'' YH 0.350000E-01 1.00800 0 213 107 CYT C3' XCH -0.350000E-01 12.0110 0 214 107 CYT H3' XH 0.350000E-01 1.00800 0 215 107 CYT O3' XOS -0.360000 15.9994 0 216 108 ADE P XP 1.20000 30.9740 0 217 108 ADE O1P XO2 -0.400000 15.9994 0 218 108 ADE O2P XO2 -0.400000 15.9994 0 219 108 ADE O5' XOS -0.360000 15.9994 0 220 108 ADE C5' XC2 -0.700000E-01 12.0110 0 221 108 ADE H5' XH 0.350000E-01 1.00800 0 222 108 ADE H5'' XH 0.350000E-01 1.00800 0 223 108 ADE C4' XCH 0.650000E-01 12.0110 0 224 108 ADE H4' XH 0.350000E-01 1.00800 0 225 108 ADE O4' XOS -0.300000 15.9994 0 226 108 ADE C1' XCH 0.165000 12.0110 0 227 108 ADE H1' XH 0.350000E-01 1.00800 0 228 108 ADE N9 XNS -0.190000 14.0067 0 229 108 ADE C4 XCB 0.190000 12.0110 0 230 108 ADE N3 XNC -0.260000 14.0067 0 231 108 ADE C2 XCE 0.225000 12.0110 0 232 108 ADE H2 XH 0.350000E-01 1.00800 0 233 108 ADE N1 XNC -0.280000 14.0067 0 234 108 ADE C6 XCA 0.280000 12.0110 0 235 108 ADE N6 XN2 -0.420000 14.0067 0 236 108 ADE HN' XH2 0.210000 1.00800 0 237 108 ADE HN'' XH2 0.210000 1.00800 0 238 108 ADE C5 XCB 0.200000E-01 12.0110 0 239 108 ADE N7 XNB -0.250000 14.0067 0 240 108 ADE C8 XCE 0.195000 12.0110 0 241 108 ADE H8 XH 0.350000E-01 1.00800 0 242 108 ADE C2' YC2 -0.700000E-01 12.0110 0 243 108 ADE H2' YH 0.350000E-01 1.00800 0 244 108 ADE H2'' YH 0.350000E-01 1.00800 0 245 108 ADE C3' XCH -0.350000E-01 12.0110 0 246 108 ADE H3' XH 0.350000E-01 1.00800 0 247 108 ADE O3' XOS -0.360000 15.9994 0 248 109 ADE P XP 1.20000 30.9740 0 249 109 ADE O1P XO2 -0.400000 15.9994 0 250 109 ADE O2P XO2 -0.400000 15.9994 0 251 109 ADE O5' XOS -0.360000 15.9994 0 252 109 ADE C5' XC2 -0.700000E-01 12.0110 0 253 109 ADE H5' XH 0.350000E-01 1.00800 0 254 109 ADE H5'' XH 0.350000E-01 1.00800 0 255 109 ADE C4' XCH 0.650000E-01 12.0110 0 256 109 ADE H4' XH 0.350000E-01 1.00800 0 257 109 ADE O4' XOS -0.300000 15.9994 0 258 109 ADE C1' XCH 0.165000 12.0110 0 259 109 ADE H1' XH 0.350000E-01 1.00800 0 260 109 ADE N9 XNS -0.190000 14.0067 0 261 109 ADE C4 XCB 0.190000 12.0110 0 262 109 ADE N3 XNC -0.260000 14.0067 0 263 109 ADE C2 XCE 0.225000 12.0110 0 264 109 ADE H2 XH 0.350000E-01 1.00800 0 265 109 ADE N1 XNC -0.280000 14.0067 0 266 109 ADE C6 XCA 0.280000 12.0110 0 267 109 ADE N6 XN2 -0.420000 14.0067 0 268 109 ADE HN' XH2 0.210000 1.00800 0 269 109 ADE HN'' XH2 0.210000 1.00800 0 270 109 ADE C5 XCB 0.200000E-01 12.0110 0 271 109 ADE N7 XNB -0.250000 14.0067 0 272 109 ADE C8 XCE 0.195000 12.0110 0 273 109 ADE H8 XH 0.350000E-01 1.00800 0 274 109 ADE C2' YC2 -0.700000E-01 12.0110 0 275 109 ADE H2' YH 0.350000E-01 1.00800 0 276 109 ADE H2'' YH 0.350000E-01 1.00800 0 277 109 ADE C3' XCH -0.350000E-01 12.0110 0 278 109 ADE H3' XH 0.350000E-01 1.00800 0 279 109 ADE O3' XOS -0.360000 15.9994 0 280 110 ADE P XP 1.20000 30.9740 0 281 110 ADE O1P XO2 -0.400000 15.9994 0 282 110 ADE O2P XO2 -0.400000 15.9994 0 283 110 ADE O5' XOS -0.360000 15.9994 0 284 110 ADE C5' XC2 -0.700000E-01 12.0110 0 285 110 ADE H5' XH 0.350000E-01 1.00800 0 286 110 ADE H5'' XH 0.350000E-01 1.00800 0 287 110 ADE C4' XCH 0.650000E-01 12.0110 0 288 110 ADE H4' XH 0.350000E-01 1.00800 0 289 110 ADE O4' XOS -0.300000 15.9994 0 290 110 ADE C1' XCH 0.165000 12.0110 0 291 110 ADE H1' XH 0.350000E-01 1.00800 0 292 110 ADE N9 XNS -0.190000 14.0067 0 293 110 ADE C4 XCB 0.190000 12.0110 0 294 110 ADE N3 XNC -0.260000 14.0067 0 295 110 ADE C2 XCE 0.225000 12.0110 0 296 110 ADE H2 XH 0.350000E-01 1.00800 0 297 110 ADE N1 XNC -0.280000 14.0067 0 298 110 ADE C6 XCA 0.280000 12.0110 0 299 110 ADE N6 XN2 -0.420000 14.0067 0 300 110 ADE HN' XH2 0.210000 1.00800 0 301 110 ADE HN'' XH2 0.210000 1.00800 0 302 110 ADE C5 XCB 0.200000E-01 12.0110 0 303 110 ADE N7 XNB -0.250000 14.0067 0 304 110 ADE C8 XCE 0.195000 12.0110 0 305 110 ADE H8 XH 0.350000E-01 1.00800 0 306 110 ADE C2' YC2 -0.700000E-01 12.0110 0 307 110 ADE H2' YH 0.350000E-01 1.00800 0 308 110 ADE H2'' YH 0.350000E-01 1.00800 0 309 110 ADE C3' XCH -0.350000E-01 12.0110 0 310 110 ADE H3' XH 0.350000E-01 1.00800 0 311 110 ADE O3' XOS -0.360000 15.9994 0 312 111 CYT P XP 1.20000 30.9740 0 313 111 CYT O1P XO2 -0.400000 15.9994 0 314 111 CYT O2P XO2 -0.400000 15.9994 0 315 111 CYT O5' XOS -0.360000 15.9994 0 316 111 CYT C5' XC2 -0.700000E-01 12.0110 0 317 111 CYT H5' XH 0.350000E-01 1.00800 0 318 111 CYT H5'' XH 0.350000E-01 1.00800 0 319 111 CYT C4' XCH 0.650000E-01 12.0110 0 320 111 CYT H4' XH 0.350000E-01 1.00800 0 321 111 CYT O4' XOS -0.300000 15.9994 0 322 111 CYT C1' XCH 0.165000 12.0110 0 323 111 CYT H1' XH 0.350000E-01 1.00800 0 324 111 CYT N1 XNS -0.190000 14.0067 0 325 111 CYT C6 XCF 0.155000 12.0110 0 326 111 CYT H6 XH 0.350000E-01 1.00800 0 327 111 CYT C2 XC 0.300000 12.0110 0 328 111 CYT O2 XO -0.300000 15.9994 0 329 111 CYT N3 XNC -0.280000 14.0067 0 330 111 CYT C4 XCA 0.280000 12.0110 0 331 111 CYT N4 XN2 -0.420000 14.0067 0 332 111 CYT HN' XH2 0.210000 1.00800 0 333 111 CYT HN'' XH2 0.210000 1.00800 0 334 111 CYT C5 XCF -0.350000E-01 12.0110 0 335 111 CYT H5 XH 0.350000E-01 1.00800 0 336 111 CYT C2' YC2 -0.700000E-01 12.0110 0 337 111 CYT H2' YH 0.350000E-01 1.00800 0 338 111 CYT H2'' YH 0.350000E-01 1.00800 0 339 111 CYT C3' XCH -0.350000E-01 12.0110 0 340 111 CYT H3' XH 0.350000E-01 1.00800 0 341 111 CYT O3' XOS -0.360000 15.9994 0 342 112 ADE P XP 1.20000 30.9740 0 343 112 ADE O1P XO2 -0.400000 15.9994 0 344 112 ADE O2P XO2 -0.400000 15.9994 0 345 112 ADE O5' XOS -0.360000 15.9994 0 346 112 ADE C5' XC2 -0.700000E-01 12.0110 0 347 112 ADE H5' XH 0.350000E-01 1.00800 0 348 112 ADE H5'' XH 0.350000E-01 1.00800 0 349 112 ADE C4' XCH 0.650000E-01 12.0110 0 350 112 ADE H4' XH 0.350000E-01 1.00800 0 351 112 ADE O4' XOS -0.300000 15.9994 0 352 112 ADE C1' XCH 0.165000 12.0110 0 353 112 ADE H1' XH 0.350000E-01 1.00800 0 354 112 ADE N9 XNS -0.190000 14.0067 0 355 112 ADE C4 XCB 0.190000 12.0110 0 356 112 ADE N3 XNC -0.260000 14.0067 0 357 112 ADE C2 XCE 0.225000 12.0110 0 358 112 ADE H2 XH 0.350000E-01 1.00800 0 359 112 ADE N1 XNC -0.280000 14.0067 0 360 112 ADE C6 XCA 0.280000 12.0110 0 361 112 ADE N6 XN2 -0.420000 14.0067 0 362 112 ADE HN' XH2 0.210000 1.00800 0 363 112 ADE HN'' XH2 0.210000 1.00800 0 364 112 ADE C5 XCB 0.200000E-01 12.0110 0 365 112 ADE N7 XNB -0.250000 14.0067 0 366 112 ADE C8 XCE 0.195000 12.0110 0 367 112 ADE H8 XH 0.350000E-01 1.00800 0 368 112 ADE C2' YC2 -0.700000E-01 12.0110 0 369 112 ADE H2' YH 0.350000E-01 1.00800 0 370 112 ADE H2'' YH 0.350000E-01 1.00800 0 371 112 ADE C3' XCH -0.350000E-01 12.0110 0 372 112 ADE H3' XH 0.350000E-01 1.00800 0 373 112 ADE O3' XOS -0.360000 15.9994 0 374 113 CYT P XP 1.20000 30.9740 0 375 113 CYT O1P XO2 -0.400000 15.9994 0 376 113 CYT O2P XO2 -0.400000 15.9994 0 377 113 CYT O5' XOS -0.360000 15.9994 0 378 113 CYT C5' XC2 -0.700000E-01 12.0110 0 379 113 CYT H5' XH 0.350000E-01 1.00800 0 380 113 CYT H5'' XH 0.350000E-01 1.00800 0 381 113 CYT C4' XCH 0.650000E-01 12.0110 0 382 113 CYT H4' XH 0.350000E-01 1.00800 0 383 113 CYT O4' XOS -0.300000 15.9994 0 384 113 CYT C1' XCH 0.165000 12.0110 0 385 113 CYT H1' XH 0.350000E-01 1.00800 0 386 113 CYT N1 XNS -0.190000 14.0067 0 387 113 CYT C6 XCF 0.155000 12.0110 0 388 113 CYT H6 XH 0.350000E-01 1.00800 0 389 113 CYT C2 XC 0.300000 12.0110 0 390 113 CYT O2 XO -0.300000 15.9994 0 391 113 CYT N3 XNC -0.280000 14.0067 0 392 113 CYT C4 XCA 0.280000 12.0110 0 393 113 CYT N4 XN2 -0.420000 14.0067 0 394 113 CYT HN' XH2 0.210000 1.00800 0 395 113 CYT HN'' XH2 0.210000 1.00800 0 396 113 CYT C5 XCF -0.350000E-01 12.0110 0 397 113 CYT H5 XH 0.350000E-01 1.00800 0 398 113 CYT C2' YC2 -0.700000E-01 12.0110 0 399 113 CYT H2' YH 0.350000E-01 1.00800 0 400 113 CYT H2'' YH 0.350000E-01 1.00800 0 401 113 CYT C3' XCH -0.350000E-01 12.0110 0 402 113 CYT H3' XH 0.350000E-01 1.00800 0 403 113 CYT O3' XOS -0.360000 15.9994 0 404 114 CYT P XP 1.20000 30.9740 0 405 114 CYT O1P XO2 -0.400000 15.9994 0 406 114 CYT O2P XO2 -0.400000 15.9994 0 407 114 CYT O5' XOS -0.360000 15.9994 0 408 114 CYT C5' XC2 -0.700000E-01 12.0110 0 409 114 CYT H5' XH 0.350000E-01 1.00800 0 410 114 CYT H5'' XH 0.350000E-01 1.00800 0 411 114 CYT C4' XCH 0.650000E-01 12.0110 0 412 114 CYT H4' XH 0.350000E-01 1.00800 0 413 114 CYT O4' XOS -0.300000 15.9994 0 414 114 CYT C1' XCH 0.165000 12.0110 0 415 114 CYT H1' XH 0.350000E-01 1.00800 0 416 114 CYT N1 XNS -0.190000 14.0067 0 417 114 CYT C6 XCF 0.155000 12.0110 0 418 114 CYT H6 XH 0.350000E-01 1.00800 0 419 114 CYT C2 XC 0.300000 12.0110 0 420 114 CYT O2 XO -0.300000 15.9994 0 421 114 CYT N3 XNC -0.280000 14.0067 0 422 114 CYT C4 XCA 0.280000 12.0110 0 423 114 CYT N4 XN2 -0.420000 14.0067 0 424 114 CYT HN' XH2 0.210000 1.00800 0 425 114 CYT HN'' XH2 0.210000 1.00800 0 426 114 CYT C5 XCF -0.350000E-01 12.0110 0 427 114 CYT H5 XH 0.350000E-01 1.00800 0 428 114 CYT C2' YC2 -0.700000E-01 12.0110 0 429 114 CYT H2' YH 0.350000E-01 1.00800 0 430 114 CYT H2'' YH 0.350000E-01 1.00800 0 431 114 CYT C3' XCH 0.115000 12.0110 0 432 114 CYT H3' XH 0.350000E-01 1.00800 0 433 114 CYT O3' XOH -0.400000 15.9994 0 434 114 CYT H3T XHO 0.250000 1.00800 0 435 115 GUA H5T XHO 0.250000 1.00800 0 436 115 GUA O5' XOH -0.400000 15.9994 0 437 115 GUA C5' XC2 0.800000E-01 12.0110 0 438 115 GUA H5' XH 0.350000E-01 1.00800 0 439 115 GUA H5'' XH 0.350000E-01 1.00800 0 440 115 GUA C4' XCH 0.650000E-01 12.0110 0 441 115 GUA H4' XH 0.350000E-01 1.00800 0 442 115 GUA O4' XOS -0.300000 15.9994 0 443 115 GUA C1' XCH 0.165000 12.0110 0 444 115 GUA H1' XH 0.350000E-01 1.00800 0 445 115 GUA N9 XNS -0.190000 14.0067 0 446 115 GUA C4 XCB 0.190000 12.0110 0 447 115 GUA N3 XNC -0.500000 14.0067 0 448 115 GUA C2 XCA 0.500000 12.0110 0 449 115 GUA N2 XN2 -0.420000 14.0067 0 450 115 GUA HN' XH2 0.210000 1.00800 0 451 115 GUA HN'' XH2 0.210000 1.00800 0 452 115 GUA N1 XNA -0.260000 14.0067 0 453 115 GUA H1 XH 0.260000 1.00800 0 454 115 GUA C6 XC 0.300000 12.0110 0 455 115 GUA O6 XO -0.300000 15.9994 0 456 115 GUA C5 XCB 0.200000E-01 12.0110 0 457 115 GUA N7 XNB -0.250000 14.0067 0 458 115 GUA C8 XCE 0.195000 12.0110 0 459 115 GUA H8 XH 0.350000E-01 1.00800 0 460 115 GUA C2' YC2 -0.700000E-01 12.0110 0 461 115 GUA H2' YH 0.350000E-01 1.00800 0 462 115 GUA H2'' YH 0.350000E-01 1.00800 0 463 115 GUA C3' XCH -0.350000E-01 12.0110 0 464 115 GUA H3' XH 0.350000E-01 1.00800 0 465 115 GUA O3' XOS -0.360000 15.9994 0 466 116 GUA P XP 1.20000 30.9740 0 467 116 GUA O1P XO2 -0.400000 15.9994 0 468 116 GUA O2P XO2 -0.400000 15.9994 0 469 116 GUA O5' XOS -0.360000 15.9994 0 470 116 GUA C5' XC2 -0.700000E-01 12.0110 0 471 116 GUA H5' XH 0.350000E-01 1.00800 0 472 116 GUA H5'' XH 0.350000E-01 1.00800 0 473 116 GUA C4' XCH 0.650000E-01 12.0110 0 474 116 GUA H4' XH 0.350000E-01 1.00800 0 475 116 GUA O4' XOS -0.300000 15.9994 0 476 116 GUA C1' XCH 0.165000 12.0110 0 477 116 GUA H1' XH 0.350000E-01 1.00800 0 478 116 GUA N9 XNS -0.190000 14.0067 0 479 116 GUA C4 XCB 0.190000 12.0110 0 480 116 GUA N3 XNC -0.500000 14.0067 0 481 116 GUA C2 XCA 0.500000 12.0110 0 482 116 GUA N2 XN2 -0.420000 14.0067 0 483 116 GUA HN' XH2 0.210000 1.00800 0 484 116 GUA HN'' XH2 0.210000 1.00800 0 485 116 GUA N1 XNA -0.260000 14.0067 0 486 116 GUA H1 XH 0.260000 1.00800 0 487 116 GUA C6 XC 0.300000 12.0110 0 488 116 GUA O6 XO -0.300000 15.9994 0 489 116 GUA C5 XCB 0.200000E-01 12.0110 0 490 116 GUA N7 XNB -0.250000 14.0067 0 491 116 GUA C8 XCE 0.195000 12.0110 0 492 116 GUA H8 XH 0.350000E-01 1.00800 0 493 116 GUA C2' YC2 -0.700000E-01 12.0110 0 494 116 GUA H2' YH 0.350000E-01 1.00800 0 495 116 GUA H2'' YH 0.350000E-01 1.00800 0 496 116 GUA C3' XCH -0.350000E-01 12.0110 0 497 116 GUA H3' XH 0.350000E-01 1.00800 0 498 116 GUA O3' XOS -0.360000 15.9994 0 499 117 THY P XP 1.20000 30.9740 0 500 117 THY O1P XO2 -0.400000 15.9994 0 501 117 THY O2P XO2 -0.400000 15.9994 0 502 117 THY O5' XOS -0.360000 15.9994 0 503 117 THY C5' XC2 -0.700000E-01 12.0110 0 504 117 THY H5' XH 0.350000E-01 1.00800 0 505 117 THY H5'' XH 0.350000E-01 1.00800 0 506 117 THY C4' XCH 0.650000E-01 12.0110 0 507 117 THY H4' XH 0.350000E-01 1.00800 0 508 117 THY O4' XOS -0.300000 15.9994 0 509 117 THY C1' XCH 0.165000 12.0110 0 510 117 THY H1' XH 0.350000E-01 1.00800 0 511 117 THY N1 XNS -0.190000 14.0067 0 512 117 THY C6 XCF 0.155000 12.0110 0 513 117 THY H6 XH 0.350000E-01 1.00800 0 514 117 THY C2 XC 0.350000 12.0110 0 515 117 THY O2 XO -0.350000 15.9994 0 516 117 THY N3 XNA -0.260000 14.0067 0 517 117 THY H3 XH 0.260000 1.00800 0 518 117 THY C4 XC 0.300000 12.0110 0 519 117 THY O4 XO -0.300000 15.9994 0 520 117 THY C5 XCS -0.350000E-01 12.0110 0 521 117 THY CM XC3 -0.700000E-01 12.0110 0 522 117 THY H51 XH 0.350000E-01 1.00800 0 523 117 THY H52 XH 0.350000E-01 1.00800 0 524 117 THY H53 XH 0.350000E-01 1.00800 0 525 117 THY C2' YC2 -0.700000E-01 12.0110 0 526 117 THY H2' YH 0.350000E-01 1.00800 0 527 117 THY H2'' YH 0.350000E-01 1.00800 0 528 117 THY C3' XCH -0.350000E-01 12.0110 0 529 117 THY H3' XH 0.350000E-01 1.00800 0 530 117 THY O3' XOS -0.360000 15.9994 0 531 118 GUA P XP 1.20000 30.9740 0 532 118 GUA O1P XO2 -0.400000 15.9994 0 533 118 GUA O2P XO2 -0.400000 15.9994 0 534 118 GUA O5' XOS -0.360000 15.9994 0 535 118 GUA C5' XC2 -0.700000E-01 12.0110 0 536 118 GUA H5' XH 0.350000E-01 1.00800 0 537 118 GUA H5'' XH 0.350000E-01 1.00800 0 538 118 GUA C4' XCH 0.650000E-01 12.0110 0 539 118 GUA H4' XH 0.350000E-01 1.00800 0 540 118 GUA O4' XOS -0.300000 15.9994 0 541 118 GUA C1' XCH 0.165000 12.0110 0 542 118 GUA H1' XH 0.350000E-01 1.00800 0 543 118 GUA N9 XNS -0.190000 14.0067 0 544 118 GUA C4 XCB 0.190000 12.0110 0 545 118 GUA N3 XNC -0.500000 14.0067 0 546 118 GUA C2 XCA 0.500000 12.0110 0 547 118 GUA N2 XN2 -0.420000 14.0067 0 548 118 GUA HN' XH2 0.210000 1.00800 0 549 118 GUA HN'' XH2 0.210000 1.00800 0 550 118 GUA N1 XNA -0.260000 14.0067 0 551 118 GUA H1 XH 0.260000 1.00800 0 552 118 GUA C6 XC 0.300000 12.0110 0 553 118 GUA O6 XO -0.300000 15.9994 0 554 118 GUA C5 XCB 0.200000E-01 12.0110 0 555 118 GUA N7 XNB -0.250000 14.0067 0 556 118 GUA C8 XCE 0.195000 12.0110 0 557 118 GUA H8 XH 0.350000E-01 1.00800 0 558 118 GUA C2' YC2 -0.700000E-01 12.0110 0 559 118 GUA H2' YH 0.350000E-01 1.00800 0 560 118 GUA H2'' YH 0.350000E-01 1.00800 0 561 118 GUA C3' XCH -0.350000E-01 12.0110 0 562 118 GUA H3' XH 0.350000E-01 1.00800 0 563 118 GUA O3' XOS -0.360000 15.9994 0 564 119 THY P XP 1.20000 30.9740 0 565 119 THY O1P XO2 -0.400000 15.9994 0 566 119 THY O2P XO2 -0.400000 15.9994 0 567 119 THY O5' XOS -0.360000 15.9994 0 568 119 THY C5' XC2 -0.700000E-01 12.0110 0 569 119 THY H5' XH 0.350000E-01 1.00800 0 570 119 THY H5'' XH 0.350000E-01 1.00800 0 571 119 THY C4' XCH 0.650000E-01 12.0110 0 572 119 THY H4' XH 0.350000E-01 1.00800 0 573 119 THY O4' XOS -0.300000 15.9994 0 574 119 THY C1' XCH 0.165000 12.0110 0 575 119 THY H1' XH 0.350000E-01 1.00800 0 576 119 THY N1 XNS -0.190000 14.0067 0 577 119 THY C6 XCF 0.155000 12.0110 0 578 119 THY H6 XH 0.350000E-01 1.00800 0 579 119 THY C2 XC 0.350000 12.0110 0 580 119 THY O2 XO -0.350000 15.9994 0 581 119 THY N3 XNA -0.260000 14.0067 0 582 119 THY H3 XH 0.260000 1.00800 0 583 119 THY C4 XC 0.300000 12.0110 0 584 119 THY O4 XO -0.300000 15.9994 0 585 119 THY C5 XCS -0.350000E-01 12.0110 0 586 119 THY CM XC3 -0.700000E-01 12.0110 0 587 119 THY H51 XH 0.350000E-01 1.00800 0 588 119 THY H52 XH 0.350000E-01 1.00800 0 589 119 THY H53 XH 0.350000E-01 1.00800 0 590 119 THY C2' YC2 -0.700000E-01 12.0110 0 591 119 THY H2' YH 0.350000E-01 1.00800 0 592 119 THY H2'' YH 0.350000E-01 1.00800 0 593 119 THY C3' XCH -0.350000E-01 12.0110 0 594 119 THY H3' XH 0.350000E-01 1.00800 0 595 119 THY O3' XOS -0.360000 15.9994 0 596 120 THY P XP 1.20000 30.9740 0 597 120 THY O1P XO2 -0.400000 15.9994 0 598 120 THY O2P XO2 -0.400000 15.9994 0 599 120 THY O5' XOS -0.360000 15.9994 0 600 120 THY C5' XC2 -0.700000E-01 12.0110 0 601 120 THY H5' XH 0.350000E-01 1.00800 0 602 120 THY H5'' XH 0.350000E-01 1.00800 0 603 120 THY C4' XCH 0.650000E-01 12.0110 0 604 120 THY H4' XH 0.350000E-01 1.00800 0 605 120 THY O4' XOS -0.300000 15.9994 0 606 120 THY C1' XCH 0.165000 12.0110 0 607 120 THY H1' XH 0.350000E-01 1.00800 0 608 120 THY N1 XNS -0.190000 14.0067 0 609 120 THY C6 XCF 0.155000 12.0110 0 610 120 THY H6 XH 0.350000E-01 1.00800 0 611 120 THY C2 XC 0.350000 12.0110 0 612 120 THY O2 XO -0.350000 15.9994 0 613 120 THY N3 XNA -0.260000 14.0067 0 614 120 THY H3 XH 0.260000 1.00800 0 615 120 THY C4 XC 0.300000 12.0110 0 616 120 THY O4 XO -0.300000 15.9994 0 617 120 THY C5 XCS -0.350000E-01 12.0110 0 618 120 THY CM XC3 -0.700000E-01 12.0110 0 619 120 THY H51 XH 0.350000E-01 1.00800 0 620 120 THY H52 XH 0.350000E-01 1.00800 0 621 120 THY H53 XH 0.350000E-01 1.00800 0 622 120 THY C2' YC2 -0.700000E-01 12.0110 0 623 120 THY H2' YH 0.350000E-01 1.00800 0 624 120 THY H2'' YH 0.350000E-01 1.00800 0 625 120 THY C3' XCH -0.350000E-01 12.0110 0 626 120 THY H3' XH 0.350000E-01 1.00800 0 627 120 THY O3' XOS -0.360000 15.9994 0 628 121 THY P XP 1.20000 30.9740 0 629 121 THY O1P XO2 -0.400000 15.9994 0 630 121 THY O2P XO2 -0.400000 15.9994 0 631 121 THY O5' XOS -0.360000 15.9994 0 632 121 THY C5' XC2 -0.700000E-01 12.0110 0 633 121 THY H5' XH 0.350000E-01 1.00800 0 634 121 THY H5'' XH 0.350000E-01 1.00800 0 635 121 THY C4' XCH 0.650000E-01 12.0110 0 636 121 THY H4' XH 0.350000E-01 1.00800 0 637 121 THY O4' XOS -0.300000 15.9994 0 638 121 THY C1' XCH 0.165000 12.0110 0 639 121 THY H1' XH 0.350000E-01 1.00800 0 640 121 THY N1 XNS -0.190000 14.0067 0 641 121 THY C6 XCF 0.155000 12.0110 0 642 121 THY H6 XH 0.350000E-01 1.00800 0 643 121 THY C2 XC 0.350000 12.0110 0 644 121 THY O2 XO -0.350000 15.9994 0 645 121 THY N3 XNA -0.260000 14.0067 0 646 121 THY H3 XH 0.260000 1.00800 0 647 121 THY C4 XC 0.300000 12.0110 0 648 121 THY O4 XO -0.300000 15.9994 0 649 121 THY C5 XCS -0.350000E-01 12.0110 0 650 121 THY CM XC3 -0.700000E-01 12.0110 0 651 121 THY H51 XH 0.350000E-01 1.00800 0 652 121 THY H52 XH 0.350000E-01 1.00800 0 653 121 THY H53 XH 0.350000E-01 1.00800 0 654 121 THY C2' YC2 -0.700000E-01 12.0110 0 655 121 THY H2' YH 0.350000E-01 1.00800 0 656 121 THY H2'' YH 0.350000E-01 1.00800 0 657 121 THY C3' XCH -0.350000E-01 12.0110 0 658 121 THY H3' XH 0.350000E-01 1.00800 0 659 121 THY O3' XOS -0.360000 15.9994 0 660 122 GUA P XP 1.20000 30.9740 0 661 122 GUA O1P XO2 -0.400000 15.9994 0 662 122 GUA O2P XO2 -0.400000 15.9994 0 663 122 GUA O5' XOS -0.360000 15.9994 0 664 122 GUA C5' XC2 -0.700000E-01 12.0110 0 665 122 GUA H5' XH 0.350000E-01 1.00800 0 666 122 GUA H5'' XH 0.350000E-01 1.00800 0 667 122 GUA C4' XCH 0.650000E-01 12.0110 0 668 122 GUA H4' XH 0.350000E-01 1.00800 0 669 122 GUA O4' XOS -0.300000 15.9994 0 670 122 GUA C1' XCH 0.165000 12.0110 0 671 122 GUA H1' XH 0.350000E-01 1.00800 0 672 122 GUA N9 XNS -0.190000 14.0067 0 673 122 GUA C4 XCB 0.190000 12.0110 0 674 122 GUA N3 XNC -0.500000 14.0067 0 675 122 GUA C2 XCA 0.500000 12.0110 0 676 122 GUA N2 XN2 -0.420000 14.0067 0 677 122 GUA HN' XH2 0.210000 1.00800 0 678 122 GUA HN'' XH2 0.210000 1.00800 0 679 122 GUA N1 XNA -0.260000 14.0067 0 680 122 GUA H1 XH 0.260000 1.00800 0 681 122 GUA C6 XC 0.300000 12.0110 0 682 122 GUA O6 XO -0.300000 15.9994 0 683 122 GUA C5 XCB 0.200000E-01 12.0110 0 684 122 GUA N7 XNB -0.250000 14.0067 0 685 122 GUA C8 XCE 0.195000 12.0110 0 686 122 GUA H8 XH 0.350000E-01 1.00800 0 687 122 GUA C2' YC2 -0.700000E-01 12.0110 0 688 122 GUA H2' YH 0.350000E-01 1.00800 0 689 122 GUA H2'' YH 0.350000E-01 1.00800 0 690 122 GUA C3' XCH -0.350000E-01 12.0110 0 691 122 GUA H3' XH 0.350000E-01 1.00800 0 692 122 GUA O3' XOS -0.360000 15.9994 0 693 123 THY P XP 1.20000 30.9740 0 694 123 THY O1P XO2 -0.400000 15.9994 0 695 123 THY O2P XO2 -0.400000 15.9994 0 696 123 THY O5' XOS -0.360000 15.9994 0 697 123 THY C5' XC2 -0.700000E-01 12.0110 0 698 123 THY H5' XH 0.350000E-01 1.00800 0 699 123 THY H5'' XH 0.350000E-01 1.00800 0 700 123 THY C4' XCH 0.650000E-01 12.0110 0 701 123 THY H4' XH 0.350000E-01 1.00800 0 702 123 THY O4' XOS -0.300000 15.9994 0 703 123 THY C1' XCH 0.165000 12.0110 0 704 123 THY H1' XH 0.350000E-01 1.00800 0 705 123 THY N1 XNS -0.190000 14.0067 0 706 123 THY C6 XCF 0.155000 12.0110 0 707 123 THY H6 XH 0.350000E-01 1.00800 0 708 123 THY C2 XC 0.350000 12.0110 0 709 123 THY O2 XO -0.350000 15.9994 0 710 123 THY N3 XNA -0.260000 14.0067 0 711 123 THY H3 XH 0.260000 1.00800 0 712 123 THY C4 XC 0.300000 12.0110 0 713 123 THY O4 XO -0.300000 15.9994 0 714 123 THY C5 XCS -0.350000E-01 12.0110 0 715 123 THY CM XC3 -0.700000E-01 12.0110 0 716 123 THY H51 XH 0.350000E-01 1.00800 0 717 123 THY H52 XH 0.350000E-01 1.00800 0 718 123 THY H53 XH 0.350000E-01 1.00800 0 719 123 THY C2' YC2 -0.700000E-01 12.0110 0 720 123 THY H2' YH 0.350000E-01 1.00800 0 721 123 THY H2'' YH 0.350000E-01 1.00800 0 722 123 THY C3' XCH -0.350000E-01 12.0110 0 723 123 THY H3' XH 0.350000E-01 1.00800 0 724 123 THY O3' XOS -0.360000 15.9994 0 725 124 GUA P XP 1.20000 30.9740 0 726 124 GUA O1P XO2 -0.400000 15.9994 0 727 124 GUA O2P XO2 -0.400000 15.9994 0 728 124 GUA O5' XOS -0.360000 15.9994 0 729 124 GUA C5' XC2 -0.700000E-01 12.0110 0 730 124 GUA H5' XH 0.350000E-01 1.00800 0 731 124 GUA H5'' XH 0.350000E-01 1.00800 0 732 124 GUA C4' XCH 0.650000E-01 12.0110 0 733 124 GUA H4' XH 0.350000E-01 1.00800 0 734 124 GUA O4' XOS -0.300000 15.9994 0 735 124 GUA C1' XCH 0.165000 12.0110 0 736 124 GUA H1' XH 0.350000E-01 1.00800 0 737 124 GUA N9 XNS -0.190000 14.0067 0 738 124 GUA C4 XCB 0.190000 12.0110 0 739 124 GUA N3 XNC -0.500000 14.0067 0 740 124 GUA C2 XCA 0.500000 12.0110 0 741 124 GUA N2 XN2 -0.420000 14.0067 0 742 124 GUA HN' XH2 0.210000 1.00800 0 743 124 GUA HN'' XH2 0.210000 1.00800 0 744 124 GUA N1 XNA -0.260000 14.0067 0 745 124 GUA H1 XH 0.260000 1.00800 0 746 124 GUA C6 XC 0.300000 12.0110 0 747 124 GUA O6 XO -0.300000 15.9994 0 748 124 GUA C5 XCB 0.200000E-01 12.0110 0 749 124 GUA N7 XNB -0.250000 14.0067 0 750 124 GUA C8 XCE 0.195000 12.0110 0 751 124 GUA H8 XH 0.350000E-01 1.00800 0 752 124 GUA C2' YC2 -0.700000E-01 12.0110 0 753 124 GUA H2' YH 0.350000E-01 1.00800 0 754 124 GUA H2'' YH 0.350000E-01 1.00800 0 755 124 GUA C3' XCH -0.350000E-01 12.0110 0 756 124 GUA H3' XH 0.350000E-01 1.00800 0 757 124 GUA O3' XOS -0.360000 15.9994 0 758 125 CYT P XP 1.20000 30.9740 0 759 125 CYT O1P XO2 -0.400000 15.9994 0 760 125 CYT O2P XO2 -0.400000 15.9994 0 761 125 CYT O5' XOS -0.360000 15.9994 0 762 125 CYT C5' XC2 -0.700000E-01 12.0110 0 763 125 CYT H5' XH 0.350000E-01 1.00800 0 764 125 CYT H5'' XH 0.350000E-01 1.00800 0 765 125 CYT C4' XCH 0.650000E-01 12.0110 0 766 125 CYT H4' XH 0.350000E-01 1.00800 0 767 125 CYT O4' XOS -0.300000 15.9994 0 768 125 CYT C1' XCH 0.165000 12.0110 0 769 125 CYT H1' XH 0.350000E-01 1.00800 0 770 125 CYT N1 XNS -0.190000 14.0067 0 771 125 CYT C6 XCF 0.155000 12.0110 0 772 125 CYT H6 XH 0.350000E-01 1.00800 0 773 125 CYT C2 XC 0.300000 12.0110 0 774 125 CYT O2 XO -0.300000 15.9994 0 775 125 CYT N3 XNC -0.280000 14.0067 0 776 125 CYT C4 XCA 0.280000 12.0110 0 777 125 CYT N4 XN2 -0.420000 14.0067 0 778 125 CYT HN' XH2 0.210000 1.00800 0 779 125 CYT HN'' XH2 0.210000 1.00800 0 780 125 CYT C5 XCF -0.350000E-01 12.0110 0 781 125 CYT H5 XH 0.350000E-01 1.00800 0 782 125 CYT C2' YC2 -0.700000E-01 12.0110 0 783 125 CYT H2' YH 0.350000E-01 1.00800 0 784 125 CYT H2'' YH 0.350000E-01 1.00800 0 785 125 CYT C3' XCH -0.350000E-01 12.0110 0 786 125 CYT H3' XH 0.350000E-01 1.00800 0 787 125 CYT O3' XOS -0.360000 15.9994 0 788 126 ADE P XP 1.20000 30.9740 0 789 126 ADE O1P XO2 -0.400000 15.9994 0 790 126 ADE O2P XO2 -0.400000 15.9994 0 791 126 ADE O5' XOS -0.360000 15.9994 0 792 126 ADE C5' XC2 -0.700000E-01 12.0110 0 793 126 ADE H5' XH 0.350000E-01 1.00800 0 794 126 ADE H5'' XH 0.350000E-01 1.00800 0 795 126 ADE C4' XCH 0.650000E-01 12.0110 0 796 126 ADE H4' XH 0.350000E-01 1.00800 0 797 126 ADE O4' XOS -0.300000 15.9994 0 798 126 ADE C1' XCH 0.165000 12.0110 0 799 126 ADE H1' XH 0.350000E-01 1.00800 0 800 126 ADE N9 XNS -0.190000 14.0067 0 801 126 ADE C4 XCB 0.190000 12.0110 0 802 126 ADE N3 XNC -0.260000 14.0067 0 803 126 ADE C2 XCE 0.225000 12.0110 0 804 126 ADE H2 XH 0.350000E-01 1.00800 0 805 126 ADE N1 XNC -0.280000 14.0067 0 806 126 ADE C6 XCA 0.280000 12.0110 0 807 126 ADE N6 XN2 -0.420000 14.0067 0 808 126 ADE HN' XH2 0.210000 1.00800 0 809 126 ADE HN'' XH2 0.210000 1.00800 0 810 126 ADE C5 XCB 0.200000E-01 12.0110 0 811 126 ADE N7 XNB -0.250000 14.0067 0 812 126 ADE C8 XCE 0.195000 12.0110 0 813 126 ADE H8 XH 0.350000E-01 1.00800 0 814 126 ADE C2' YC2 -0.700000E-01 12.0110 0 815 126 ADE H2' YH 0.350000E-01 1.00800 0 816 126 ADE H2'' YH 0.350000E-01 1.00800 0 817 126 ADE C3' XCH -0.350000E-01 12.0110 0 818 126 ADE H3' XH 0.350000E-01 1.00800 0 819 126 ADE O3' XOS -0.360000 15.9994 0 820 127 GUA P XP 1.20000 30.9740 0 821 127 GUA O1P XO2 -0.400000 15.9994 0 822 127 GUA O2P XO2 -0.400000 15.9994 0 823 127 GUA O5' XOS -0.360000 15.9994 0 824 127 GUA C5' XC2 -0.700000E-01 12.0110 0 825 127 GUA H5' XH 0.350000E-01 1.00800 0 826 127 GUA H5'' XH 0.350000E-01 1.00800 0 827 127 GUA C4' XCH 0.650000E-01 12.0110 0 828 127 GUA H4' XH 0.350000E-01 1.00800 0 829 127 GUA O4' XOS -0.300000 15.9994 0 830 127 GUA C1' XCH 0.165000 12.0110 0 831 127 GUA H1' XH 0.350000E-01 1.00800 0 832 127 GUA N9 XNS -0.190000 14.0067 0 833 127 GUA C4 XCB 0.190000 12.0110 0 834 127 GUA N3 XNC -0.500000 14.0067 0 835 127 GUA C2 XCA 0.500000 12.0110 0 836 127 GUA N2 XN2 -0.420000 14.0067 0 837 127 GUA HN' XH2 0.210000 1.00800 0 838 127 GUA HN'' XH2 0.210000 1.00800 0 839 127 GUA N1 XNA -0.260000 14.0067 0 840 127 GUA H1 XH 0.260000 1.00800 0 841 127 GUA C6 XC 0.300000 12.0110 0 842 127 GUA O6 XO -0.300000 15.9994 0 843 127 GUA C5 XCB 0.200000E-01 12.0110 0 844 127 GUA N7 XNB -0.250000 14.0067 0 845 127 GUA C8 XCE 0.195000 12.0110 0 846 127 GUA H8 XH 0.350000E-01 1.00800 0 847 127 GUA C2' YC2 -0.700000E-01 12.0110 0 848 127 GUA H2' YH 0.350000E-01 1.00800 0 849 127 GUA H2'' YH 0.350000E-01 1.00800 0 850 127 GUA C3' XCH -0.350000E-01 12.0110 0 851 127 GUA H3' XH 0.350000E-01 1.00800 0 852 127 GUA O3' XOS -0.360000 15.9994 0 853 128 GUA P XP 1.20000 30.9740 0 854 128 GUA O1P XO2 -0.400000 15.9994 0 855 128 GUA O2P XO2 -0.400000 15.9994 0 856 128 GUA O5' XOS -0.360000 15.9994 0 857 128 GUA C5' XC2 -0.700000E-01 12.0110 0 858 128 GUA H5' XH 0.350000E-01 1.00800 0 859 128 GUA H5'' XH 0.350000E-01 1.00800 0 860 128 GUA C4' XCH 0.650000E-01 12.0110 0 861 128 GUA H4' XH 0.350000E-01 1.00800 0 862 128 GUA O4' XOS -0.300000 15.9994 0 863 128 GUA C1' XCH 0.165000 12.0110 0 864 128 GUA H1' XH 0.350000E-01 1.00800 0 865 128 GUA N9 XNS -0.190000 14.0067 0 866 128 GUA C4 XCB 0.190000 12.0110 0 867 128 GUA N3 XNC -0.500000 14.0067 0 868 128 GUA C2 XCA 0.500000 12.0110 0 869 128 GUA N2 XN2 -0.420000 14.0067 0 870 128 GUA HN' XH2 0.210000 1.00800 0 871 128 GUA HN'' XH2 0.210000 1.00800 0 872 128 GUA N1 XNA -0.260000 14.0067 0 873 128 GUA H1 XH 0.260000 1.00800 0 874 128 GUA C6 XC 0.300000 12.0110 0 875 128 GUA O6 XO -0.300000 15.9994 0 876 128 GUA C5 XCB 0.200000E-01 12.0110 0 877 128 GUA N7 XNB -0.250000 14.0067 0 878 128 GUA C8 XCE 0.195000 12.0110 0 879 128 GUA H8 XH 0.350000E-01 1.00800 0 880 128 GUA C2' YC2 -0.700000E-01 12.0110 0 881 128 GUA H2' YH 0.350000E-01 1.00800 0 882 128 GUA H2'' YH 0.350000E-01 1.00800 0 883 128 GUA C3' XCH 0.115000 12.0110 0 884 128 GUA H3' XH 0.350000E-01 1.00800 0 885 128 GUA O3' XOH -0.400000 15.9994 0 886 128 GUA H3T XHO 0.250000 1.00800 0 954 !NBOND: bonds 2 3 3 6 6 8 6 26 8 9 9 11 11 14 11 12 14 15 14 16 16 17 17 18 18 19 18 20 17 21 21 12 26 28 9 10 26 27 6 7 3 4 3 5 21 22 12 13 1 2 29 30 29 31 29 32 32 33 33 36 36 38 36 56 38 39 39 41 41 44 41 42 44 45 44 46 46 47 47 48 48 49 48 50 47 51 51 42 56 58 39 40 56 57 36 37 33 34 33 35 51 52 42 43 28 29 59 60 59 61 59 62 62 63 63 66 66 68 66 88 68 69 69 71 71 74 71 72 74 75 74 76 76 77 76 78 78 79 78 80 80 81 80 72 88 90 69 70 88 89 66 67 63 64 63 65 72 73 81 82 81 83 81 84 58 59 91 92 91 93 91 94 94 95 95 98 98 100 98 121 100 101 101 103 103 104 103 116 104 105 104 114 105 106 106 107 106 110 107 108 107 109 110 111 110 112 112 113 112 114 114 115 115 116 121 123 101 102 121 122 98 99 95 96 95 97 116 117 90 91 124 125 124 126 124 127 127 128 128 131 131 133 131 151 133 134 134 136 136 139 136 137 139 140 139 141 141 142 142 143 143 144 143 145 142 146 146 137 151 153 134 135 151 152 131 132 128 129 128 130 146 147 137 138 123 124 154 155 154 156 154 157 157 158 158 161 161 163 161 183 163 164 164 166 166 167 166 178 167 168 167 176 168 169 169 171 171 172 172 173 173 174 173 175 172 176 176 177 177 178 183 185 164 165 183 184 161 162 158 159 158 160 178 179 169 170 153 154 186 187 186 188 186 189 189 190 190 193 193 195 193 213 195 196 196 198 198 201 198 199 201 202 201 203 203 204 204 205 205 206 205 207 204 208 208 199 213 215 196 197 213 214 193 194 190 191 190 192 208 209 199 200 185 186 216 217 216 218 216 219 219 220 220 223 223 225 223 245 225 226 226 228 228 229 228 240 229 230 229 238 230 231 231 233 233 234 234 235 235 236 235 237 234 238 238 239 239 240 245 247 226 227 245 246 223 224 220 221 220 222 240 241 231 232 215 216 248 249 248 250 248 251 251 252 252 255 255 257 255 277 257 258 258 260 260 261 260 272 261 262 261 270 262 263 263 265 265 266 266 267 267 268 267 269 266 270 270 271 271 272 277 279 258 259 277 278 255 256 252 253 252 254 272 273 263 264 247 248 280 281 280 282 280 283 283 284 284 287 287 289 287 309 289 290 290 292 292 293 292 304 293 294 293 302 294 295 295 297 297 298 298 299 299 300 299 301 298 302 302 303 303 304 309 311 290 291 309 310 287 288 284 285 284 286 304 305 295 296 279 280 312 313 312 314 312 315 315 316 316 319 319 321 319 339 321 322 322 324 324 327 324 325 327 328 327 329 329 330 330 331 331 332 331 333 330 334 334 325 339 341 322 323 339 340 319 320 316 317 316 318 334 335 325 326 311 312 342 343 342 344 342 345 345 346 346 349 349 351 349 371 351 352 352 354 354 355 354 366 355 356 355 364 356 357 357 359 359 360 360 361 361 362 361 363 360 364 364 365 365 366 371 373 352 353 371 372 349 350 346 347 346 348 366 367 357 358 341 342 374 375 374 376 374 377 377 378 378 381 381 383 381 401 383 384 384 386 386 389 386 387 389 390 389 391 391 392 392 393 393 394 393 395 392 396 396 387 401 403 384 385 401 402 381 382 378 379 378 380 396 397 387 388 373 374 404 405 404 406 404 407 407 408 408 411 411 413 411 431 413 414 414 416 416 419 416 417 419 420 419 421 421 422 422 423 423 424 423 425 422 426 426 417 431 433 414 415 431 432 411 412 408 409 408 410 426 427 417 418 403 404 433 434 436 437 437 440 440 442 440 463 442 443 443 445 445 446 445 458 446 447 446 456 447 448 448 449 448 452 449 450 449 451 452 453 452 454 454 455 454 456 456 457 457 458 463 465 443 444 463 464 440 441 437 438 437 439 458 459 435 436 466 467 466 468 466 469 469 470 470 473 473 475 473 496 475 476 476 478 478 479 478 491 479 480 479 489 480 481 481 482 481 485 482 483 482 484 485 486 485 487 487 488 487 489 489 490 490 491 496 498 476 477 496 497 473 474 470 471 470 472 491 492 465 466 499 500 499 501 499 502 502 503 503 506 506 508 506 528 508 509 509 511 511 514 511 512 514 515 514 516 516 517 516 518 518 519 518 520 520 521 520 512 528 530 509 510 528 529 506 507 503 504 503 505 512 513 521 522 521 523 521 524 498 499 531 532 531 533 531 534 534 535 535 538 538 540 538 561 540 541 541 543 543 544 543 556 544 545 544 554 545 546 546 547 546 550 547 548 547 549 550 551 550 552 552 553 552 554 554 555 555 556 561 563 541 542 561 562 538 539 535 536 535 537 556 557 530 531 564 565 564 566 564 567 567 568 568 571 571 573 571 593 573 574 574 576 576 579 576 577 579 580 579 581 581 582 581 583 583 584 583 585 585 586 585 577 593 595 574 575 593 594 571 572 568 569 568 570 577 578 586 587 586 588 586 589 563 564 596 597 596 598 596 599 599 600 600 603 603 605 603 625 605 606 606 608 608 611 608 609 611 612 611 613 613 614 613 615 615 616 615 617 617 618 617 609 625 627 606 607 625 626 603 604 600 601 600 602 609 610 618 619 618 620 618 621 595 596 628 629 628 630 628 631 631 632 632 635 635 637 635 657 637 638 638 640 640 643 640 641 643 644 643 645 645 646 645 647 647 648 647 649 649 650 649 641 657 659 638 639 657 658 635 636 632 633 632 634 641 642 650 651 650 652 650 653 627 628 660 661 660 662 660 663 663 664 664 667 667 669 667 690 669 670 670 672 672 673 672 685 673 674 673 683 674 675 675 676 675 679 676 677 676 678 679 680 679 681 681 682 681 683 683 684 684 685 690 692 670 671 690 691 667 668 664 665 664 666 685 686 659 660 693 694 693 695 693 696 696 697 697 700 700 702 700 722 702 703 703 705 705 708 705 706 708 709 708 710 710 711 710 712 712 713 712 714 714 715 714 706 722 724 703 704 722 723 700 701 697 698 697 699 706 707 715 716 715 717 715 718 692 693 725 726 725 727 725 728 728 729 729 732 732 734 732 755 734 735 735 737 737 738 737 750 738 739 738 748 739 740 740 741 740 744 741 742 741 743 744 745 744 746 746 747 746 748 748 749 749 750 755 757 735 736 755 756 732 733 729 730 729 731 750 751 724 725 758 759 758 760 758 761 761 762 762 765 765 767 765 785 767 768 768 770 770 773 770 771 773 774 773 775 775 776 776 777 777 778 777 779 776 780 780 771 785 787 768 769 785 786 765 766 762 763 762 764 780 781 771 772 757 758 788 789 788 790 788 791 791 792 792 795 795 797 795 817 797 798 798 800 800 801 800 812 801 802 801 810 802 803 803 805 805 806 806 807 807 808 807 809 806 810 810 811 811 812 817 819 798 799 817 818 795 796 792 793 792 794 812 813 803 804 787 788 820 821 820 822 820 823 823 824 824 827 827 829 827 850 829 830 830 832 832 833 832 845 833 834 833 843 834 835 835 836 835 839 836 837 836 838 839 840 839 841 841 842 841 843 843 844 844 845 850 852 830 831 850 851 827 828 824 825 824 826 845 846 819 820 853 854 853 855 853 856 856 857 857 860 860 862 860 883 862 863 863 865 865 866 865 878 866 867 866 876 867 868 868 869 868 872 869 870 869 871 872 873 872 874 874 875 874 876 876 877 877 878 883 885 863 864 883 884 860 861 857 858 857 859 878 879 852 853 885 886 23 24 23 25 23 26 9 23 53 54 53 55 53 56 39 53 85 86 85 87 85 88 69 85 118 119 118 120 118 121 101 118 148 149 148 150 148 151 134 148 180 181 180 182 180 183 164 180 210 211 210 212 210 213 196 210 242 243 242 244 242 245 226 242 274 275 274 276 274 277 258 274 306 307 306 308 306 309 290 306 336 337 336 338 336 339 322 336 368 369 368 370 368 371 352 368 398 399 398 400 398 401 384 398 428 429 428 430 428 431 414 428 460 461 460 462 460 463 443 460 493 494 493 495 493 496 476 493 525 526 525 527 525 528 509 525 558 559 558 560 558 561 541 558 590 591 590 592 590 593 574 590 622 623 622 624 622 625 606 622 654 655 654 656 654 657 638 654 687 688 687 689 687 690 670 687 719 720 719 721 719 722 703 719 752 753 752 754 752 755 735 752 782 783 782 784 782 785 768 782 814 815 814 816 814 817 798 814 847 848 847 849 847 850 830 847 880 881 880 882 880 883 863 880 1728 !NTHETA: angles 2 3 6 2 3 4 2 3 5 3 6 8 3 6 26 3 6 7 6 3 4 6 3 5 8 6 26 6 8 9 8 6 7 6 26 23 6 26 28 6 26 27 26 6 7 8 9 11 8 9 23 8 9 10 11 9 23 9 11 14 9 11 12 11 9 10 9 23 26 23 9 10 9 23 25 14 11 12 11 14 15 11 14 16 11 12 21 11 12 13 15 14 16 14 16 17 16 17 18 16 17 21 17 18 19 17 18 20 18 17 21 19 18 20 17 21 12 17 21 22 12 21 22 21 12 13 23 26 28 26 23 25 23 26 27 28 26 27 4 3 5 1 2 3 30 29 31 30 29 32 31 29 32 29 32 33 32 33 36 32 33 34 32 33 35 33 36 38 33 36 56 33 36 37 36 33 34 36 33 35 38 36 56 36 38 39 38 36 37 36 56 53 36 56 58 36 56 57 56 36 37 38 39 41 38 39 53 38 39 40 41 39 53 39 41 44 39 41 42 41 39 40 39 53 56 53 39 40 39 53 55 44 41 42 41 44 45 41 44 46 41 42 51 41 42 43 45 44 46 44 46 47 46 47 48 46 47 51 47 48 49 47 48 50 48 47 51 49 48 50 47 51 42 47 51 52 42 51 52 51 42 43 53 56 58 56 53 55 53 56 57 58 56 57 34 33 35 26 28 29 28 29 30 28 29 31 28 29 32 60 59 61 60 59 62 61 59 62 59 62 63 62 63 66 62 63 64 62 63 65 63 66 68 63 66 88 63 66 67 66 63 64 66 63 65 68 66 88 66 68 69 68 66 67 66 88 85 66 88 90 66 88 89 88 66 67 68 69 71 68 69 85 68 69 70 71 69 85 69 71 74 69 71 72 71 69 70 69 85 88 85 69 70 69 85 87 74 71 72 71 74 75 71 74 76 71 72 80 71 72 73 75 74 76 74 76 77 74 76 78 77 76 78 76 78 79 76 78 80 79 78 80 78 80 81 78 80 72 81 80 72 80 81 82 80 81 83 80 81 84 80 72 73 85 88 90 88 85 87 85 88 89 90 88 89 64 63 65 82 81 83 82 81 84 83 81 84 56 58 59 58 59 60 58 59 61 58 59 62 92 91 93 92 91 94 93 91 94 91 94 95 94 95 98 94 95 96 94 95 97 95 98 100 95 98 121 95 98 99 98 95 96 98 95 97 100 98 121 98 100 101 100 98 99 98 121 118 98 121 123 98 121 122 121 98 99 100 101 103 100 101 118 100 101 102 103 101 118 101 103 104 101 103 116 103 101 102 101 118 121 118 101 102 101 118 120 104 103 116 103 104 105 103 104 114 103 116 115 103 116 117 105 104 114 104 105 106 104 114 112 104 114 115 105 106 107 105 106 110 107 106 110 106 107 108 106 107 109 106 110 111 106 110 112 108 107 109 111 110 112 110 112 113 110 112 114 113 112 114 112 114 115 114 115 116 115 116 117 118 121 123 121 118 120 118 121 122 123 121 122 96 95 97 88 90 91 90 91 92 90 91 93 90 91 94 125 124 126 125 124 127 126 124 127 124 127 128 127 128 131 127 128 129 127 128 130 128 131 133 128 131 151 128 131 132 131 128 129 131 128 130 133 131 151 131 133 134 133 131 132 131 151 148 131 151 153 131 151 152 151 131 132 133 134 136 133 134 148 133 134 135 136 134 148 134 136 139 134 136 137 136 134 135 134 148 151 148 134 135 134 148 150 139 136 137 136 139 140 136 139 141 136 137 146 136 137 138 140 139 141 139 141 142 141 142 143 141 142 146 142 143 144 142 143 145 143 142 146 144 143 145 142 146 137 142 146 147 137 146 147 146 137 138 148 151 153 151 148 150 148 151 152 153 151 152 129 128 130 121 123 124 123 124 125 123 124 126 123 124 127 155 154 156 155 154 157 156 154 157 154 157 158 157 158 161 157 158 159 157 158 160 158 161 163 158 161 183 158 161 162 161 158 159 161 158 160 163 161 183 161 163 164 163 161 162 161 183 180 161 183 185 161 183 184 183 161 162 163 164 166 163 164 180 163 164 165 166 164 180 164 166 167 164 166 178 166 164 165 164 180 183 180 164 165 164 180 182 167 166 178 166 167 168 166 167 176 166 178 177 166 178 179 168 167 176 167 168 169 167 176 172 167 176 177 168 169 171 168 169 170 169 171 172 171 169 170 171 172 173 171 172 176 172 173 174 172 173 175 173 172 176 174 173 175 172 176 177 176 177 178 177 178 179 180 183 185 183 180 182 180 183 184 185 183 184 159 158 160 151 153 154 153 154 155 153 154 156 153 154 157 187 186 188 187 186 189 188 186 189 186 189 190 189 190 193 189 190 191 189 190 192 190 193 195 190 193 213 190 193 194 193 190 191 193 190 192 195 193 213 193 195 196 195 193 194 193 213 210 193 213 215 193 213 214 213 193 194 195 196 198 195 196 210 195 196 197 198 196 210 196 198 201 196 198 199 198 196 197 196 210 213 210 196 197 196 210 212 201 198 199 198 201 202 198 201 203 198 199 208 198 199 200 202 201 203 201 203 204 203 204 205 203 204 208 204 205 206 204 205 207 205 204 208 206 205 207 204 208 199 204 208 209 199 208 209 208 199 200 210 213 215 213 210 212 210 213 214 215 213 214 191 190 192 183 185 186 185 186 187 185 186 188 185 186 189 217 216 218 217 216 219 218 216 219 216 219 220 219 220 223 219 220 221 219 220 222 220 223 225 220 223 245 220 223 224 223 220 221 223 220 222 225 223 245 223 225 226 225 223 224 223 245 242 223 245 247 223 245 246 245 223 224 225 226 228 225 226 242 225 226 227 228 226 242 226 228 229 226 228 240 228 226 227 226 242 245 242 226 227 226 242 244 229 228 240 228 229 230 228 229 238 228 240 239 228 240 241 230 229 238 229 230 231 229 238 234 229 238 239 230 231 233 230 231 232 231 233 234 233 231 232 233 234 235 233 234 238 234 235 236 234 235 237 235 234 238 236 235 237 234 238 239 238 239 240 239 240 241 242 245 247 245 242 244 242 245 246 247 245 246 221 220 222 213 215 216 215 216 217 215 216 218 215 216 219 249 248 250 249 248 251 250 248 251 248 251 252 251 252 255 251 252 253 251 252 254 252 255 257 252 255 277 252 255 256 255 252 253 255 252 254 257 255 277 255 257 258 257 255 256 255 277 274 255 277 279 255 277 278 277 255 256 257 258 260 257 258 274 257 258 259 260 258 274 258 260 261 258 260 272 260 258 259 258 274 277 274 258 259 258 274 276 261 260 272 260 261 262 260 261 270 260 272 271 260 272 273 262 261 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150 164 180 181 183 180 181 181 180 182 196 210 211 213 210 211 211 210 212 226 242 243 245 242 243 243 242 244 258 274 275 277 274 275 275 274 276 290 306 307 309 306 307 307 306 308 322 336 337 339 336 337 337 336 338 352 368 369 371 368 369 369 368 370 384 398 399 401 398 399 399 398 400 414 428 429 431 428 429 429 428 430 443 460 461 463 460 461 461 460 462 476 493 494 496 493 494 494 493 495 509 525 526 528 525 526 526 525 527 541 558 559 561 558 559 559 558 560 574 590 591 593 590 591 591 590 592 606 622 623 625 622 623 623 622 624 638 654 655 657 654 655 655 654 656 670 687 688 690 687 688 688 687 689 703 719 720 722 719 720 720 719 721 735 752 753 755 752 753 753 752 754 768 782 783 785 782 783 783 782 784 798 814 815 817 814 815 815 814 816 830 847 848 850 847 848 848 847 849 863 880 881 883 880 881 881 880 882 738 !NPHI: dihedrals 2 3 6 8 2 3 6 26 8 9 11 14 8 9 23 26 23 26 6 8 26 6 8 9 6 8 9 23 3 6 26 28 8 6 26 28 8 6 26 27 8 9 23 25 6 8 9 10 9 8 6 7 26 6 3 4 26 6 3 5 1 2 3 6 29 32 33 36 32 33 36 38 32 33 36 56 38 39 41 44 38 39 53 56 53 56 36 38 56 36 38 39 36 38 39 53 33 36 56 58 38 36 56 58 38 36 56 57 38 39 53 55 36 38 39 40 39 38 36 37 56 36 33 34 56 36 33 35 28 29 32 33 28 29 32 33 6 26 28 29 26 28 29 32 26 28 29 32 72 80 81 82 72 80 81 83 72 80 81 84 59 62 63 66 62 63 66 68 62 63 66 88 68 69 71 74 68 69 85 88 85 88 66 68 88 66 68 69 66 68 69 85 63 66 88 90 68 66 88 90 68 66 88 89 68 69 85 87 66 68 69 70 69 68 66 67 88 66 63 64 88 66 63 65 58 59 62 63 58 59 62 63 36 56 58 59 56 58 59 62 56 58 59 62 91 94 95 98 94 95 98 100 94 95 98 121 100 101 103 104 100 101 118 121 118 121 98 100 121 98 100 101 98 100 101 118 95 98 121 123 100 98 121 123 100 98 121 122 100 101 118 120 98 100 101 102 101 100 98 99 121 98 95 96 121 98 95 97 90 91 94 95 90 91 94 95 66 88 90 91 88 90 91 94 88 90 91 94 124 127 128 131 127 128 131 133 127 128 131 151 133 134 136 139 133 134 148 151 148 151 131 133 151 131 133 134 131 133 134 148 128 131 151 153 133 131 151 153 133 131 151 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663 706 714 715 716 706 714 715 717 706 714 715 718 693 696 697 700 696 697 700 702 696 697 700 722 702 703 705 708 702 703 719 722 719 722 700 702 722 700 702 703 700 702 703 719 697 700 722 724 702 700 722 724 702 700 722 723 702 703 719 721 700 702 703 704 703 702 700 701 722 700 697 698 722 700 697 699 692 693 696 697 692 693 696 697 667 690 692 693 690 692 693 696 690 692 693 696 725 728 729 732 728 729 732 734 728 729 732 755 734 735 737 738 734 735 752 755 752 755 732 734 755 732 734 735 732 734 735 752 729 732 755 757 734 732 755 757 734 732 755 756 734 735 752 754 732 734 735 736 735 734 732 733 755 732 729 730 755 732 729 731 724 725 728 729 724 725 728 729 700 722 724 725 722 724 725 728 722 724 725 728 758 761 762 765 761 762 765 767 761 762 765 785 767 768 770 773 767 768 782 785 782 785 765 767 785 765 767 768 765 767 768 782 762 765 785 787 767 765 785 787 767 765 785 786 767 768 782 784 765 767 768 769 768 767 765 766 785 765 762 763 785 765 762 764 757 758 761 762 757 758 761 762 732 755 757 758 755 757 758 761 755 757 758 761 788 791 792 795 791 792 795 797 791 792 795 817 797 798 800 801 797 798 814 817 814 817 795 797 817 795 797 798 795 797 798 814 792 795 817 819 797 795 817 819 797 795 817 818 797 798 814 816 795 797 798 799 798 797 795 796 817 795 792 793 817 795 792 794 787 788 791 792 787 788 791 792 765 785 787 788 785 787 788 791 785 787 788 791 820 823 824 827 823 824 827 829 823 824 827 850 829 830 832 833 829 830 847 850 847 850 827 829 850 827 829 830 827 829 830 847 824 827 850 852 829 827 850 852 829 827 850 851 829 830 847 849 827 829 830 831 830 829 827 828 850 827 824 825 850 827 824 826 819 820 823 824 819 820 823 824 795 817 819 820 817 819 820 823 817 819 820 823 853 856 857 860 856 857 860 862 856 857 860 883 862 863 865 866 862 863 880 883 880 883 860 862 883 860 862 863 860 862 863 880 857 860 883 885 862 860 883 885 862 860 883 884 862 863 880 882 860 862 863 864 863 862 860 861 883 860 857 858 883 860 857 859 852 853 856 857 852 853 856 857 827 850 852 853 850 852 853 856 850 852 853 856 860 883 885 886 8 9 23 24 23 26 6 8 8 9 23 26 9 23 26 6 9 23 26 28 38 39 53 54 53 56 36 38 38 39 53 56 39 53 56 36 39 53 56 58 68 69 85 86 85 88 66 68 68 69 85 88 69 85 88 66 69 85 88 90 100 101 118 119 118 121 98 100 100 101 118 121 101 118 121 98 101 118 121 123 133 134 148 149 148 151 131 133 133 134 148 151 134 148 151 131 134 148 151 153 163 164 180 181 180 183 161 163 163 164 180 183 164 180 183 161 164 180 183 185 195 196 210 211 210 213 193 195 195 196 210 213 196 210 213 193 196 210 213 215 225 226 242 243 242 245 223 225 225 226 242 245 226 242 245 223 226 242 245 247 257 258 274 275 274 277 255 257 257 258 274 277 258 274 277 255 258 274 277 279 289 290 306 307 306 309 287 289 289 290 306 309 290 306 309 287 290 306 309 311 321 322 336 337 336 339 319 321 321 322 336 339 322 336 339 319 322 336 339 341 351 352 368 369 368 371 349 351 351 352 368 371 352 368 371 349 352 368 371 373 383 384 398 399 398 401 381 383 383 384 398 401 384 398 401 381 384 398 401 403 413 414 428 429 428 431 411 413 413 414 428 431 414 428 431 411 414 428 431 433 442 443 460 461 460 463 440 442 442 443 460 463 443 460 463 440 443 460 463 465 475 476 493 494 493 496 473 475 475 476 493 496 476 493 496 473 476 493 496 498 508 509 525 526 525 528 506 508 508 509 525 528 509 525 528 506 509 525 528 530 540 541 558 559 558 561 538 540 540 541 558 561 541 558 561 538 541 558 561 563 573 574 590 591 590 593 571 573 573 574 590 593 574 590 593 571 574 590 593 595 605 606 622 623 622 625 603 605 605 606 622 625 606 622 625 603 606 622 625 627 637 638 654 655 654 657 635 637 637 638 654 657 638 654 657 635 638 654 657 659 669 670 687 688 687 690 667 669 669 670 687 690 670 687 690 667 670 687 690 692 702 703 719 720 719 722 700 702 702 703 719 722 703 719 722 700 703 719 722 724 734 735 752 753 752 755 732 734 734 735 752 755 735 752 755 732 735 752 755 757 767 768 782 783 782 785 765 767 767 768 782 785 768 782 785 765 768 782 785 787 797 798 814 815 814 817 795 797 797 798 814 817 798 814 817 795 798 814 817 819 829 830 847 848 847 850 827 829 829 830 847 850 830 847 850 827 830 847 850 852 862 863 880 881 880 883 860 862 862 863 880 883 863 880 883 860 863 880 883 885 478 !NIMPHI: impropers 21 17 18 19 9 14 12 11 15 11 16 14 18 16 21 17 11 14 16 17 14 16 17 21 16 17 21 12 17 21 12 11 21 12 11 14 12 11 14 16 20 17 19 18 13 11 21 12 22 17 12 21 51 47 48 49 39 44 42 41 45 41 46 44 48 46 51 47 41 44 46 47 44 46 47 51 46 47 51 42 47 51 42 41 51 42 41 44 42 41 44 46 50 47 49 48 43 41 51 42 52 47 42 51 69 74 72 71 75 71 76 74 77 74 78 76 79 76 80 78 81 78 72 80 71 74 76 78 74 76 78 80 76 78 80 72 78 80 72 71 80 72 71 74 72 71 74 76 73 71 80 72 105 106 107 108 116 104 114 110 116 114 104 106 105 104 114 115 112 114 104 103 101 104 116 103 103 104 114 115 104 114 115 116 114 115 116 103 115 116 103 104 116 103 104 114 107 105 110 106 111 106 112 110 113 110 114 112 104 105 106 110 105 106 110 112 106 110 112 114 110 112 114 104 112 114 104 105 114 104 105 106 109 108 106 107 117 115 103 116 146 142 143 144 134 139 137 136 140 136 141 139 143 141 146 142 136 139 141 142 139 141 142 146 141 142 146 137 142 146 137 136 146 137 136 139 137 136 139 141 145 142 144 143 138 136 146 137 147 142 137 146 176 172 173 174 178 167 176 171 178 176 167 169 168 167 176 177 172 176 167 166 164 167 178 166 166 167 176 177 167 176 177 178 176 177 178 166 177 178 166 167 178 166 167 176 173 171 176 172 175 172 174 173 167 168 169 171 168 169 171 172 169 171 172 176 171 172 176 167 172 176 167 168 176 167 168 169 179 177 166 178 170 171 168 169 208 204 205 206 196 201 199 198 202 198 203 201 205 203 208 204 198 201 203 204 201 203 204 208 203 204 208 199 204 208 199 198 208 199 198 201 199 198 201 203 207 204 206 205 200 198 208 199 209 204 199 208 238 234 235 236 240 229 238 233 240 238 229 231 230 229 238 239 234 238 229 228 226 229 240 228 228 229 238 239 229 238 239 240 238 239 240 228 239 240 228 229 240 228 229 238 235 233 238 234 237 234 236 235 229 230 231 233 230 231 233 234 231 233 234 238 233 234 238 229 234 238 229 230 238 229 230 231 241 239 228 240 232 233 230 231 270 266 267 268 272 261 270 265 272 270 261 263 262 261 270 271 266 270 261 260 258 261 272 260 260 261 270 271 261 270 271 272 270 271 272 260 271 272 260 261 272 260 261 270 267 265 270 266 269 266 268 267 261 262 263 265 262 263 265 266 263 265 266 270 265 266 270 261 266 270 261 262 270 261 262 263 273 271 260 272 264 265 262 263 302 298 299 300 304 293 302 297 304 302 293 295 294 293 302 303 298 302 293 292 290 293 304 292 292 293 302 303 293 302 303 304 302 303 304 292 303 304 292 293 304 292 293 302 299 297 302 298 301 298 300 299 293 294 295 297 294 295 297 298 295 297 298 302 297 298 302 293 298 302 293 294 302 293 294 295 305 303 292 304 296 297 294 295 334 330 331 332 322 327 325 324 328 324 329 327 331 329 334 330 324 327 329 330 327 329 330 334 329 330 334 325 330 334 325 324 334 325 324 327 325 324 327 329 333 330 332 331 326 324 334 325 335 330 325 334 364 360 361 362 366 355 364 359 366 364 355 357 356 355 364 365 360 364 355 354 352 355 366 354 354 355 364 365 355 364 365 366 364 365 366 354 365 366 354 355 366 354 355 364 361 359 364 360 363 360 362 361 355 356 357 359 356 357 359 360 357 359 360 364 359 360 364 355 360 364 355 356 364 355 356 357 367 365 354 366 358 359 356 357 396 392 393 394 384 389 387 386 390 386 391 389 393 391 396 392 386 389 391 392 389 391 392 396 391 392 396 387 392 396 387 386 396 387 386 389 387 386 389 391 395 392 394 393 388 386 396 387 397 392 387 396 426 422 423 424 414 419 417 416 420 416 421 419 423 421 426 422 416 419 421 422 419 421 422 426 421 422 426 417 422 426 417 416 426 417 416 419 417 416 419 421 425 422 424 423 418 416 426 417 427 422 417 426 447 448 449 450 458 446 456 452 458 456 446 448 447 446 456 457 454 456 446 445 443 446 458 445 445 446 456 457 446 456 457 458 456 457 458 445 457 458 445 446 458 445 446 456 449 447 452 448 453 448 454 452 455 452 456 454 446 447 448 452 447 448 452 454 448 452 454 456 452 454 456 446 454 456 446 447 456 446 447 448 451 450 448 449 459 457 445 458 480 481 482 483 491 479 489 485 491 489 479 481 480 479 489 490 487 489 479 478 476 479 491 478 478 479 489 490 479 489 490 491 489 490 491 478 490 491 478 479 491 478 479 489 482 480 485 481 486 481 487 485 488 485 489 487 479 480 481 485 480 481 485 487 481 485 487 489 485 487 489 479 487 489 479 480 489 479 480 481 484 483 481 482 492 490 478 491 509 514 512 511 515 511 516 514 517 514 518 516 519 516 520 518 521 518 512 520 511 514 516 518 514 516 518 520 516 518 520 512 518 520 512 511 520 512 511 514 512 511 514 516 513 511 520 512 545 546 547 548 556 544 554 550 556 554 544 546 545 544 554 555 552 554 544 543 541 544 556 543 543 544 554 555 544 554 555 556 554 555 556 543 555 556 543 544 556 543 544 554 547 545 550 546 551 546 552 550 553 550 554 552 544 545 546 550 545 546 550 552 546 550 552 554 550 552 554 544 552 554 544 545 554 544 545 546 549 548 546 547 557 555 543 556 574 579 577 576 580 576 581 579 582 579 583 581 584 581 585 583 586 583 577 585 576 579 581 583 579 581 583 585 581 583 585 577 583 585 577 576 585 577 576 579 577 576 579 581 578 576 585 577 606 611 609 608 612 608 613 611 614 611 615 613 616 613 617 615 618 615 609 617 608 611 613 615 611 613 615 617 613 615 617 609 615 617 609 608 617 609 608 611 609 608 611 613 610 608 617 609 638 643 641 640 644 640 645 643 646 643 647 645 648 645 649 647 650 647 641 649 640 643 645 647 643 645 647 649 645 647 649 641 647 649 641 640 649 641 640 643 641 640 643 645 642 640 649 641 674 675 676 677 685 673 683 679 685 683 673 675 674 673 683 684 681 683 673 672 670 673 685 672 672 673 683 684 673 683 684 685 683 684 685 672 684 685 672 673 685 672 673 683 676 674 679 675 680 675 681 679 682 679 683 681 673 674 675 679 674 675 679 681 675 679 681 683 679 681 683 673 681 683 673 674 683 673 674 675 678 677 675 676 686 684 672 685 703 708 706 705 709 705 710 708 711 708 712 710 713 710 714 712 715 712 706 714 705 708 710 712 708 710 712 714 710 712 714 706 712 714 706 705 714 706 705 708 706 705 708 710 707 705 714 706 739 740 741 742 750 738 748 744 750 748 738 740 739 738 748 749 746 748 738 737 735 738 750 737 737 738 748 749 738 748 749 750 748 749 750 737 749 750 737 738 750 737 738 748 741 739 744 740 745 740 746 744 747 744 748 746 738 739 740 744 739 740 744 746 740 744 746 748 744 746 748 738 746 748 738 739 748 738 739 740 743 742 740 741 751 749 737 750 780 776 777 778 768 773 771 770 774 770 775 773 777 775 780 776 770 773 775 776 773 775 776 780 775 776 780 771 776 780 771 770 780 771 770 773 771 770 773 775 779 776 778 777 772 770 780 771 781 776 771 780 810 806 807 808 812 801 810 805 812 810 801 803 802 801 810 811 806 810 801 800 798 801 812 800 800 801 810 811 801 810 811 812 810 811 812 800 811 812 800 801 812 800 801 810 807 805 810 806 809 806 808 807 801 802 803 805 802 803 805 806 803 805 806 810 805 806 810 801 806 810 801 802 810 801 802 803 813 811 800 812 804 805 802 803 834 835 836 837 845 833 843 839 845 843 833 835 834 833 843 844 841 843 833 832 830 833 845 832 832 833 843 844 833 843 844 845 843 844 845 832 844 845 832 833 845 832 833 843 836 834 839 835 840 835 841 839 842 839 843 841 833 834 835 839 834 835 839 841 835 839 841 843 839 841 843 833 841 843 833 834 843 833 834 835 838 837 835 836 846 844 832 845 867 868 869 870 878 866 876 872 878 876 866 868 867 866 876 877 874 876 866 865 863 866 878 865 865 866 876 877 866 876 877 878 876 877 878 865 877 878 865 866 878 865 866 876 869 867 872 868 873 868 874 872 875 872 876 874 866 867 868 872 867 868 872 874 868 872 874 876 872 874 876 866 874 876 866 867 876 866 867 868 871 870 868 869 879 877 865 878 62 !NDON: donors 18 20 18 19 2 1 48 50 48 49 76 77 107 108 107 109 110 111 143 145 143 144 173 174 173 175 205 207 205 206 235 236 235 237 267 268 267 269 299 300 299 301 331 333 331 332 361 362 361 363 393 395 393 394 423 425 423 424 433 434 449 450 449 451 452 453 436 435 482 483 482 484 485 486 516 517 547 548 547 549 550 551 581 582 613 614 645 646 676 677 676 678 679 680 710 711 741 742 741 743 744 745 777 779 777 778 807 808 807 809 836 837 836 838 839 840 869 870 869 871 872 873 885 886 206 !NACC: acceptors 15 14 16 0 28 0 8 0 2 0 45 44 46 0 30 29 31 29 58 0 38 0 32 0 75 74 79 78 60 59 61 59 90 0 68 0 62 0 113 112 105 0 115 0 92 91 93 91 123 0 100 0 94 0 140 139 141 0 125 124 126 124 153 0 133 0 127 0 168 0 171 0 177 0 155 154 156 154 185 0 163 0 157 0 202 201 203 0 187 186 188 186 215 0 195 0 189 0 230 0 233 0 239 0 217 216 218 216 247 0 225 0 219 0 262 0 265 0 271 0 249 248 250 248 279 0 257 0 251 0 294 0 297 0 303 0 281 280 282 280 311 0 289 0 283 0 328 327 329 0 313 312 314 312 341 0 321 0 315 0 356 0 359 0 365 0 343 342 344 342 373 0 351 0 345 0 390 389 391 0 375 374 376 374 403 0 383 0 377 0 420 419 421 0 405 404 406 404 433 0 413 0 407 0 455 454 447 0 457 0 465 0 442 0 436 0 488 487 480 0 490 0 467 466 468 466 498 0 475 0 469 0 515 514 519 518 500 499 501 499 530 0 508 0 502 0 553 552 545 0 555 0 532 531 533 531 563 0 540 0 534 0 580 579 584 583 565 564 566 564 595 0 573 0 567 0 612 611 616 615 597 596 598 596 627 0 605 0 599 0 644 643 648 647 629 628 630 628 659 0 637 0 631 0 682 681 674 0 684 0 661 660 662 660 692 0 669 0 663 0 709 708 713 712 694 693 695 693 724 0 702 0 696 0 747 746 739 0 749 0 726 725 727 725 757 0 734 0 728 0 774 773 775 0 759 758 760 758 787 0 767 0 761 0 802 0 805 0 811 0 789 788 790 788 819 0 797 0 791 0 842 841 834 0 844 0 821 820 822 820 852 0 829 0 823 0 875 874 867 0 877 0 854 853 855 853 885 0 862 0 856 0 84 !NNB 17 16 21 47 46 51 78 76 80 110 112 114 142 141 146 171 172 176 204 203 208 233 234 238 265 266 270 297 298 302 330 329 334 359 360 364 392 391 396 422 421 426 452 454 456 485 487 489 518 516 520 550 552 554 583 581 585 615 613 617 647 645 649 679 681 683 712 710 714 744 746 748 776 775 780 805 806 810 839 841 843 872 874 876 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 46 47 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 49 50 50 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 52 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 61 62 62 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 64 65 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 67 68 68 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 70 71 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 73 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 76 77 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 79 80 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 82 83 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 288 0 !NGRP 0 0 0 3 0 0 5 0 0 10 0 0 13 0 0 15 0 0 17 0 0 20 0 0 22 0 0 25 0 0 27 0 0 32 0 0 35 0 0 40 0 0 43 0 0 45 0 0 47 0 0 50 0 0 52 0 0 55 0 0 57 0 0 62 0 0 65 0 0 70 0 0 73 0 0 75 0 0 77 0 0 79 0 0 84 0 0 87 0 0 89 0 0 94 0 0 97 0 0 102 0 0 104 0 0 106 0 0 109 0 0 111 0 0 113 0 0 117 0 0 120 0 0 122 0 0 127 0 0 130 0 0 135 0 0 138 0 0 140 0 0 142 0 0 145 0 0 147 0 0 150 0 0 152 0 0 157 0 0 160 0 0 165 0 0 167 0 0 170 0 0 172 0 0 175 0 0 179 0 0 182 0 0 184 0 0 189 0 0 192 0 0 197 0 0 200 0 0 202 0 0 204 0 0 207 0 0 209 0 0 212 0 0 214 0 0 219 0 0 222 0 0 227 0 0 229 0 0 232 0 0 234 0 0 237 0 0 241 0 0 244 0 0 246 0 0 251 0 0 254 0 0 259 0 0 261 0 0 264 0 0 266 0 0 269 0 0 273 0 0 276 0 0 278 0 0 283 0 0 286 0 0 291 0 0 293 0 0 296 0 0 298 0 0 301 0 0 305 0 0 308 0 0 310 0 0 315 0 0 318 0 0 323 0 0 326 0 0 328 0 0 330 0 0 333 0 0 335 0 0 338 0 0 340 0 0 345 0 0 348 0 0 353 0 0 355 0 0 358 0 0 360 0 0 363 0 0 367 0 0 370 0 0 372 0 0 377 0 0 380 0 0 385 0 0 388 0 0 390 0 0 392 0 0 395 0 0 397 0 0 400 0 0 402 0 0 407 0 0 410 0 0 415 0 0 418 0 0 420 0 0 422 0 0 425 0 0 427 0 0 430 0 0 434 0 0 437 0 0 439 0 0 444 0 0 446 0 0 448 0 0 451 0 0 453 0 0 455 0 0 459 0 0 462 0 0 464 0 0 469 0 0 472 0 0 477 0 0 479 0 0 481 0 0 484 0 0 486 0 0 488 0 0 492 0 0 495 0 0 497 0 0 502 0 0 505 0 0 510 0 0 513 0 0 515 0 0 517 0 0 519 0 0 524 0 0 527 0 0 529 0 0 534 0 0 537 0 0 542 0 0 544 0 0 546 0 0 549 0 0 551 0 0 553 0 0 557 0 0 560 0 0 562 0 0 567 0 0 570 0 0 575 0 0 578 0 0 580 0 0 582 0 0 584 0 0 589 0 0 592 0 0 594 0 0 599 0 0 602 0 0 607 0 0 610 0 0 612 0 0 614 0 0 616 0 0 621 0 0 624 0 0 626 0 0 631 0 0 634 0 0 639 0 0 642 0 0 644 0 0 646 0 0 648 0 0 653 0 0 656 0 0 658 0 0 663 0 0 666 0 0 671 0 0 673 0 0 675 0 0 678 0 0 680 0 0 682 0 0 686 0 0 689 0 0 691 0 0 696 0 0 699 0 0 704 0 0 707 0 0 709 0 0 711 0 0 713 0 0 718 0 0 721 0 0 723 0 0 728 0 0 731 0 0 736 0 0 738 0 0 740 0 0 743 0 0 745 0 0 747 0 0 751 0 0 754 0 0 756 0 0 761 0 0 764 0 0 769 0 0 772 0 0 774 0 0 776 0 0 779 0 0 781 0 0 784 0 0 786 0 0 791 0 0 794 0 0 799 0 0 801 0 0 804 0 0 806 0 0 809 0 0 813 0 0 816 0 0 818 0 0 823 0 0 826 0 0 831 0 0 833 0 0 835 0 0 838 0 0 840 0 0 842 0 0 846 0 0 849 0 0 851 0 0 856 0 0 859 0 0 864 0 0 866 0 0 868 0 0 871 0 0 873 0 0 875 0 0 879 0 0 882 0 0 end param remark NUCLEIC ACID PARAMETER FILE CREATION RUN remark >>>NO WARRANTY EXPRESSED OR IMPLIED<<< remark remark ALL HYDROGEN NUCLEIC ACID PARAMETER FILE. remark DERIVED FROM PARMDNA8. LN and MP 1984 remark H-bond wells made 0.5 kcal deeper to improve basepair energies 8/20/84/ln remark H stretch & bend constants from URACIL normal mode fit. remark Magnesium (fudge) and spermine included. remark all references to water removed, ATB, 3-JAN-85 remark ALL IMPROPERS force constants increased to 500 to remark ensure perfect planes and chirality: GMC 1987 remark DIHEDRAL force constants that keep purin rings parallel remark increased to 500 (MN 7-NOV-86) remark includes parameters for purine GMC 1987 set echo=false end evaluate ($kbon = 1000) ! kcal / mol-A^2 evaluate ($kang = 500) ! kcal / mol-rad^2 evaluate ($kchi = 500) ! kcal / mol-rad^2 evaluate ($kmtyl = 500) evaluate ($kmene = 500) evaluate ($kback = 500) evaluate ($kssbon = 500) evaluate ($kx.sang = 500) evaluate ($kimpr = 500) ! kcal / mol-rad^2 evaluate ($kdih = 1) ! kcal / mol-rad^2 bond XH XNA $kbon 1.0100 ! URA bond XH XNS $kbon 1.0100 ! INFERENCE bond XH XNH3 $kbon 1.04 ! -"- AND DISTANCE FROM PARAM7 bond XH XOH2 $kbon 0.96 bond XH2 XN2 $kbon 1.0100 ! Infer. bond XHO XOH $kbon 0.9600 ! PARAM7 (IR stretch 3400 cm-1) bond XHO XOS $kbon 0.9600 bond XH XCE $kbon 1.09! CH R0 from RKR K from DEP opt. bond XH XCF $kbon 1.09 bond XH XC2 $kbon 1.09 bond XH XC3 $kbon 1.09 bond YH YC2 $kbon 1.09 bond XH XCH $kbon 1.09 bond XP XO2 $kbon 1.4800 ! DEP bond XP XOS $kbon 1.6100 ! DEP bond XP XOH $kbon 1.6100 ! Infer. bond XOS XC2 $kbon 1.4300 ! DEP bond XOS XCH $kbon 1.4300 ! Infer. bond XO XC $kbon 1.2290 ! URA bond XOH XC2 $kbon 1.4300 bond XOH XCH $kbon 1.4300 bond XC2 XCH $kbon 1.5250 bond YC2 XCH $kbon 1.5250 bond XC2 XC2 $kbon 1.5250 bond XCH XCH $kbon 1.5250 bond XC3 XCH $kbon 1.5250 bond XC3 XC2 $kbon 1.5250 ! DEP bond XCB XCB $kbon 1.3700 ! similar to CF=CF bond XCA XCB $kbon 1.4040 ! Infer. from URA bond XCE XCB $kbon 1.4040 ! Infer. from URA bond XC XCB $kbon 1.4190 bond XCF XC $kbon 1.4440 ! URA bond XCF XCA $kbon 1.4330 bond XCF XCF $kbon 1.3500 ! URA bond XC XCS $kbon 1.4440 bond XCS XC3 $kbon 1.5250 bond XCS XCF $kbon 1.3430 bond XNS XCH $kbon 1.4750 bond XNS XCB $kbon 1.3740 bond XNS XCE $kbon 1.3710 bond XNS XC $kbon 1.3830 bond XNS XCF $kbon 1.3650 bond XNC XCB $kbon 1.3540 bond XNC XCE $kbon 1.3240 bond XNC XCA $kbon 1.3390 bond XNC XC $kbon 1.3580 bond XN2 XCA $kbon 1.3330 bond XNB XCB $kbon 1.3910 bond XNB XCE $kbon 1.3040 bond XNA XCA $kbon 1.3810 bond XNA XC $kbon 1.3880 bond XNH2E XCH $kbon 1.49 ! FROM PARAM3 bond XBR XCS $kbon 1.880 angle XH XCE XNC $kang 120.0 angle XH XCE XCB $kang 120.0 angle XH XCA XNC $kang 120.0 angle XH XCE XNS $kang 120.0 angle XH XCE XNB $kang 120.0 angle XH XCF XCA $kang 120.0 angle XH XCF XCF $kang 120.0 angle XH XCF XNS $kang 120.0 angle XH XCF XCS $kang 120.0 angle XH XCF XC $kang 120.0 angle XH XC3 XCS $kang 109.47 angle XH XC3 XCH $kang 109.47 angle XH XC3 XOS $kang 109.47 ! FOR DMP angle XH XC3 XH $kang 109.47 angle XH XCH XH $kang 109.47 angle XH XCH XC3 $kang 109.47 angle XH XCH XCH $kang 109.47 angle XH XCH XC2 $kang 109.47 angle XH XCH XOS $kang 109.47 angle XH XCH XOH $kang 109.47 angle XH XCH XNS $kang 109.47 angle XH XCH XNH2E $kang 109.47 angle XH XC2 XCH $kang 109.47 angle XH XC2 XC2 $kang 109.47 angle XH XC2 XC3 $kang 109.47 angle XH XC2 XOS $kang 109.47 angle XH XC2 XOH $kang 109.47 angle XH XC2 XH $kang 109.47 angle XP XOS XC2 $kang 120.5000 ! DEP angle XP XOS XC3 $kang 120.5000 ! Guess (inferred from P-OS-C2) /LN angle XCH XOS XCH $kang 109.7000 angle XP XOS XCH $kang 120.5000 angle XHO XOS XCH $kang 107.3000 angle XHO XOS XC2 $kang 107.3000 angle XHO XOH XCH $kang 107.3000 angle XHO XOH XC2 $kang 107.3000 angle XHO XOH XP $kang 107.3000 angle XOS XP XOS $kang 102.6000 ! DEP angle XOH XP XOS $kang 102.6000 angle XOS XP XO2 $kang 108.2300 ! DEP angle XOH XP XO2 $kang 108.2300 angle XO2 XP XO2 $kang 119.9000 ! DEP angle XC XNA XH $kang 116.5000 ! URA angle XC XNA XC $kang 126.4000 ! URA angle XCA XNA XH $kang 119.3000 ! Infer. angle XCA XNA XC $kang 125.2000 ! Infer. angle XCB XNB XCE $kang 103.8000 angle XCB XNC XCE $kang 111.0000 angle XCA XNC XCE $kang 118.6000 angle XCE XNC XCE $kang 118.6000 angle XC XNC XCA $kang 120.5000 angle XCA XNC XCB $kang 112.2000 angle XCA XN2 XH2 $kang 120.0000 angle XH2 XN2 XH2 $kang 120.0000 angle XCH XNS XCB $kang 125.8000 angle XCH XNS XCE $kang 128.8000 angle XCB XNS XCE $kang 105.4000 ! Infer. angle XC XNS XCH $kang 117.6000 angle XCF XNS XCH $kang 121.2000 angle XC XNS XCF $kang 121.6000 ! Infer. angle XC XNS XH $kang 119.3000 angle XCB XNS XH $kang 119.3000 angle XCE XNS XH $kang 119.3000 angle XCF XNS XH $kang 119.3000 angle XH XNH3 XH $kang 109.5 ! FROM PARAM7 angle XH XNH3 XC2 $kang 109.5 angle XC2 XNH3 XC2 $kang 109.5 angle XNS XC XO $kang 120.9000 angle XNA XC XO $kang 120.6000 angle XCB XC XO $kang 128.8000 angle XNC XC XO $kang 122.5000 angle XCF XC XO $kang 125.3000 angle XCS XC XO $kang 125.3000 angle XCF XC XNA $kang 114.1000 angle XCS XC XNA $kang 114.1000 angle XNS XC XNA $kang 115.4000 angle XCB XC XNA $kang 111.3000 angle XNS XC XNC $kang 118.6000 angle XN2 XCA XNB $kang 118.3000 angle XN2 XCA XNC $kang 119.8000 angle XCB XCA XNC $kang 117.3000 angle XCB XCE XNC $kang 117.3000 angle XCB XCA XN2 $kang 123.5000 angle XCF XCA XNC $kang 121.5000 angle XN2 XCA XCF $kang 120.1000 angle XNC XCA XNA $kang 123.3000 angle XN2 XCA XNA $kang 116.0000 angle XCB XCB XNS $kang 106.2000 angle XNC XCB XNS $kang 126.0000 angle XNC XCB XCB $kang 127.7000 angle XCA XCB XNB $kang 132.4000 angle XCE XCB XNB $kang 132.4000 angle XCA XCB XCB $kang 117.3000 angle XCE XCB XCB $kang 117.3000 angle XCB XCB XNB $kang 110.4000 angle XC XCB XNB $kang 130.0000 angle XC XCB XCB $kang 119.2000 angle XNC XCE XNC $kang 129.1000 angle XNB XCE XNS $kang 113.9000 angle XNS XCF XCF $kang 121.2000 angle XNA XCF XCF $kang 121.2000 ! URA angle XCA XCF XCF $kang 117.0000 ! DEP infer. angle XCS XCF XNS $kang 121.2000 angle XC XCF XCF $kang 120.7000 angle XC2 XCH XOS $kang 110.0 angle XC2 XCH XOH $kang 111.0000 angle XCH XCH XOH $kang 111.0000 angle XC2 XCH XCH $kang 114.7000 angle XCH XCH XCH $kang 102.9500 angle XCH XCH XOS $kang 108.1000 angle XC3 XCH XOS $kang 111.0000 angle XOS XCH XNS $kang 107.8000 angle XC2 XCH XNS $kang 114.2000 angle XCH XCH XNS $kang 114.2000 angle XC2 XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XCH XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XOS XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XC3 XCH XCH $kang 111.0000! ADDED WITHOUT CHECKING angle XOS XC2 XC3 $kang 111.0000 ! DEP angle XOS XC2 XCH $kang 112.0000 angle XOH XC2 XCH $kang 112.0000 angle XCH XC2 XCH $kang 102.700 angle XC2 XC2 XNH3 $kang 109.5 ! FROM PARAM7 angle XC2 XC2 XC2 $kang 110.0 ! FROM PARAM7 angle XC2 XC2 XC3 $kang 112.0 angle XC XCS XC3 $kang 119.7000 angle XC XCS XCF $kang 120.7000 angle XC3 XCS XCF $kang 119.7000 angle XBR XCS XCF $kang 119.7000 angle XBR XCS XCA $kang 119.7000 angle XCH XCH YC2 $kang 103.2 angle XCH YC2 XCH $kang 102.7 angle XOS XCH YC2 $kang 108.35 angle XNS XCH YC2 $kang 114.2 angle XH XCH YC2 $kang 109.47 angle YH YC2 YH $kang 109.47 angle YH YC2 XCH $kang 109.47 angle YC2 XCH XOH $kang 111.0000 dihedral X XC2 XCH X $kdih 3 0.0000 dihedral X YC2 XCH X $kdih 3 0.0000 dihedral X XC2 XC2 X $kdih 3 0.0000 ! PARAM7 dihedral X XCH XCH X $kdih 3 0.0000 dihedral X XCH XOS X $kdih 3 0.0000 dihedral X XCH XOH X $kdih 3 0.0000 dihedral X XC2 XOH X $kdih 3 0.0000 dihedral X XC2 XOS X $kdih 3 0.0000 dihedral X XOS XP X $kdih 3 0.0000 dihedral X XOH XP X $kdih 3 0.0000 dihedral X XCH XNS X $kdih 2 0.0000 dihedral X XC2 XNH3 X $kdih 3 0.0 !SPERMINE,E/BOND 3 BONDS !dihedral X XCA XN2 X $kdih 2 180.0000 !dihedral X XNS XCE X $kdih 2 180.0 !dihedral X XNS XCF X $kdih 2 180.0 !dihedral X XNC XCE X $kdih 2 180.0 !dihedral X XCF XCF X $kdih 2 180.0 dihedral X XCS XC3 X $kdih 3 0.0 ! METHYL E/3 PER BOND dihedral X XOS XC3 X $kdih 3 0.0 ! METHYL E/3 PER BOND ! "WILMA OLSON SUGAR MODEL": dihedral XOH XCH XCH XCH $kdih 2 0.0000 ! ONLY AS GAUCHE dihedral XC3 XCH XCH XOS $kdih 2 0.0 ! FOR C5' WHICH IS A C3 IN MODEL dihedral XOS XCH XCH XOS $kdih 2 0.0000 ! dihedral XOS XCH XCH XOS $kdih 3 0.0000 ! dihedral XOS XCH XCH XCH $kdih 2 0.0000 ! dihedral XOS XCH XCH XCH $kdih 3 0.0000 dihedral XOH XCH XCH XOS $kdih 2 0.0000 ! dihedral XOH XCH XCH XOS $kdih 3 0.0000 ! dihedral XOS XCH XC2 XCH $kdih 2 0.0000 ! dihedral XOS XCH XC2 XCH $kdih 3 0.0000 ! DECR from 1.4 dihedral XOS XCH YC2 XCH $kdih 2 0.0000 ! dihedral XOS XCH YC2 XCH $kdih 3 0.0000 ! DECR from 1.4 dihedral XOS XCH XCH XC2 $kdih 2 0.0000 ! DECR FROM 0.5 dihedral XOS XCH XCH XC2 $kdih 3 0.0000 ! decr from 1.4 dihedral XOS XCH XCH YC2 $kdih 2 0.0000 ! DECR FROM 0.5 dihedral XOS XCH XCH YC2 $kdih 3 0.0000 ! decr from 1.4 ! ! OUT OF THE SUGAR dihedral XOS XP XOS XC2 $kdih 3 0.0000 dihedral XOS XP XOS XC2 $kdih 2 0.0000 dihedral XOS XP XOS XC3 $kdih 3 0.0000 ! Added by inference dihedral XOS XP XOS XC3 $kdih 2 0.0000 ! Added by inference dihedral XOS XP XOS XCH $kdih 3 0.0000 dihedral XOS XP XOS XCH $kdih 2 0.0000 ! Keeping purine rings parallel (from PARAM6): improper XCE XCB XCB XNC $kimpr 0 180.00 improper XCE XCB XCB XCE $kimpr 0 180.00 improper XCE XCB XCB XCA $kimpr 0 180.00 improper XCE XCB XCB XNA $kimpr 0 180.00 improper XNC XCB XCB XNB $kimpr 0 180.00 improper XCA XCB XCB XNS $kimpr 0 180.00 improper XCE XCB XCB XNS $kimpr 0 180.00 improper XC XCB XCB XNS $kimpr 0 180.00 improper XH X X XCE $kimpr 0 0.0000 !added for h's in improper XH X X XCF $kimpr 0 0.0000 !base planes (GMC) improper XC2 X X XCH $kimpr 0 35.2600 improper XC3 X X XCH $kimpr 0 35.2600 ! ADDED WITHOUT CHECKING improper XOH X X XCH $kimpr 0 35.2600 improper XOS X X XCH $kimpr 0 35.2600 improper XCH XOS YC2 XNS $kimpr 0 35.2600 improper XCH XOS XC2 XNS $kimpr 0 35.2600 improper XCH XOS XCH XNS $kimpr 0 35.2600 improper XCH XOS XC2 XNH2E $kimpr 0 35.2600 improper XCH XOS XCH XNH2E $kimpr 0 35.2600 improper XH X X XNA $kimpr 0 0.0000 ! URA improper XH X X XNS $kimpr 0 0.0000 ! INFERENCE improper XH2 X X XN2 $kimpr 0 0.0000 improper XC X X XCB $kimpr 0 0.0000 ! PLANAR IMPROPERS FROM URA FIT improper XC X X XCS $kimpr 0 0.0000 ! (OR INFERRED FROM IT) improper XC X X XCF $kimpr 0 0.0000 improper XC X X XO $kimpr 0 0.0000 ! URA improper XC X X XNC $kimpr 0 0.0000 improper XC X X XNS $kimpr 0 0.0000 improper XCA X X XCB $kimpr 0 0.0000 improper XCA X X XNC $kimpr 0 0.0000 improper XCE X X XNC $kimpr 0 0.0000 improper XCA X X XN2 $kimpr 0 0.0000 improper XCA X X XNS $kimpr 0 0.0000 improper XCB X X XCE $kimpr 0 0.0000 improper XCB X X XNA $kimpr 0 0.0000 improper XCB X X XNB $kimpr 0 0.0000 improper XCB X X XNC $kimpr 0 0.0000 improper XCB X X XNS $kimpr 0 0.0000 improper XCF X X XNC $kimpr 0 0.0000 improper XCF X X XNA $kimpr 0 0.0000 improper XCH X X XNS $kimpr 0 0.0000 !increased from 40 improper XC3 X X XCS $kimpr 0 0.0000 !to 80 for planarity improper XNB X X XNS $kimpr 0 0.0000 improper XBR X X XCS $kimpr 0 0.0000 improper X XCA XN2 X $kimpr 2 180.0000 improper X XNS XCE X $kimpr 2 180.0 improper X XNS XCF X $kimpr 2 180.0 improper X XNC XCE X $kimpr 2 180.0 improper X XCF XCF X $kimpr 2 180.0 ! Taken from Rossky Karplus and Rahman BIOPOLY (1979) ! 0.05 ADDED TO RADII TO IMPROVE ON NUCL.ACID STACKING/LN ! ! eps sigma eps(1:4) sigma(1:4) ! the radius is sigma*2^(-5/6) NONBonded XBR 0.8000 3.5636 0.8000 3.5636 NONBonded XC2 0.0900 3.2970 0.0900 3.2970 NONBonded YC2 0.0900 3.2970 0.0900 3.2970 NONBonded XCH 0.0900 3.2970 0.0900 3.2970 NONBonded XH 0.0045 2.6160 0.0045 2.6160 NONBonded YH 0.0045 2.6160 0.0045 2.6160 NONBonded XH2 0.0045 1.6040 0.0045 1.6040 ! ! give it the same as th Hn from RKR NONBonded XHO 0.0045 1.6040 0.0045 1.6040 NONBonded XMG 0.2000 2.8509 0.2000 2.8509 ! G U E S S ! ! THIS STILL IS AN EXTENDED ATOM NONBonded XNH2E 0.1600 3.0291 0.1600 3.0291 NONBonded XNH3 0.1600 2.8591 0.1600 2.8591 NONBonded XNS 0.1600 2.8591 0.1600 2.8591 NONBonded XO2 0.2304 2.7290 0.2304 2.7290 NONBonded XOH 0.2304 2.5508 0.2304 2.5508 NONBonded XOS 0.2304 2.7290 0.2304 2.7290 NONBonded XP 0.5849 3.3854 0.5849 3.3854 NONBonded XSD 0.3515 2.6727 0.3515 2.6727 ! G U E S S !BASES NONBonded XCA 0.0900 3.2970 0.0900 3.2970 NONBonded XCB 0.0900 3.2970 0.0900 3.2970 NONBonded XCE 0.0900 3.2970 0.0900 3.2970 NONBonded XCF 0.0900 3.2970 0.0900 3.2970 NONBonded XCS 0.0900 3.2970 0.0900 3.2970 NONBonded XC3 0.0900 3.2970 0.0900 3.2970 NONBonded XN2 0.1600 2.8591 0.1600 2.8591 NONBonded XNA 0.1600 2.8591 0.1600 2.8591 NONBonded XC 0.0900 3.2970 0.0900 3.2970 NONBonded XO 0.2304 2.7290 0.2304 2.7290 NONBonded XNC 0.1600 2.8591 0.1600 2.8591 NONBonded XNB 0.1600 2.8591 0.1600 2.8591 ! NOTE: the NBFIXES include aliphatic hydrogens !!!!!!!!! check !!! ! the following NBFIXes are for DNA-DNA hydrogen bonding ! terms ! ------1-4------ ! A B A B ! [Kcal/(mol A^12)] [Kcal/(mol A^6)] ! nbfix XHO XO 0.05 0.1 0.05 0.1 nbfix XHO XO2 0.05 0.1 0.05 0.1 nbfix XHO XOS 0.05 0.1 0.05 0.1 nbfix XHO XOH 0.05 0.1 0.05 0.1 nbfix XHO XNB 0.05 0.1 0.05 0.1 nbfix XHO XNC 0.05 0.1 0.05 0.1 nbfix XH XO 0.05 0.1 0.05 0.1 nbfix XH XO2 0.05 0.1 0.05 0.1 nbfix XH XOS 0.05 0.1 0.05 0.1 nbfix XH XOH 0.05 0.1 0.05 0.1 nbfix XH XNB 0.05 0.1 0.05 0.1 nbfix XH XNC 0.05 0.1 0.05 0.1 nbfix XH2 XO 0.05 0.1 0.05 0.1 nbfix XH2 XO2 0.05 0.1 0.05 0.1 nbfix XH2 XOS 0.05 0.1 0.05 0.1 nbfix XH2 XOH 0.05 0.1 0.05 0.1 nbfix XH2 XNB 0.05 0.1 0.05 0.1 nbfix XH2 XNC 0.05 0.1 0.05 0.1 AEXP=4 REXP=6 HAEX=4 AAEX=2 ! "all" possible combinations of HB-pairs in nucleic acids: ! WELL DEPTHS DEEPENED BY 0.5 KCAL TO IMPROVE BASEPAIR ENERGIES /LN ! AND DISTANCES INCREASED BY 0.05 hbond XN* XN* -3.5 3.05 hbond XN* XO* -4.0 2.95 hbond XO* XO* -4.75 2.80 hbond XO* XN* -4.50 2.90 set echo=true end end coor ATOM 1518 H5T CYT 101 -17.034 -19.042 8.358 1.00 0.96 ATOM 1519 O5' CYT 101 -17.100 -18.576 7.521 0.00 0.50 ATOM 1520 C5' CYT 101 -17.551 -19.518 6.543 0.00 0.52 ATOM 1521 H5' CYT 101 -18.641 -19.544 6.551 1.00 0.54 ATOM 1522 H5'' CYT 101 -17.170 -20.506 6.798 1.00 0.54 ATOM 1523 C4' CYT 101 -17.071 -19.146 5.143 0.00 0.48 ATOM 1524 H4' CYT 101 -17.391 -19.920 4.444 1.00 0.49 ATOM 1525 O4' CYT 101 -17.669 -17.899 4.760 0.00 0.46 ATOM 1526 C1' CYT 101 -16.651 -16.912 4.550 0.00 0.41 ATOM 1527 H1' CYT 101 -16.566 -16.722 3.474 1.00 0.40 ATOM 1528 N1 CYT 101 -17.074 -15.666 5.249 0.00 0.40 ATOM 1529 C6 CYT 101 -17.080 -15.586 6.618 0.00 0.42 ATOM 1530 H6 CYT 101 -16.798 -16.449 7.213 1.00 0.44 ATOM 1531 C2 CYT 101 -17.467 -14.586 4.468 0.00 0.39 ATOM 1532 O2 CYT 101 -17.455 -14.676 3.243 0.00 0.38 ATOM 1533 N3 CYT 101 -17.858 -13.442 5.095 0.00 0.38 ATOM 1534 C4 CYT 101 -17.863 -13.351 6.429 0.00 0.40 ATOM 1535 N4 CYT 101 -18.245 -12.209 7.003 0.00 0.40 ATOM 1536 HN' CYT 101 -18.529 -11.428 6.430 1.00 0.39 ATOM 1537 HN'' CYT 101 -18.250 -12.127 8.009 1.00 0.41 ATOM 1538 C5 CYT 101 -17.461 -14.455 7.241 0.00 0.42 ATOM 1539 H5 CYT 101 -17.457 -14.384 8.329 1.00 0.43 ATOM 1540 C2' CYT 101 -15.326 -17.482 5.039 0.00 0.41 ATOM 1541 H2' CYT 101 -15.095 -17.140 6.042 1.00 0.41 ATOM 1542 H2'' CYT 101 -14.526 -17.224 4.355 1.00 0.38 ATOM 1543 C3' CYT 101 -15.557 -18.977 5.030 0.00 0.45 ATOM 1544 H3' CYT 101 -15.053 -19.449 5.874 1.00 0.46 ATOM 1545 O3' CYT 101 -15.092 -19.520 3.794 0.00 0.44 ATOM 1546 P CYT 102 -13.519 -19.495 3.443 0.00 0.41 ATOM 1547 O1P CYT 102 -12.767 -19.275 4.698 0.00 0.41 ATOM 1548 O2P CYT 102 -13.217 -20.674 2.601 0.00 0.44 ATOM 1549 O5' CYT 102 -13.373 -18.172 2.528 0.00 0.37 ATOM 1550 C5' CYT 102 -14.122 -18.086 1.313 0.00 0.37 ATOM 1551 H5' CYT 102 -15.186 -18.096 1.567 1.00 0.38 ATOM 1552 H5'' CYT 102 -13.895 -18.957 0.697 1.00 0.38 ATOM 1553 C4' CYT 102 -13.829 -16.819 0.507 0.00 0.33 ATOM 1554 H4' CYT 102 -14.332 -16.896 -0.458 1.00 0.34 ATOM 1555 O4' CYT 102 -14.362 -15.693 1.207 0.00 0.32 ATOM 1556 C1' CYT 102 -13.371 -14.672 1.292 0.00 0.28 ATOM 1557 H1' CYT 102 -13.523 -13.970 0.464 1.00 0.27 ATOM 1558 N1 CYT 102 -13.570 -13.970 2.592 0.00 0.28 ATOM 1559 C6 CYT 102 -13.269 -14.567 3.791 0.00 0.29 ATOM 1560 H6 CYT 102 -12.832 -15.560 3.809 1.00 0.30 ATOM 1561 C2 CYT 102 -14.130 -12.704 2.549 0.00 0.26 ATOM 1562 O2 CYT 102 -14.385 -12.185 1.466 0.00 0.26 ATOM 1563 N3 CYT 102 -14.381 -12.066 3.721 0.00 0.26 ATOM 1564 C4 CYT 102 -14.098 -12.631 4.896 0.00 0.27 ATOM 1565 N4 CYT 102 -14.368 -11.966 6.024 0.00 0.27 ATOM 1566 HN' CYT 102 -14.160 -12.384 6.919 1.00 0.28 ATOM 1567 HN'' CYT 102 -14.784 -11.043 5.980 1.00 0.26 ATOM 1568 C5 CYT 102 -13.517 -13.934 4.958 0.00 0.29 ATOM 1569 H5 CYT 102 -13.286 -14.403 5.913 1.00 0.30 ATOM 1570 C2' CYT 102 -12.013 -15.329 1.103 0.00 0.29 ATOM 1571 H2' CYT 102 -11.572 -15.621 2.050 1.00 0.29 ATOM 1572 H2'' CYT 102 -11.346 -14.665 0.556 1.00 0.27 ATOM 1573 C3' CYT 102 -12.341 -16.549 0.260 0.00 0.31 ATOM 1574 H3' CYT 102 -11.733 -17.404 0.556 1.00 0.33 ATOM 1575 O3' CYT 102 -12.122 -16.214 -1.109 0.00 0.31 ATOM 1576 P THY 103 -10.626 -15.918 -1.629 0.00 0.30 ATOM 1577 O1P THY 103 -9.677 -16.417 -0.610 0.00 0.30 ATOM 1578 O2P THY 103 -10.522 -16.390 -3.028 0.00 0.32 ATOM 1579 O5' THY 103 -10.562 -14.305 -1.633 0.00 0.27 ATOM 1580 C5' THY 103 -11.486 -13.593 -2.456 0.00 0.26 ATOM 1581 H5' THY 103 -12.496 -13.799 -2.085 1.00 0.27 ATOM 1582 H5'' THY 103 -11.403 -13.962 -3.479 1.00 0.28 ATOM 1583 C4' THY 103 -11.273 -12.077 -2.457 0.00 0.24 ATOM 1584 H4' THY 103 -11.893 -11.645 -3.242 1.00 0.25 ATOM 1585 O4' THY 103 -11.697 -11.542 -1.199 0.00 0.23 ATOM 1586 C1' THY 103 -10.685 -10.681 -0.680 0.00 0.21 ATOM 1587 H1' THY 103 -10.946 -9.650 -0.912 1.00 0.21 ATOM 1588 N1 THY 103 -10.678 -10.840 0.797 0.00 0.20 ATOM 1589 C6 THY 103 -10.186 -11.972 1.376 0.00 0.21 ATOM 1590 H6 THY 103 -9.892 -12.782 0.723 1.00 0.22 ATOM 1591 C2 THY 103 -11.188 -9.800 1.553 0.00 0.19 ATOM 1592 O2 THY 103 -11.643 -8.785 1.031 0.00 0.19 ATOM 1593 N3 THY 103 -11.162 -9.978 2.923 0.00 0.19 ATOM 1594 H3 THY 103 -11.515 -9.223 3.498 1.00 0.19 ATOM 1595 C4 THY 103 -10.677 -11.088 3.590 0.00 0.20 ATOM 1596 O4 THY 103 -10.732 -11.150 4.817 0.00 0.20 ATOM 1597 C5 THY 103 -10.160 -12.121 2.720 0.00 0.21 ATOM 1598 CM THY 103 -9.534 -13.368 3.338 0.00 0.22 ATOM 1599 H51 THY 103 -8.879 -13.074 4.159 1.00 0.22 ATOM 1600 H52 THY 103 -8.952 -13.898 2.585 1.00 0.23 ATOM 1601 H53 THY 103 -10.317 -14.020 3.721 1.00 0.24 ATOM 1602 C2' THY 103 -9.371 -11.031 -1.370 0.00 0.22 ATOM 1603 H2' THY 103 -8.799 -11.751 -0.796 1.00 0.22 ATOM 1604 H2'' THY 103 -8.783 -10.131 -1.542 1.00 0.21 ATOM 1605 C3' THY 103 -9.822 -11.639 -2.693 0.00 0.24 ATOM 1606 H3' THY 103 -9.198 -12.488 -2.964 1.00 0.25 ATOM 1607 O3' THY 103 -9.773 -10.625 -3.694 0.00 0.24 ATOM 1608 P GUA 104 -8.353 -10.028 -4.160 0.00 0.25 ATOM 1609 O1P GUA 104 -7.291 -10.968 -3.731 0.00 0.26 ATOM 1610 O2P GUA 104 -8.455 -9.630 -5.581 0.00 0.27 ATOM 1611 O5' GUA 104 -8.239 -8.690 -3.265 0.00 0.22 ATOM 1612 C5' GUA 104 -9.267 -7.708 -3.390 0.00 0.21 ATOM 1613 H5' GUA 104 -10.212 -8.157 -3.068 1.00 0.21 ATOM 1614 H5'' GUA 104 -9.352 -7.419 -4.439 1.00 0.23 ATOM 1615 C4' GUA 104 -9.022 -6.454 -2.555 0.00 0.20 ATOM 1616 H4' GUA 104 -9.757 -5.703 -2.840 1.00 0.20 ATOM 1617 O4' GUA 104 -9.208 -6.759 -1.168 0.00 0.18 ATOM 1618 C1' GUA 104 -8.142 -6.190 -0.409 0.00 0.17 ATOM 1619 H1' GUA 104 -8.445 -5.209 -0.044 1.00 0.17 ATOM 1620 N9 GUA 104 -7.894 -7.084 0.739 0.00 0.17 ATOM 1621 C4 GUA 104 -8.319 -6.879 2.036 0.00 0.16 ATOM 1622 N3 GUA 104 -8.979 -5.788 2.500 0.00 0.15 ATOM 1623 C2 GUA 104 -9.270 -5.886 3.803 0.00 0.15 ATOM 1624 N2 GUA 104 -9.905 -4.889 4.425 0.00 0.15 ATOM 1625 HN' GUA 104 -10.124 -4.964 5.411 1.00 0.15 ATOM 1626 HN'' GUA 104 -10.166 -4.059 3.913 1.00 0.16 ATOM 1627 N1 GUA 104 -8.938 -6.982 4.580 0.00 0.14 ATOM 1628 H1 GUA 104 -9.345 -7.074 5.502 1.00 0.14 ATOM 1629 C6 GUA 104 -8.247 -8.097 4.124 0.00 0.15 ATOM 1630 O6 GUA 104 -7.975 -9.011 4.897 0.00 0.15 ATOM 1631 C5 GUA 104 -7.939 -7.997 2.742 0.00 0.15 ATOM 1632 N7 GUA 104 -7.278 -8.899 1.913 0.00 0.17 ATOM 1633 C8 GUA 104 -7.285 -8.306 0.760 0.00 0.17 ATOM 1634 H8 GUA 104 -6.849 -8.759 -0.132 1.00 0.18 ATOM 1635 C2' GUA 104 -6.959 -6.031 -1.353 0.00 0.19 ATOM 1636 H2' GUA 104 -6.338 -6.924 -1.348 1.00 0.20 ATOM 1637 H2'' GUA 104 -6.371 -5.151 -1.088 1.00 0.19 ATOM 1638 C3' GUA 104 -7.626 -5.846 -2.714 0.00 0.20 ATOM 1639 H3' GUA 104 -7.066 -6.353 -3.498 1.00 0.22 ATOM 1640 O3' GUA 104 -7.759 -4.453 -2.992 0.00 0.21 ATOM 1641 P CYT 105 -6.468 -3.515 -3.202 0.00 0.22 ATOM 1642 O1P CYT 105 -5.261 -4.371 -3.221 0.00 0.23 ATOM 1643 O2P CYT 105 -6.741 -2.588 -4.322 0.00 0.24 ATOM 1644 O5' CYT 105 -6.476 -2.674 -1.835 0.00 0.21 ATOM 1645 C5' CYT 105 -7.645 -1.905 -1.544 0.00 0.21 ATOM 1646 H5' CYT 105 -8.512 -2.565 -1.581 1.00 0.20 ATOM 1647 H5'' CYT 105 -7.754 -1.140 -2.309 1.00 0.22 ATOM 1648 C4' CYT 105 -7.607 -1.227 -0.184 0.00 0.20 ATOM 1649 H4' CYT 105 -8.526 -0.655 -0.045 1.00 0.21 ATOM 1650 O4' CYT 105 -7.547 -2.255 0.812 0.00 0.19 ATOM 1651 C1' CYT 105 -6.533 -1.955 1.766 0.00 0.18 ATOM 1652 H1' CYT 105 -7.025 -1.514 2.632 1.00 0.19 ATOM 1653 N1 CYT 105 -5.887 -3.240 2.154 0.00 0.17 ATOM 1654 C6 CYT 105 -5.180 -3.977 1.241 0.00 0.17 ATOM 1655 H6 CYT 105 -5.045 -3.596 0.229 1.00 0.18 ATOM 1656 C2 CYT 105 -6.065 -3.691 3.459 0.00 0.16 ATOM 1657 O2 CYT 105 -6.694 -3.010 4.267 0.00 0.17 ATOM 1658 N3 CYT 105 -5.522 -4.888 3.812 0.00 0.16 ATOM 1659 C4 CYT 105 -4.833 -5.622 2.930 0.00 0.16 ATOM 1660 N4 CYT 105 -4.317 -6.791 3.315 0.00 0.15 ATOM 1661 HN' CYT 105 -3.795 -7.354 2.659 1.00 0.16 ATOM 1662 HN'' CYT 105 -4.451 -7.114 4.264 1.00 0.15 ATOM 1663 C5 CYT 105 -4.642 -5.171 1.586 0.00 0.17 ATOM 1664 H5 CYT 105 -4.099 -5.779 0.860 1.00 0.17 ATOM 1665 C2' CYT 105 -5.588 -0.937 1.144 0.00 0.19 ATOM 1666 H2' CYT 105 -4.707 -1.425 0.732 1.00 0.19 ATOM 1667 H2'' CYT 105 -5.298 -0.187 1.881 1.00 0.19 ATOM 1668 C3' CYT 105 -6.411 -0.296 0.028 0.00 0.21 ATOM 1669 H3' CYT 105 -5.805 -0.180 -0.864 1.00 0.21 ATOM 1670 O3' CYT 105 -6.876 0.977 0.475 0.00 0.22 ATOM 1671 P ADE 106 -5.849 2.216 0.522 0.00 0.24 ATOM 1672 O1P ADE 106 -4.730 1.932 -0.404 0.00 0.26 ATOM 1673 O2P ADE 106 -6.626 3.468 0.379 0.00 0.27 ATOM 1674 O5' ADE 106 -5.292 2.142 2.020 0.00 0.22 ATOM 1675 C5' ADE 106 -6.204 2.332 3.097 0.00 0.20 ATOM 1676 H5' ADE 106 -7.004 1.595 3.015 1.00 0.20 ATOM 1677 H5'' ADE 106 -6.635 3.330 3.023 1.00 0.21 ATOM 1678 C4' ADE 106 -5.536 2.183 4.452 0.00 0.20 ATOM 1679 H4' ADE 106 -6.249 2.486 5.214 1.00 0.20 ATOM 1680 O4' ADE 106 -5.179 0.804 4.657 0.00 0.19 ATOM 1681 C1' ADE 106 -3.808 0.732 5.057 0.00 0.19 ATOM 1682 H1' ADE 106 -3.757 0.719 6.146 1.00 0.19 ATOM 1683 N9 ADE 106 -3.223 -0.525 4.538 0.00 0.18 ATOM 1684 C4 ADE 106 -2.995 -1.665 5.274 0.00 0.17 ATOM 1685 N3 ADE 106 -3.298 -1.845 6.573 0.00 0.16 ATOM 1686 C2 ADE 106 -2.953 -3.057 6.993 0.00 0.16 ATOM 1687 H2 ADE 106 -3.175 -3.294 8.038 1.00 0.16 ATOM 1688 N1 ADE 106 -2.375 -4.020 6.274 0.00 0.15 ATOM 1689 C6 ADE 106 -2.083 -3.816 4.975 0.00 0.15 ATOM 1690 N6 ADE 106 -1.511 -4.795 4.269 0.00 0.15 ATOM 1691 HN' ADE 106 -1.298 -5.680 4.713 1.00 0.14 ATOM 1692 HN'' ADE 106 -1.292 -4.653 3.294 1.00 0.15 ATOM 1693 C5 ADE 106 -2.408 -2.565 4.431 0.00 0.16 ATOM 1694 N7 ADE 106 -2.255 -2.019 3.158 0.00 0.17 ATOM 1695 C8 ADE 106 -2.754 -0.825 3.286 0.00 0.18 ATOM 1696 H8 ADE 106 -2.826 -0.138 2.445 1.00 0.19 ATOM 1697 C2' ADE 106 -3.137 1.993 4.549 0.00 0.20 ATOM 1698 H2' ADE 106 -2.787 1.865 3.526 1.00 0.21 ATOM 1699 H2'' ADE 106 -2.323 2.285 5.206 1.00 0.21 ATOM 1700 C3' ADE 106 -4.262 3.012 4.614 0.00 0.21 ATOM 1701 H3' ADE 106 -4.168 3.749 3.816 1.00 0.22 ATOM 1702 O3' ADE 106 -4.240 3.639 5.895 0.00 0.22 ATOM 1703 P CYT 107 -3.031 4.633 6.260 0.00 0.23 ATOM 1704 O1P CYT 107 -2.387 5.055 4.997 0.00 0.24 ATOM 1705 O2P CYT 107 -3.540 5.652 7.205 0.00 0.25 ATOM 1706 O5' CYT 107 -2.005 3.672 7.059 0.00 0.21 ATOM 1707 C5' CYT 107 -2.426 3.093 8.300 0.00 0.20 ATOM 1708 H5' CYT 107 -3.302 2.471 8.114 1.00 0.20 ATOM 1709 H5'' CYT 107 -2.707 3.898 8.979 1.00 0.22 ATOM 1710 C4' CYT 107 -1.350 2.236 8.975 0.00 0.18 ATOM 1711 H4' CYT 107 -1.688 1.991 9.982 1.00 0.18 ATOM 1712 O4' CYT 107 -1.166 1.010 8.240 0.00 0.17 ATOM 1713 C1' CYT 107 0.233 0.740 8.162 0.00 0.17 ATOM 1714 H1' CYT 107 0.535 0.210 9.067 1.00 0.16 ATOM 1715 N1 CYT 107 0.494 -0.135 6.971 0.00 0.16 ATOM 1716 C6 CYT 107 0.402 0.343 5.685 0.00 0.17 ATOM 1717 H6 CYT 107 0.072 1.374 5.515 1.00 0.18 ATOM 1718 C2 CYT 107 0.852 -1.464 7.216 0.00 0.15 ATOM 1719 O2 CYT 107 0.925 -1.882 8.371 0.00 0.15 ATOM 1720 N3 CYT 107 1.114 -2.277 6.156 0.00 0.15 ATOM 1721 C4 CYT 107 1.036 -1.829 4.901 0.00 0.16 ATOM 1722 N4 CYT 107 1.309 -2.660 3.893 0.00 0.16 ATOM 1723 HN' CYT 107 1.568 -3.617 4.083 1.00 0.15 ATOM 1724 HN'' CYT 107 1.259 -2.330 2.939 1.00 0.17 ATOM 1725 C5 CYT 107 0.670 -0.476 4.623 0.00 0.17 ATOM 1726 H5 CYT 107 0.631 -0.116 3.587 1.00 0.18 ATOM 1727 C2' CYT 107 0.921 2.101 8.158 0.00 0.18 ATOM 1728 H2' CYT 107 0.942 2.534 7.161 1.00 0.18 ATOM 1729 H2'' CYT 107 1.926 2.029 8.566 1.00 0.17 ATOM 1730 C3' CYT 107 0.019 2.923 9.078 0.00 0.18 ATOM 1731 H3' CYT 107 -0.038 3.957 8.742 1.00 0.20 ATOM 1732 O3' CYT 107 0.512 2.852 10.425 0.00 0.18 ATOM 1733 P ADE 108 1.885 3.609 10.805 0.00 0.19 ATOM 1734 O1P ADE 108 2.473 4.145 9.558 0.00 0.20 ATOM 1735 O2P ADE 108 1.615 4.517 11.942 0.00 0.20 ATOM 1736 O5' ADE 108 2.832 2.420 11.329 0.00 0.16 ATOM 1737 C5' ADE 108 2.581 1.811 12.601 0.00 0.15 ATOM 1738 H5' ADE 108 1.540 1.490 12.643 1.00 0.16 ATOM 1739 H5'' ADE 108 2.758 2.545 13.385 1.00 0.16 ATOM 1740 C4' ADE 108 3.483 0.603 12.827 0.00 0.14 ATOM 1741 H4' ADE 108 3.310 0.237 13.837 1.00 0.15 ATOM 1742 O4' ADE 108 3.164 -0.428 11.915 0.00 0.13 ATOM 1743 C1' ADE 108 4.357 -1.090 11.490 0.00 0.12 ATOM 1744 H1' ADE 108 4.322 -2.143 11.772 1.00 0.13 ATOM 1745 N9 ADE 108 4.365 -0.977 10.026 0.00 0.12 ATOM 1746 C4 ADE 108 4.795 -1.930 9.156 0.00 0.12 ATOM 1747 N3 ADE 108 5.290 -3.129 9.496 0.00 0.12 ATOM 1748 C2 ADE 108 5.608 -3.834 8.428 0.00 0.12 ATOM 1749 H2 ADE 108 6.025 -4.818 8.611 1.00 0.12 ATOM 1750 N1 ADE 108 5.480 -3.468 7.158 0.00 0.12 ATOM 1751 C6 ADE 108 4.978 -2.265 6.836 0.00 0.12 ATOM 1752 N6 ADE 108 4.816 -1.951 5.545 0.00 0.12 ATOM 1753 HN' ADE 108 5.105 -2.604 4.825 1.00 0.12 ATOM 1754 HN'' ADE 108 4.397 -1.069 5.286 1.00 0.13 ATOM 1755 C5 ADE 108 4.610 -1.427 7.898 0.00 0.12 ATOM 1756 N7 ADE 108 4.067 -0.141 7.960 0.00 0.13 ATOM 1757 C8 ADE 108 3.954 0.060 9.243 0.00 0.13 ATOM 1758 H8 ADE 108 3.604 1.000 9.672 1.00 0.13 ATOM 1759 C2' ADE 108 5.546 -0.422 12.190 0.00 0.13 ATOM 1760 H2' ADE 108 6.354 -0.239 11.480 1.00 0.13 ATOM 1761 H2'' ADE 108 5.894 -1.031 13.023 1.00 0.13 ATOM 1762 C3' ADE 108 4.961 0.897 12.691 0.00 0.14 ATOM 1763 H3' ADE 108 5.124 1.694 11.967 1.00 0.14 ATOM 1764 O3' ADE 108 5.482 1.260 13.974 0.00 0.15 ATOM 1765 P ADE 109 6.661 2.341 14.117 0.00 0.16 ATOM 1766 O1P ADE 109 6.368 3.473 13.209 0.00 0.17 ATOM 1767 O2P ADE 109 6.868 2.585 15.562 0.00 0.19 ATOM 1768 O5' ADE 109 7.966 1.578 13.573 0.00 0.14 ATOM 1769 C5' ADE 109 8.469 0.427 14.252 0.00 0.13 ATOM 1770 H5' ADE 109 7.748 -0.382 14.168 1.00 0.13 ATOM 1771 H5'' ADE 109 8.614 0.668 15.306 1.00 0.14 ATOM 1772 C4' ADE 109 9.797 -0.024 13.656 0.00 0.12 ATOM 1773 H4' ADE 109 10.232 -0.803 14.292 1.00 0.13 ATOM 1774 O4' ADE 109 9.572 -0.564 12.349 0.00 0.12 ATOM 1775 C1' ADE 109 10.334 0.158 11.378 0.00 0.11 ATOM 1776 H1' ADE 109 11.194 -0.443 11.082 1.00 0.12 ATOM 1777 N9 ADE 109 9.459 0.365 10.200 0.00 0.11 ATOM 1778 C4 ADE 109 9.492 -0.363 9.032 0.00 0.11 ATOM 1779 N3 ADE 109 10.354 -1.357 8.742 0.00 0.11 ATOM 1780 C2 ADE 109 10.125 -1.869 7.537 0.00 0.10 ATOM 1781 H2 ADE 109 10.795 -2.668 7.217 1.00 0.11 ATOM 1782 N1 ADE 109 9.179 -1.498 6.672 0.00 0.10 ATOM 1783 C6 ADE 109 8.331 -0.495 6.985 0.00 0.11 ATOM 1784 N6 ADE 109 7.407 -0.114 6.097 0.00 0.11 ATOM 1785 HN' ADE 109 7.335 -0.587 5.207 1.00 0.11 ATOM 1786 HN'' ADE 109 6.783 0.650 6.315 1.00 0.12 ATOM 1787 C5 ADE 109 8.487 0.116 8.240 0.00 0.11 ATOM 1788 N7 ADE 109 7.807 1.153 8.883 0.00 0.11 ATOM 1789 C8 ADE 109 8.427 1.247 10.026 0.00 0.11 ATOM 1790 H8 ADE 109 8.142 1.973 10.789 1.00 0.12 ATOM 1791 C2' ADE 109 10.832 1.441 12.036 0.00 0.12 ATOM 1792 H2' ADE 109 10.167 2.273 11.806 1.00 0.13 ATOM 1793 H2'' ADE 109 11.850 1.664 11.719 1.00 0.13 ATOM 1794 C3' ADE 109 10.794 1.123 13.530 0.00 0.13 ATOM 1795 H3' ADE 109 10.462 1.994 14.097 1.00 0.13 ATOM 1796 O3' ADE 109 12.082 0.704 13.972 0.00 0.13 ATOM 1797 P ADE 110 13.233 1.808 14.144 0.00 0.15 ATOM 1798 O1P ADE 110 12.592 3.143 14.151 0.00 0.16 ATOM 1799 O2P ADE 110 14.098 1.401 15.274 0.00 0.17 ATOM 1800 O5' ADE 110 14.079 1.662 12.787 0.00 0.13 ATOM 1801 C5' ADE 110 14.781 0.444 12.536 0.00 0.12 ATOM 1802 H5' ADE 110 14.062 -0.373 12.468 1.00 0.12 ATOM 1803 H5'' ADE 110 15.459 0.250 13.367 1.00 0.13 ATOM 1804 C4' ADE 110 15.587 0.501 11.246 0.00 0.11 ATOM 1805 H4' ADE 110 16.273 -0.353 11.220 1.00 0.11 ATOM 1806 O4' ADE 110 14.688 0.418 10.128 0.00 0.10 ATOM 1807 C1' ADE 110 15.005 1.437 9.181 0.00 0.10 ATOM 1808 H1' ADE 110 15.626 1.005 8.395 1.00 0.09 ATOM 1809 N9 ADE 110 13.744 1.916 8.571 0.00 0.10 ATOM 1810 C4 ADE 110 13.305 1.634 7.300 0.00 0.09 ATOM 1811 N3 ADE 110 13.946 0.874 6.389 0.00 0.08 ATOM 1812 C2 ADE 110 13.257 0.801 5.253 0.00 0.09 ATOM 1813 H2 ADE 110 13.705 0.225 4.440 1.00 0.09 ATOM 1814 N1 ADE 110 12.088 1.371 4.988 0.00 0.09 ATOM 1815 C6 ADE 110 11.468 2.125 5.908 0.00 0.10 ATOM 1816 N6 ADE 110 10.298 2.693 5.596 0.00 0.12 ATOM 1817 HN' ADE 110 9.893 2.543 4.677 1.00 0.12 ATOM 1818 HN'' ADE 110 9.817 3.267 6.272 1.00 0.13 ATOM 1819 C5 ADE 110 12.105 2.275 7.151 0.00 0.10 ATOM 1820 N7 ADE 110 11.769 2.967 8.318 0.00 0.11 ATOM 1821 C8 ADE 110 12.774 2.715 9.105 0.00 0.11 ATOM 1822 H8 ADE 110 12.865 3.143 10.102 1.00 0.13 ATOM 1823 C2' ADE 110 15.788 2.521 9.916 0.00 0.10 ATOM 1824 H2' ADE 110 15.124 3.315 10.253 1.00 0.11 ATOM 1825 H2'' ADE 110 16.571 2.924 9.275 1.00 0.10 ATOM 1826 C3' ADE 110 16.400 1.792 11.111 0.00 0.11 ATOM 1827 H3' ADE 110 16.325 2.402 12.012 1.00 0.11 ATOM 1828 O3' ADE 110 17.760 1.500 10.813 0.00 0.11 ATOM 1829 P CYT 111 18.819 2.709 10.805 0.00 0.12 ATOM 1830 O1P CYT 111 18.228 3.849 11.540 0.00 0.13 ATOM 1831 O2P CYT 111 20.138 2.174 11.208 0.00 0.13 ATOM 1832 O5' CYT 111 18.888 3.093 9.249 0.00 0.11 ATOM 1833 C5' CYT 111 19.357 2.108 8.333 0.00 0.11 ATOM 1834 H5' CYT 111 18.676 1.258 8.352 1.00 0.10 ATOM 1835 H5'' CYT 111 20.345 1.776 8.650 1.00 0.12 ATOM 1836 C4' CYT 111 19.451 2.627 6.907 0.00 0.11 ATOM 1837 H4' CYT 111 20.007 1.905 6.310 1.00 0.12 ATOM 1838 O4' CYT 111 18.132 2.754 6.360 0.00 0.10 ATOM 1839 C1' CYT 111 18.041 3.972 5.631 0.00 0.11 ATOM 1840 H1' CYT 111 18.340 3.782 4.596 1.00 0.12 ATOM 1841 N1 CYT 111 16.604 4.407 5.657 0.00 0.11 ATOM 1842 C6 CYT 111 16.000 4.844 6.810 0.00 0.12 ATOM 1843 H6 CYT 111 16.580 4.908 7.732 1.00 0.12 ATOM 1844 C2 CYT 111 15.879 4.310 4.467 0.00 0.11 ATOM 1845 O2 CYT 111 16.423 3.902 3.443 0.00 0.10 ATOM 1846 N3 CYT 111 14.563 4.660 4.473 0.00 0.11 ATOM 1847 C4 CYT 111 13.961 5.088 5.580 0.00 0.12 ATOM 1848 N4 CYT 111 12.670 5.434 5.521 0.00 0.13 ATOM 1849 HN' CYT 111 12.163 5.360 4.644 1.00 0.13 ATOM 1850 HN'' CYT 111 12.200 5.768 6.350 1.00 0.14 ATOM 1851 C5 CYT 111 14.683 5.190 6.815 0.00 0.12 ATOM 1852 H5 CYT 111 14.181 5.513 7.733 1.00 0.13 ATOM 1853 C2' CYT 111 19.054 4.932 6.259 0.00 0.13 ATOM 1854 H2' CYT 111 18.608 5.500 7.070 1.00 0.13 ATOM 1855 H2'' CYT 111 19.466 5.601 5.504 1.00 0.15 ATOM 1856 C3' CYT 111 20.143 3.989 6.796 0.00 0.13 ATOM 1857 H3' CYT 111 20.512 4.327 7.763 1.00 0.13 ATOM 1858 O3' CYT 111 21.207 3.883 5.848 0.00 0.15 ATOM 1859 P ADE 112 22.262 5.084 5.643 0.00 0.15 ATOM 1860 O1P ADE 112 21.732 6.288 6.318 0.00 0.17 ATOM 1861 O2P ADE 112 23.615 4.581 5.972 0.00 0.18 ATOM 1862 O5' ADE 112 22.175 5.309 4.062 0.00 0.15 ATOM 1863 C5' ADE 112 22.504 4.217 3.202 0.00 0.15 ATOM 1864 H5' ADE 112 21.967 3.329 3.538 1.00 0.14 ATOM 1865 H5'' ADE 112 23.575 4.028 3.264 1.00 0.16 ATOM 1866 C4' ADE 112 22.134 4.503 1.761 0.00 0.15 ATOM 1867 H4' ADE 112 22.407 3.643 1.151 1.00 0.15 ATOM 1868 O4' ADE 112 20.717 4.690 1.691 0.00 0.14 ATOM 1869 C1' ADE 112 20.420 6.020 1.255 0.00 0.15 ATOM 1870 H1' ADE 112 20.060 5.971 0.227 1.00 0.16 ATOM 1871 N9 ADE 112 19.357 6.550 2.134 0.00 0.15 ATOM 1872 C4 ADE 112 18.031 6.604 1.828 0.00 0.15 ATOM 1873 N3 ADE 112 17.474 6.182 0.678 0.00 0.15 ATOM 1874 C2 ADE 112 16.167 6.371 0.686 0.00 0.15 ATOM 1875 H2 ADE 112 15.622 6.055 -0.204 1.00 0.15 ATOM 1876 N1 ADE 112 15.445 6.900 1.661 0.00 0.16 ATOM 1877 C6 ADE 112 16.011 7.314 2.801 0.00 0.16 ATOM 1878 N6 ADE 112 15.238 7.840 3.757 0.00 0.17 ATOM 1879 HN' ADE 112 15.651 8.157 4.624 1.00 0.17 ATOM 1880 HN'' ADE 112 14.235 7.920 3.613 1.00 0.17 ATOM 1881 C5 ADE 112 17.399 7.163 2.909 0.00 0.16 ATOM 1882 N7 ADE 112 18.321 7.470 3.914 0.00 0.16 ATOM 1883 C8 ADE 112 19.450 7.086 3.390 0.00 0.16 ATOM 1884 H8 ADE 112 20.412 7.224 3.881 1.00 0.17 ATOM 1885 C2' ADE 112 21.716 6.822 1.278 0.00 0.17 ATOM 1886 H2' ADE 112 21.822 7.375 2.205 1.00 0.17 ATOM 1887 H2'' ADE 112 21.764 7.493 0.425 1.00 0.18 ATOM 1888 C3' ADE 112 22.778 5.748 1.169 0.00 0.16 ATOM 1889 H3' ADE 112 23.690 6.024 1.698 1.00 0.17 ATOM 1890 O3' ADE 112 23.091 5.506 -0.201 0.00 0.17 ATOM 1891 P CYT 113 23.867 6.627 -1.049 0.00 0.19 ATOM 1892 O1P CYT 113 24.582 7.516 -0.106 0.00 0.21 ATOM 1893 O2P CYT 113 24.609 5.955 -2.139 0.00 0.20 ATOM 1894 O5' CYT 113 22.651 7.455 -1.703 0.00 0.20 ATOM 1895 C5' CYT 113 21.748 6.775 -2.577 0.00 0.19 ATOM 1896 H5' CYT 113 21.276 5.961 -2.027 1.00 0.18 ATOM 1897 H5'' CYT 113 22.314 6.356 -3.410 1.00 0.20 ATOM 1898 C4' CYT 113 20.658 7.688 -3.135 0.00 0.20 ATOM 1899 H4' CYT 113 20.139 7.154 -3.933 1.00 0.20 ATOM 1900 O4' CYT 113 19.708 8.005 -2.106 0.00 0.19 ATOM 1901 C1' CYT 113 19.418 9.401 -2.158 0.00 0.21 ATOM 1902 H1' CYT 113 18.584 9.559 -2.846 1.00 0.22 ATOM 1903 N1 CYT 113 19.014 9.833 -0.784 0.00 0.20 ATOM 1904 C6 CYT 113 19.898 9.829 0.265 0.00 0.20 ATOM 1905 H6 CYT 113 20.943 9.579 0.091 1.00 0.20 ATOM 1906 C2 CYT 113 17.675 10.162 -0.583 0.00 0.21 ATOM 1907 O2 CYT 113 16.894 10.190 -1.533 0.00 0.22 ATOM 1908 N3 CYT 113 17.263 10.467 0.673 0.00 0.21 ATOM 1909 C4 CYT 113 18.102 10.460 1.705 0.00 0.20 ATOM 1910 N4 CYT 113 17.632 10.752 2.924 0.00 0.21 ATOM 1911 HN' CYT 113 18.253 10.744 3.720 1.00 0.21 ATOM 1912 HN'' CYT 113 16.650 10.975 3.049 1.00 0.21 ATOM 1913 C5 CYT 113 19.484 10.135 1.520 0.00 0.20 ATOM 1914 H5 CYT 113 20.178 10.131 2.360 1.00 0.20 ATOM 1915 C2' CYT 113 20.652 10.077 -2.743 0.00 0.23 ATOM 1916 H2' CYT 113 21.379 10.311 -1.970 1.00 0.23 ATOM 1917 H2'' CYT 113 20.374 10.973 -3.296 1.00 0.25 ATOM 1918 C3' CYT 113 21.197 9.010 -3.694 0.00 0.22 ATOM 1919 H3' CYT 113 22.286 9.018 -3.699 1.00 0.23 ATOM 1920 O3' CYT 113 20.676 9.230 -5.008 0.00 0.24 ATOM 1921 P CYT 114 21.263 10.437 -5.898 0.00 0.27 ATOM 1922 O1P CYT 114 22.525 10.893 -5.277 0.00 0.28 ATOM 1923 O2P CYT 114 21.252 10.010 -7.316 0.00 0.29 ATOM 1924 O5' CYT 114 20.166 11.600 -5.717 0.00 0.29 ATOM 1925 C5' CYT 114 18.849 11.400 -6.235 0.00 0.29 ATOM 1926 H5' CYT 114 18.403 10.539 -5.735 1.00 0.27 ATOM 1927 H5'' CYT 114 18.917 11.192 -7.303 1.00 0.31 ATOM 1928 C4' CYT 114 17.946 12.613 -6.024 0.00 0.32 ATOM 1929 H4' CYT 114 17.041 12.471 -6.615 1.00 0.33 ATOM 1930 O4' CYT 114 17.578 12.691 -4.651 0.00 0.30 ATOM 1931 C1' CYT 114 17.718 14.031 -4.201 0.00 0.32 ATOM 1932 H1' CYT 114 16.752 14.534 -4.290 1.00 0.33 ATOM 1933 N1 CYT 114 18.113 13.961 -2.774 0.00 0.30 ATOM 1934 C6 CYT 114 19.341 13.493 -2.397 0.00 0.29 ATOM 1935 H6 CYT 114 20.068 13.208 -3.160 1.00 0.29 ATOM 1936 C2 CYT 114 17.162 14.323 -1.835 0.00 0.30 ATOM 1937 O2 CYT 114 16.068 14.737 -2.208 0.00 0.31 ATOM 1938 N3 CYT 114 17.467 14.200 -0.519 0.00 0.28 ATOM 1939 C4 CYT 114 18.660 13.741 -0.127 0.00 0.28 ATOM 1940 N4 CYT 114 18.915 13.624 1.180 0.00 0.27 ATOM 1941 HN' CYT 114 19.809 13.272 1.491 1.00 0.27 ATOM 1942 HN'' CYT 114 18.210 13.885 1.858 1.00 0.27 ATOM 1943 C5 CYT 114 19.656 13.369 -1.089 0.00 0.28 ATOM 1944 H5 CYT 114 20.632 12.999 -0.776 1.00 0.27 ATOM 1945 C2' CYT 114 18.710 14.727 -5.122 0.00 0.34 ATOM 1946 H2' CYT 114 19.722 14.666 -4.736 1.00 0.34 ATOM 1947 H2'' CYT 114 18.422 15.768 -5.270 1.00 0.37 ATOM 1948 C3' CYT 114 18.581 13.949 -6.430 0.00 0.35 ATOM 1949 H3' CYT 114 19.569 13.784 -6.855 1.00 0.35 ATOM 1950 O3' CYT 114 17.747 14.660 -7.347 0.00 0.38 ATOM 1951 H3T CYT 114 16.937 14.153 -7.447 1.00 1.00 ATOM 1952 H5T GUA 115 11.247 15.732 8.090 1.00 0.84 ATOM 1953 O5' GUA 115 11.451 16.017 7.196 0.00 0.34 ATOM 1954 C5' GUA 115 10.617 17.141 6.906 0.00 0.36 ATOM 1955 H5' GUA 115 11.220 18.049 6.938 1.00 0.37 ATOM 1956 H5'' GUA 115 9.834 17.208 7.661 1.00 0.37 ATOM 1957 C4' GUA 115 9.973 17.021 5.529 0.00 0.35 ATOM 1958 H4' GUA 115 9.313 17.875 5.375 1.00 0.37 ATOM 1959 O4' GUA 115 11.003 17.045 4.533 0.00 0.34 ATOM 1960 C1' GUA 115 11.097 15.768 3.892 0.00 0.31 ATOM 1961 H1' GUA 115 10.856 15.890 2.835 1.00 0.32 ATOM 1962 N9 GUA 115 12.492 15.300 4.008 0.00 0.30 ATOM 1963 C4 GUA 115 13.392 15.193 2.976 0.00 0.29 ATOM 1964 N3 GUA 115 13.147 15.498 1.682 0.00 0.30 ATOM 1965 C2 GUA 115 14.210 15.291 0.905 0.00 0.30 ATOM 1966 N2 GUA 115 14.139 15.549 -0.399 0.00 0.31 ATOM 1967 HN' GUA 115 14.943 15.394 -0.989 1.00 0.31 ATOM 1968 HN'' GUA 115 13.280 15.902 -0.798 1.00 0.33 ATOM 1969 N1 GUA 115 15.421 14.820 1.373 0.00 0.29 ATOM 1970 H1 GUA 115 16.178 14.687 0.719 1.00 0.29 ATOM 1971 C6 GUA 115 15.695 14.502 2.697 0.00 0.28 ATOM 1972 O6 GUA 115 16.808 14.079 3.014 0.00 0.27 ATOM 1973 C5 GUA 115 14.563 14.722 3.528 0.00 0.28 ATOM 1974 N7 GUA 115 14.410 14.529 4.900 0.00 0.28 ATOM 1975 C8 GUA 115 13.178 14.887 5.115 0.00 0.29 ATOM 1976 H8 GUA 115 12.727 14.861 6.106 1.00 0.30 ATOM 1977 C2' GUA 115 10.082 14.825 4.523 0.00 0.31 ATOM 1978 H2' GUA 115 10.579 14.107 5.175 1.00 0.30 ATOM 1979 H2'' GUA 115 9.514 14.312 3.753 1.00 0.30 ATOM 1980 C3' GUA 115 9.171 15.737 5.330 0.00 0.33 ATOM 1981 H3' GUA 115 8.927 15.283 6.291 1.00 0.33 ATOM 1982 O3' GUA 115 7.979 16.015 4.585 0.00 0.34 ATOM 1983 P GUA 116 6.886 14.856 4.322 0.00 0.33 ATOM 1984 O1P GUA 116 7.040 13.827 5.376 0.00 0.32 ATOM 1985 O2P GUA 116 5.571 15.499 4.105 0.00 0.35 ATOM 1986 O5' GUA 116 7.375 14.224 2.921 0.00 0.31 ATOM 1987 C5' GUA 116 7.431 15.053 1.757 0.00 0.32 ATOM 1988 H5' GUA 116 7.986 15.959 1.997 1.00 0.33 ATOM 1989 H5'' GUA 116 6.415 15.327 1.473 1.00 0.34 ATOM 1990 C4' GUA 116 8.101 14.363 0.569 0.00 0.31 ATOM 1991 H4' GUA 116 8.090 15.042 -0.283 1.00 0.32 ATOM 1992 O4' GUA 116 9.467 14.085 0.921 0.00 0.29 ATOM 1993 C1' GUA 116 9.755 12.724 0.602 0.00 0.27 ATOM 1994 H1' GUA 116 10.187 12.703 -0.399 1.00 0.27 ATOM 1995 N9 GUA 116 10.771 12.228 1.545 0.00 0.25 ATOM 1996 C4 GUA 116 12.069 11.948 1.218 0.00 0.24 ATOM 1997 N3 GUA 116 12.591 12.023 -0.025 0.00 0.24 ATOM 1998 C2 GUA 116 13.881 11.688 -0.052 0.00 0.23 ATOM 1999 N2 GUA 116 14.548 11.686 -1.209 0.00 0.23 ATOM 2000 HN' GUA 116 15.529 11.430 -1.229 1.00 0.23 ATOM 2001 HN'' GUA 116 14.074 11.938 -2.065 1.00 0.24 ATOM 2002 N1 GUA 116 14.593 11.313 1.069 0.00 0.22 ATOM 2003 H1 GUA 116 15.568 11.078 0.968 1.00 0.22 ATOM 2004 C6 GUA 116 14.077 11.231 2.356 0.00 0.22 ATOM 2005 O6 GUA 116 14.807 10.901 3.291 0.00 0.22 ATOM 2006 C5 GUA 116 12.697 11.583 2.385 0.00 0.23 ATOM 2007 N7 GUA 116 11.800 11.628 3.453 0.00 0.24 ATOM 2008 C8 GUA 116 10.690 12.010 2.891 0.00 0.25 ATOM 2009 H8 GUA 116 9.760 12.113 3.447 1.00 0.26 ATOM 2010 C2' GUA 116 8.440 11.975 0.628 0.00 0.27 ATOM 2011 H2' GUA 116 8.192 11.656 1.640 1.00 0.27 ATOM 2012 H2'' GUA 116 8.458 11.130 -0.056 1.00 0.26 ATOM 2013 C3' GUA 116 7.469 13.030 0.145 0.00 0.29 ATOM 2014 H3' GUA 116 6.488 12.899 0.600 1.00 0.30 ATOM 2015 O3' GUA 116 7.391 12.963 -1.284 0.00 0.30 ATOM 2016 P THY 117 6.743 11.674 -2.000 0.00 0.28 ATOM 2017 O1P THY 117 5.956 10.932 -0.990 0.00 0.28 ATOM 2018 O2P THY 117 6.096 12.120 -3.252 0.00 0.30 ATOM 2019 O5' THY 117 8.036 10.778 -2.390 0.00 0.26 ATOM 2020 C5' THY 117 8.998 11.300 -3.320 0.00 0.26 ATOM 2021 H5' THY 117 9.429 12.209 -2.900 1.00 0.26 ATOM 2022 H5'' THY 117 8.487 11.551 -4.249 1.00 0.27 ATOM 2023 C4' THY 117 10.134 10.320 -3.635 0.00 0.24 ATOM 2024 H4' THY 117 10.735 10.733 -4.447 1.00 0.24 ATOM 2025 O4' THY 117 10.968 10.169 -2.479 0.00 0.22 ATOM 2026 C1' THY 117 11.248 8.785 -2.298 0.00 0.20 ATOM 2027 H1' THY 117 12.166 8.552 -2.843 1.00 0.20 ATOM 2028 N1 THY 117 11.484 8.552 -0.848 0.00 0.19 ATOM 2029 C6 THY 117 10.497 8.761 0.076 0.00 0.20 ATOM 2030 H6 THY 117 9.559 9.186 -0.268 1.00 0.21 ATOM 2031 C2 THY 117 12.756 8.178 -0.467 0.00 0.18 ATOM 2032 O2 THY 117 13.651 7.990 -1.289 0.00 0.18 ATOM 2033 N3 THY 117 12.970 8.030 0.886 0.00 0.18 ATOM 2034 H3 THY 117 13.916 7.827 1.162 1.00 0.17 ATOM 2035 C4 THY 117 12.038 8.210 1.890 0.00 0.19 ATOM 2036 O4 THY 117 12.359 8.074 3.075 0.00 0.18 ATOM 2037 C5 THY 117 10.727 8.596 1.402 0.00 0.20 ATOM 2038 CM THY 117 9.596 8.807 2.398 0.00 0.20 ATOM 2039 H51 THY 117 9.342 9.864 2.442 1.00 0.22 ATOM 2040 H52 THY 117 9.913 8.470 3.387 1.00 0.20 ATOM 2041 H53 THY 117 8.720 8.236 2.083 1.00 0.21 ATOM 2042 C2' THY 117 10.085 8.018 -2.902 0.00 0.21 ATOM 2043 H2' THY 117 9.280 7.895 -2.180 1.00 0.21 ATOM 2044 H2'' THY 117 10.417 7.055 -3.282 1.00 0.20 ATOM 2045 C3' THY 117 9.650 8.925 -4.051 0.00 0.22 ATOM 2046 H3' THY 117 8.567 8.905 -4.179 1.00 0.23 ATOM 2047 O3' THY 117 10.316 8.486 -5.239 0.00 0.22 ATOM 2048 P GUA 118 9.695 7.239 -6.048 0.00 0.22 ATOM 2049 O1P GUA 118 8.241 7.202 -5.773 0.00 0.23 ATOM 2050 O2P GUA 118 10.168 7.326 -7.449 0.00 0.22 ATOM 2051 O5' GUA 118 10.359 5.927 -5.376 0.00 0.19 ATOM 2052 C5' GUA 118 11.735 5.590 -5.600 0.00 0.18 ATOM 2053 H5' GUA 118 12.360 6.398 -5.225 1.00 0.18 ATOM 2054 H5'' GUA 118 11.904 5.480 -6.673 1.00 0.19 ATOM 2055 C4' GUA 118 12.121 4.286 -4.893 0.00 0.16 ATOM 2056 H4' GUA 118 13.036 3.901 -5.344 1.00 0.16 ATOM 2057 O4' GUA 118 12.363 4.540 -3.505 0.00 0.15 ATOM 2058 C1' GUA 118 11.650 3.585 -2.724 0.00 0.14 ATOM 2059 H1' GUA 118 12.294 2.726 -2.523 1.00 0.13 ATOM 2060 N9 GUA 118 11.299 4.239 -1.443 0.00 0.14 ATOM 2061 C4 GUA 118 11.993 4.129 -0.265 0.00 0.13 ATOM 2062 N3 GUA 118 13.127 3.410 -0.088 0.00 0.12 ATOM 2063 C2 GUA 118 13.597 3.499 1.159 0.00 0.11 ATOM 2064 N2 GUA 118 14.732 2.876 1.484 0.00 0.11 ATOM 2065 HN' GUA 118 15.229 2.339 0.787 1.00 0.10 ATOM 2066 HN'' GUA 118 15.110 2.962 2.420 1.00 0.10 ATOM 2067 N1 GUA 118 12.977 4.235 2.153 0.00 0.12 ATOM 2068 H1 GUA 118 13.363 4.254 3.088 1.00 0.12 ATOM 2069 C6 GUA 118 11.813 4.970 1.997 0.00 0.13 ATOM 2070 O6 GUA 118 11.343 5.571 2.969 0.00 0.14 ATOM 2071 C5 GUA 118 11.312 4.889 0.660 0.00 0.14 ATOM 2072 N7 GUA 118 10.183 5.485 0.069 0.00 0.15 ATOM 2073 C8 GUA 118 10.249 5.061 -1.165 0.00 0.15 ATOM 2074 H8 GUA 118 9.617 5.419 -1.972 1.00 0.17 ATOM 2075 C2' GUA 118 10.462 3.136 -3.579 0.00 0.15 ATOM 2076 H2' GUA 118 9.619 3.809 -3.470 1.00 0.16 ATOM 2077 H2'' GUA 118 10.175 2.113 -3.333 1.00 0.15 ATOM 2078 C3' GUA 118 11.032 3.213 -4.995 0.00 0.16 ATOM 2079 H3' GUA 118 10.287 3.507 -5.734 1.00 0.17 ATOM 2080 O3' GUA 118 11.566 1.939 -5.349 0.00 0.15 ATOM 2081 P THY 119 10.510 0.754 -5.638 0.00 0.16 ATOM 2082 O1P THY 119 9.153 1.342 -5.691 0.00 0.17 ATOM 2083 O2P THY 119 11.015 -0.039 -6.780 0.00 0.17 ATOM 2084 O5' THY 119 10.615 -0.142 -4.309 0.00 0.15 ATOM 2085 C5' THY 119 11.784 -0.927 -4.135 0.00 0.14 ATOM 2086 H5' THY 119 12.656 -0.295 -4.299 1.00 0.14 ATOM 2087 H5'' THY 119 11.778 -1.714 -4.883 1.00 0.15 ATOM 2088 C4' THY 119 11.904 -1.563 -2.757 0.00 0.13 ATOM 2089 H4' THY 119 12.820 -2.159 -2.738 1.00 0.13 ATOM 2090 O4' THY 119 11.997 -0.562 -1.765 0.00 0.13 ATOM 2091 C1' THY 119 11.830 -1.204 -0.497 0.00 0.12 ATOM 2092 H1' THY 119 12.822 -1.454 -0.137 1.00 0.12 ATOM 2093 N1 THY 119 11.181 -0.215 0.378 0.00 0.12 ATOM 2094 C6 THY 119 10.296 0.655 -0.159 0.00 0.12 ATOM 2095 H6 THY 119 10.118 0.562 -1.223 1.00 0.13 ATOM 2096 C2 THY 119 11.498 -0.207 1.707 0.00 0.11 ATOM 2097 O2 THY 119 12.285 -1.011 2.198 0.00 0.10 ATOM 2098 N3 THY 119 10.872 0.755 2.471 0.00 0.11 ATOM 2099 H3 THY 119 11.177 0.798 3.436 1.00 0.11 ATOM 2100 C4 THY 119 9.942 1.692 2.015 0.00 0.12 ATOM 2101 O4 THY 119 9.422 2.499 2.793 0.00 0.13 ATOM 2102 C5 THY 119 9.673 1.588 0.582 0.00 0.13 ATOM 2103 CM THY 119 8.714 2.550 -0.110 0.00 0.14 ATOM 2104 H51 THY 119 7.729 2.089 -0.179 1.00 0.15 ATOM 2105 H52 THY 119 9.080 2.765 -1.115 1.00 0.14 ATOM 2106 H53 THY 119 8.644 3.476 0.459 1.00 0.14 ATOM 2107 C2' THY 119 10.984 -2.454 -0.763 0.00 0.13 ATOM 2108 H2' THY 119 10.040 -2.367 -0.244 1.00 0.13 ATOM 2109 H2'' THY 119 11.515 -3.358 -0.469 1.00 0.13 ATOM 2110 C3' THY 119 10.751 -2.417 -2.286 0.00 0.14 ATOM 2111 H3' THY 119 9.797 -1.949 -2.516 1.00 0.14 ATOM 2112 O3' THY 119 10.823 -3.722 -2.849 0.00 0.14 ATOM 2113 P THY 120 9.521 -4.665 -2.793 0.00 0.15 ATOM 2114 O1P THY 120 8.316 -3.805 -2.807 0.00 0.16 ATOM 2115 O2P THY 120 9.682 -5.742 -3.789 0.00 0.17 ATOM 2116 O5' THY 120 9.684 -5.299 -1.330 0.00 0.14 ATOM 2117 C5' THY 120 10.826 -6.120 -1.114 0.00 0.14 ATOM 2118 H5' THY 120 11.709 -5.592 -1.475 1.00 0.14 ATOM 2119 H5'' THY 120 10.707 -7.035 -1.694 1.00 0.15 ATOM 2120 C4' THY 120 11.051 -6.507 0.334 0.00 0.13 ATOM 2121 H4' THY 120 11.925 -7.150 0.337 1.00 0.13 ATOM 2122 O4' THY 120 11.321 -5.360 1.139 0.00 0.12 ATOM 2123 C1' THY 120 10.824 -5.590 2.469 0.00 0.12 ATOM 2124 H1' THY 120 11.642 -5.545 3.186 1.00 0.12 ATOM 2125 N1 THY 120 9.869 -4.507 2.761 0.00 0.12 ATOM 2126 C6 THY 120 9.157 -3.944 1.748 0.00 0.12 ATOM 2127 H6 THY 120 9.468 -4.126 0.737 1.00 0.13 ATOM 2128 C2 THY 120 9.710 -4.103 4.080 0.00 0.11 ATOM 2129 O2 THY 120 10.382 -4.568 4.994 0.00 0.12 ATOM 2130 N3 THY 120 8.783 -3.106 4.295 0.00 0.11 ATOM 2131 H3 THY 120 8.607 -2.838 5.260 1.00 0.11 ATOM 2132 C4 THY 120 8.015 -2.494 3.320 0.00 0.12 ATOM 2133 O4 THY 120 7.237 -1.588 3.609 0.00 0.12 ATOM 2134 C5 THY 120 8.251 -2.994 1.981 0.00 0.12 ATOM 2135 CM THY 120 7.373 -2.500 0.844 0.00 0.14 ATOM 2136 H51 THY 120 7.307 -1.419 0.872 1.00 0.15 ATOM 2137 H52 THY 120 6.386 -2.935 0.936 1.00 0.15 ATOM 2138 H53 THY 120 7.816 -2.812 -0.102 1.00 0.15 ATOM 2139 C2' THY 120 10.196 -6.989 2.490 0.00 0.13 ATOM 2140 H2' THY 120 9.265 -6.983 3.056 1.00 0.13 ATOM 2141 H2'' THY 120 10.894 -7.720 2.901 1.00 0.13 ATOM 2142 C3' THY 120 9.930 -7.270 1.015 0.00 0.13 ATOM 2143 H3' THY 120 8.921 -6.948 0.744 1.00 0.13 ATOM 2144 O3' THY 120 10.102 -8.666 0.727 0.00 0.14 ATOM 2145 P THY 121 8.841 -9.663 0.569 0.00 0.15 ATOM 2146 O1P THY 121 7.766 -8.940 -0.150 0.00 0.16 ATOM 2147 O2P THY 121 9.356 -10.931 0.025 0.00 0.16 ATOM 2148 O5' THY 121 8.346 -9.932 2.080 0.00 0.14 ATOM 2149 C5' THY 121 9.196 -10.591 3.023 0.00 0.14 ATOM 2150 H5' THY 121 10.160 -10.087 3.047 1.00 0.13 ATOM 2151 H5'' THY 121 9.342 -11.626 2.710 1.00 0.15 ATOM 2152 C4' THY 121 8.597 -10.578 4.424 0.00 0.13 ATOM 2153 H4' THY 121 9.269 -10.992 5.170 1.00 0.13 ATOM 2154 O4' THY 121 8.398 -9.191 4.744 0.00 0.13 ATOM 2155 C1' THY 121 7.106 -8.982 5.298 0.00 0.13 ATOM 2156 H1' THY 121 7.207 -8.915 6.384 1.00 0.12 ATOM 2157 N1 THY 121 6.575 -7.681 4.776 0.00 0.12 ATOM 2158 C6 THY 121 6.003 -7.560 3.526 0.00 0.13 ATOM 2159 H6 THY 121 5.921 -8.430 2.887 1.00 0.14 ATOM 2160 C2 THY 121 6.608 -6.608 5.640 0.00 0.12 ATOM 2161 O2 THY 121 7.118 -6.698 6.753 0.00 0.12 ATOM 2162 N3 THY 121 6.035 -5.430 5.193 0.00 0.12 ATOM 2163 H3 THY 121 5.963 -4.697 5.884 1.00 0.12 ATOM 2164 C4 THY 121 5.449 -5.224 3.955 0.00 0.12 ATOM 2165 O4 THY 121 4.986 -4.126 3.645 0.00 0.13 ATOM 2166 C5 THY 121 5.458 -6.403 3.111 0.00 0.13 ATOM 2167 CM THY 121 4.773 -6.370 1.757 0.00 0.15 ATOM 2168 H51 THY 121 4.070 -7.200 1.694 1.00 0.17 ATOM 2169 H52 THY 121 5.516 -6.469 0.970 1.00 0.16 ATOM 2170 H53 THY 121 4.236 -5.431 1.638 1.00 0.19 ATOM 2171 C2' THY 121 6.245 -10.203 4.977 0.00 0.14 ATOM 2172 H2' THY 121 5.579 -10.022 4.145 1.00 0.15 ATOM 2173 H2'' THY 121 5.671 -10.500 5.851 1.00 0.14 ATOM 2174 C3' THY 121 7.248 -11.291 4.617 0.00 0.14 ATOM 2175 H3' THY 121 6.899 -11.839 3.746 1.00 0.15 ATOM 2176 O3' THY 121 7.356 -12.171 5.748 0.00 0.14 ATOM 2177 P GUA 122 6.170 -13.214 6.091 0.00 0.16 ATOM 2178 O1P GUA 122 5.402 -13.461 4.852 0.00 0.17 ATOM 2179 O2P GUA 122 6.749 -14.355 6.834 0.00 0.17 ATOM 2180 O5' GUA 122 5.229 -12.385 7.105 0.00 0.15 ATOM 2181 C5' GUA 122 5.739 -11.958 8.372 0.00 0.14 ATOM 2182 H5' GUA 122 6.635 -11.370 8.205 1.00 0.14 ATOM 2183 H5'' GUA 122 5.993 -12.835 8.966 1.00 0.15 ATOM 2184 C4' GUA 122 4.728 -11.113 9.135 0.00 0.14 ATOM 2185 H4' GUA 122 5.081 -10.888 10.142 1.00 0.14 ATOM 2186 O4' GUA 122 4.534 -9.868 8.441 0.00 0.14 ATOM 2187 C1' GUA 122 3.135 -9.605 8.367 0.00 0.13 ATOM 2188 H1' GUA 122 2.836 -9.034 9.246 1.00 0.13 ATOM 2189 N9 GUA 122 2.877 -8.805 7.166 0.00 0.14 ATOM 2190 C4 GUA 122 2.548 -7.471 7.142 0.00 0.13 ATOM 2191 N3 GUA 122 2.402 -6.667 8.225 0.00 0.13 ATOM 2192 C2 GUA 122 2.072 -5.415 7.883 0.00 0.14 ATOM 2193 N2 GUA 122 1.887 -4.488 8.825 0.00 0.14 ATOM 2194 HN' GUA 122 1.995 -4.728 9.799 1.00 0.15 ATOM 2195 HN'' GUA 122 1.637 -3.542 8.562 1.00 0.15 ATOM 2196 N1 GUA 122 1.903 -5.002 6.577 0.00 0.14 ATOM 2197 H1 GUA 122 1.653 -4.040 6.398 1.00 0.14 ATOM 2198 C6 GUA 122 2.049 -5.813 5.459 0.00 0.14 ATOM 2199 O6 GUA 122 1.877 -5.353 4.337 0.00 0.15 ATOM 2200 C5 GUA 122 2.398 -7.141 5.817 0.00 0.14 ATOM 2201 N7 GUA 122 2.631 -8.251 5.007 0.00 0.15 ATOM 2202 C8 GUA 122 2.906 -9.187 5.858 0.00 0.14 ATOM 2203 H8 GUA 122 3.142 -10.207 5.552 1.00 0.15 ATOM 2204 C2' GUA 122 2.441 -10.954 8.377 0.00 0.14 ATOM 2205 H2' GUA 122 2.415 -11.384 7.376 1.00 0.14 ATOM 2206 H2'' GUA 122 1.434 -10.877 8.799 1.00 0.14 ATOM 2207 C3' GUA 122 3.350 -11.757 9.290 0.00 0.14 ATOM 2208 H3' GUA 122 3.362 -12.815 9.025 1.00 0.15 ATOM 2209 O3' GUA 122 2.927 -11.591 10.643 0.00 0.14 ATOM 2210 P THY 123 1.528 -12.204 11.138 0.00 0.14 ATOM 2211 O1P THY 123 0.932 -12.974 10.021 0.00 0.15 ATOM 2212 O2P THY 123 1.749 -12.857 12.445 0.00 0.14 ATOM 2213 O5' THY 123 0.629 -10.887 11.378 0.00 0.13 ATOM 2214 C5' THY 123 1.061 -9.929 12.350 0.00 0.13 ATOM 2215 H5' THY 123 1.987 -9.469 12.001 1.00 0.13 ATOM 2216 H5'' THY 123 1.257 -10.445 13.291 1.00 0.14 ATOM 2217 C4' THY 123 0.031 -8.831 12.599 0.00 0.14 ATOM 2218 H4' THY 123 0.334 -8.266 13.480 1.00 0.14 ATOM 2219 O4' THY 123 -0.022 -7.935 11.480 0.00 0.14 ATOM 2220 C1' THY 123 -1.372 -7.789 11.034 0.00 0.14 ATOM 2221 H1' THY 123 -1.780 -6.843 11.398 1.00 0.16 ATOM 2222 N1 THY 123 -1.350 -7.735 9.542 0.00 0.14 ATOM 2223 C6 THY 123 -1.035 -8.838 8.787 0.00 0.13 ATOM 2224 H6 THY 123 -0.787 -9.775 9.284 1.00 0.14 ATOM 2225 C2 THY 123 -1.642 -6.513 8.937 0.00 0.14 ATOM 2226 O2 THY 123 -1.925 -5.508 9.590 0.00 0.15 ATOM 2227 N3 THY 123 -1.599 -6.487 7.556 0.00 0.14 ATOM 2228 H3 THY 123 -1.812 -5.603 7.107 1.00 0.14 ATOM 2229 C4 THY 123 -1.293 -7.552 6.730 0.00 0.14 ATOM 2230 O4 THY 123 -1.277 -7.411 5.507 0.00 0.14 ATOM 2231 C5 THY 123 -1.003 -8.780 7.438 0.00 0.14 ATOM 2232 CM THY 123 -0.656 -10.036 6.644 0.00 0.15 ATOM 2233 H51 THY 123 -1.295 -10.858 6.968 1.00 0.15 ATOM 2234 H52 THY 123 0.388 -10.297 6.816 1.00 0.14 ATOM 2235 H53 THY 123 -0.814 -9.849 5.582 1.00 0.16 ATOM 2236 C2' THY 123 -2.193 -8.932 11.629 0.00 0.15 ATOM 2237 H2' THY 123 -2.301 -9.747 10.918 1.00 0.15 ATOM 2238 H2'' THY 123 -3.172 -8.571 11.947 1.00 0.17 ATOM 2239 C3' THY 123 -1.373 -9.379 12.842 0.00 0.15 ATOM 2240 H3' THY 123 -1.363 -10.466 12.920 1.00 0.15 ATOM 2241 O3' THY 123 -1.914 -8.796 14.024 0.00 0.16 ATOM 2242 P GUA 124 -3.305 -9.344 14.608 0.00 0.17 ATOM 2243 O1P GUA 124 -3.570 -10.671 14.007 0.00 0.18 ATOM 2244 O2P GUA 124 -3.286 -9.189 16.079 0.00 0.19 ATOM 2245 O5' GUA 124 -4.356 -8.296 14.003 0.00 0.17 ATOM 2246 C5' GUA 124 -4.237 -6.923 14.366 0.00 0.17 ATOM 2247 H5' GUA 124 -3.258 -6.558 14.055 1.00 0.17 ATOM 2248 H5'' GUA 124 -4.319 -6.836 15.450 1.00 0.18 ATOM 2249 C4' GUA 124 -5.310 -6.061 13.724 0.00 0.17 ATOM 2250 H4' GUA 124 -5.268 -5.067 14.168 1.00 0.17 ATOM 2251 O4' GUA 124 -5.064 -5.943 12.313 0.00 0.16 ATOM 2252 C1' GUA 124 -6.252 -6.284 11.593 0.00 0.15 ATOM 2253 H1' GUA 124 -6.800 -5.377 11.348 1.00 0.15 ATOM 2254 N9 GUA 124 -5.843 -6.948 10.336 0.00 0.14 ATOM 2255 C4 GUA 124 -5.856 -6.379 9.080 0.00 0.14 ATOM 2256 N3 GUA 124 -6.273 -5.124 8.781 0.00 0.15 ATOM 2257 C2 GUA 124 -6.168 -4.851 7.475 0.00 0.15 ATOM 2258 N2 GUA 124 -6.541 -3.658 7.007 0.00 0.16 ATOM 2259 HN' GUA 124 -6.461 -3.454 6.019 1.00 0.16 ATOM 2260 HN'' GUA 124 -6.904 -2.959 7.639 1.00 0.17 ATOM 2261 N1 GUA 124 -5.689 -5.750 6.545 0.00 0.15 ATOM 2262 H1 GUA 124 -5.643 -5.471 5.575 1.00 0.15 ATOM 2263 C6 GUA 124 -5.255 -7.038 6.827 0.00 0.14 ATOM 2264 O6 GUA 124 -4.837 -7.759 5.920 0.00 0.14 ATOM 2265 C5 GUA 124 -5.366 -7.335 8.217 0.00 0.14 ATOM 2266 N7 GUA 124 -5.046 -8.501 8.912 0.00 0.14 ATOM 2267 C8 GUA 124 -5.350 -8.207 10.144 0.00 0.14 ATOM 2268 H8 GUA 124 -5.220 -8.915 10.963 1.00 0.14 ATOM 2269 C2' GUA 124 -7.104 -7.134 12.521 0.00 0.16 ATOM 2270 H2' GUA 124 -6.846 -8.189 12.423 1.00 0.16 ATOM 2271 H2'' GUA 124 -8.161 -6.975 12.330 1.00 0.16 ATOM 2272 C3' GUA 124 -6.722 -6.612 13.902 0.00 0.17 ATOM 2273 H3' GUA 124 -6.740 -7.414 14.640 1.00 0.18 ATOM 2274 O3' GUA 124 -7.580 -5.544 14.290 0.00 0.18 ATOM 2275 P CYT 125 -9.140 -5.789 14.576 0.00 0.19 ATOM 2276 O1P CYT 125 -9.411 -7.241 14.496 0.00 0.20 ATOM 2277 O2P CYT 125 -9.516 -5.026 15.786 0.00 0.21 ATOM 2278 O5' CYT 125 -9.796 -5.075 13.300 0.00 0.17 ATOM 2279 C5' CYT 125 -9.487 -3.698 13.096 0.00 0.17 ATOM 2280 H5' CYT 125 -8.404 -3.591 13.018 1.00 0.17 ATOM 2281 H5'' CYT 125 -9.833 -3.131 13.960 1.00 0.18 ATOM 2282 C4' CYT 125 -10.123 -3.116 11.844 0.00 0.16 ATOM 2283 H4' CYT 125 -9.888 -2.052 11.800 1.00 0.17 ATOM 2284 O4' CYT 125 -9.560 -3.767 10.693 0.00 0.16 ATOM 2285 C1' CYT 125 -10.608 -4.290 9.869 0.00 0.16 ATOM 2286 H1' CYT 125 -10.778 -3.584 9.051 1.00 0.16 ATOM 2287 N1 CYT 125 -10.138 -5.599 9.293 0.00 0.15 ATOM 2288 C6 CYT 125 -9.911 -6.710 10.077 0.00 0.15 ATOM 2289 H6 CYT 125 -10.041 -6.660 11.148 1.00 0.16 ATOM 2290 C2 CYT 125 -9.906 -5.648 7.917 0.00 0.14 ATOM 2291 O2 CYT 125 -10.096 -4.652 7.221 0.00 0.15 ATOM 2292 N3 CYT 125 -9.459 -6.816 7.372 0.00 0.14 ATOM 2293 C4 CYT 125 -9.244 -7.895 8.129 0.00 0.14 ATOM 2294 N4 CYT 125 -8.799 -9.017 7.565 0.00 0.14 ATOM 2295 HN' CYT 125 -8.628 -9.834 8.134 1.00 0.15 ATOM 2296 HN'' CYT 125 -8.632 -9.050 6.570 1.00 0.14 ATOM 2297 C5 CYT 125 -9.474 -7.862 9.534 0.00 0.14 ATOM 2298 H5 CYT 125 -9.318 -8.747 10.148 1.00 0.15 ATOM 2299 C2' CYT 125 -11.886 -4.338 10.711 0.00 0.17 ATOM 2300 H2' CYT 125 -12.039 -5.306 11.177 1.00 0.17 ATOM 2301 H2'' CYT 125 -12.750 -4.067 10.104 1.00 0.18 ATOM 2302 C3' CYT 125 -11.639 -3.281 11.778 0.00 0.17 ATOM 2303 H3' CYT 125 -12.038 -3.601 12.739 1.00 0.18 ATOM 2304 O3' CYT 125 -12.221 -2.046 11.373 0.00 0.18 ATOM 2305 P ADE 126 -13.814 -1.898 11.249 0.00 0.21 ATOM 2306 O1P ADE 126 -14.449 -3.024 11.967 0.00 0.21 ATOM 2307 O2P ADE 126 -14.184 -0.504 11.583 0.00 0.23 ATOM 2308 O5' ADE 126 -14.033 -2.114 9.675 0.00 0.20 ATOM 2309 C5' ADE 126 -13.358 -1.240 8.770 0.00 0.20 ATOM 2310 H5' ADE 126 -12.282 -1.411 8.859 1.00 0.19 ATOM 2311 H5'' ADE 126 -13.579 -0.207 9.039 1.00 0.22 ATOM 2312 C4' ADE 126 -13.773 -1.479 7.328 0.00 0.21 ATOM 2313 H4' ADE 126 -13.380 -0.667 6.716 1.00 0.22 ATOM 2314 O4' ADE 126 -13.225 -2.714 6.857 0.00 0.19 ATOM 2315 C1' ADE 126 -14.275 -3.530 6.332 0.00 0.20 ATOM 2316 H1' ADE 126 -14.326 -3.403 5.247 1.00 0.21 ATOM 2317 N9 ADE 126 -13.932 -4.933 6.644 0.00 0.19 ATOM 2318 C4 ADE 126 -13.386 -5.838 5.767 0.00 0.18 ATOM 2319 N3 ADE 126 -13.115 -5.616 4.466 0.00 0.18 ATOM 2320 C2 ADE 126 -12.588 -6.689 3.893 0.00 0.17 ATOM 2321 H2 ADE 126 -12.339 -6.599 2.837 1.00 0.18 ATOM 2322 N1 ADE 126 -12.331 -7.863 4.467 0.00 0.17 ATOM 2323 C6 ADE 126 -12.609 -8.061 5.765 0.00 0.18 ATOM 2324 N6 ADE 126 -12.335 -9.246 6.316 0.00 0.19 ATOM 2325 HN' ADE 126 -11.926 -9.983 5.753 1.00 0.19 ATOM 2326 HN'' ADE 126 -12.534 -9.408 7.292 1.00 0.19 ATOM 2327 C5 ADE 126 -13.173 -6.989 6.472 0.00 0.18 ATOM 2328 N7 ADE 126 -13.582 -6.836 7.797 0.00 0.18 ATOM 2329 C8 ADE 126 -14.017 -5.609 7.830 0.00 0.19 ATOM 2330 H8 ADE 126 -14.415 -5.155 8.737 1.00 0.20 ATOM 2331 C2' ADE 126 -15.572 -3.029 6.945 0.00 0.22 ATOM 2332 H2' ADE 126 -15.769 -3.520 7.898 1.00 0.22 ATOM 2333 H2'' ADE 126 -16.403 -3.169 6.257 1.00 0.24 ATOM 2334 C3' ADE 126 -15.287 -1.548 7.146 0.00 0.23 ATOM 2335 H3' ADE 126 -15.794 -1.164 8.032 1.00 0.24 ATOM 2336 O3' ADE 126 -15.665 -0.817 5.986 0.00 0.25 ATOM 2337 P GUA 127 -17.213 -0.700 5.581 0.00 0.29 ATOM 2338 O1P GUA 127 -18.029 -1.170 6.723 0.00 0.30 ATOM 2339 O2P GUA 127 -17.444 0.646 5.010 0.00 0.31 ATOM 2340 O5' GUA 127 -17.327 -1.779 4.397 0.00 0.29 ATOM 2341 C5' GUA 127 -16.501 -1.605 3.245 0.00 0.28 ATOM 2342 H5' GUA 127 -15.456 -1.697 3.552 1.00 0.26 ATOM 2343 H5'' GUA 127 -16.664 -0.606 2.839 1.00 0.30 ATOM 2344 C4' GUA 127 -16.779 -2.631 2.156 0.00 0.30 ATOM 2345 H4' GUA 127 -16.244 -2.334 1.254 1.00 0.31 ATOM 2346 O4' GUA 127 -16.298 -3.914 2.568 0.00 0.27 ATOM 2347 C1' GUA 127 -17.332 -4.885 2.406 0.00 0.29 ATOM 2348 H1' GUA 127 -17.214 -5.386 1.441 1.00 0.30 ATOM 2349 N9 GUA 127 -17.175 -5.876 3.496 0.00 0.27 ATOM 2350 C4 GUA 127 -16.578 -7.106 3.373 0.00 0.26 ATOM 2351 N3 GUA 127 -16.072 -7.620 2.232 0.00 0.26 ATOM 2352 C2 GUA 127 -15.550 -8.830 2.410 0.00 0.25 ATOM 2353 N2 GUA 127 -15.008 -9.476 1.378 0.00 0.25 ATOM 2354 HN' GUA 127 -14.611 -10.396 1.510 1.00 0.25 ATOM 2355 HN'' GUA 127 -14.993 -9.045 0.464 1.00 0.26 ATOM 2356 N1 GUA 127 -15.531 -9.482 3.625 0.00 0.25 ATOM 2357 H1 GUA 127 -15.116 -10.398 3.678 1.00 0.25 ATOM 2358 C6 GUA 127 -16.043 -8.977 4.814 0.00 0.25 ATOM 2359 O6 GUA 127 -15.964 -9.639 5.853 0.00 0.26 ATOM 2360 C5 GUA 127 -16.603 -7.682 4.625 0.00 0.25 ATOM 2361 N7 GUA 127 -17.213 -6.829 5.541 0.00 0.27 ATOM 2362 C8 GUA 127 -17.525 -5.790 4.815 0.00 0.27 ATOM 2363 H8 GUA 127 -18.023 -4.916 5.232 1.00 0.28 ATOM 2364 C2' GUA 127 -18.651 -4.128 2.403 0.00 0.33 ATOM 2365 H2' GUA 127 -19.037 -4.012 3.415 1.00 0.33 ATOM 2366 H2'' GUA 127 -19.377 -4.624 1.765 1.00 0.36 ATOM 2367 C3' GUA 127 -18.261 -2.777 1.814 0.00 0.34 ATOM 2368 H3' GUA 127 -18.849 -1.973 2.258 1.00 0.35 ATOM 2369 O3' GUA 127 -18.421 -2.807 0.395 0.00 0.37 ATOM 2370 P GUA 128 -19.893 -2.824 -0.253 0.00 0.42 ATOM 2371 O1P GUA 128 -20.860 -2.388 0.778 0.00 0.43 ATOM 2372 O2P GUA 128 -19.834 -2.124 -1.555 0.00 0.45 ATOM 2373 O5' GUA 128 -20.127 -4.390 -0.532 0.00 0.42 ATOM 2374 C5' GUA 128 -19.246 -5.067 -1.431 0.00 0.41 ATOM 2375 H5' GUA 128 -18.231 -5.014 -1.026 1.00 0.38 ATOM 2376 H5'' GUA 128 -19.272 -4.566 -2.398 1.00 0.44 ATOM 2377 C4' GUA 128 -19.618 -6.532 -1.620 0.00 0.42 ATOM 2378 H4' GUA 128 -19.039 -6.931 -2.452 1.00 0.43 ATOM 2379 O4' GUA 128 -19.278 -7.263 -0.438 0.00 0.39 ATOM 2380 C1' GUA 128 -20.394 -8.057 -0.066 0.00 0.42 ATOM 2381 H1' GUA 128 -20.320 -9.022 -0.569 1.00 0.43 ATOM 2382 N9 GUA 128 -20.323 -8.275 1.393 0.00 0.40 ATOM 2383 C4 GUA 128 -19.772 -9.379 1.992 0.00 0.38 ATOM 2384 N3 GUA 128 -19.269 -10.451 1.343 0.00 0.38 ATOM 2385 C2 GUA 128 -18.797 -11.374 2.180 0.00 0.37 ATOM 2386 N2 GUA 128 -18.263 -12.496 1.699 0.00 0.37 ATOM 2387 HN' GUA 128 -18.214 -12.645 0.701 1.00 0.38 ATOM 2388 HN'' GUA 128 -17.904 -13.197 2.333 1.00 0.37 ATOM 2389 N1 GUA 128 -18.825 -11.242 3.553 0.00 0.37 ATOM 2390 H1 GUA 128 -18.448 -11.986 4.122 1.00 0.37 ATOM 2391 C6 GUA 128 -19.336 -10.148 4.241 0.00 0.38 ATOM 2392 O6 GUA 128 -19.306 -10.121 5.468 0.00 0.38 ATOM 2393 C5 GUA 128 -19.841 -9.163 3.348 0.00 0.38 ATOM 2394 N7 GUA 128 -20.434 -7.931 3.615 0.00 0.40 ATOM 2395 C8 GUA 128 -20.694 -7.463 2.430 0.00 0.41 ATOM 2396 H8 GUA 128 -21.172 -6.499 2.280 1.00 0.42 ATOM 2397 C2' GUA 128 -21.623 -7.326 -0.583 0.00 0.47 ATOM 2398 H2' GUA 128 -21.914 -6.518 0.083 1.00 0.47 ATOM 2399 H2'' GUA 128 -22.449 -8.018 -0.746 1.00 0.50 ATOM 2400 C3' GUA 128 -21.107 -6.773 -1.908 0.00 0.48 ATOM 2401 H3' GUA 128 -21.606 -5.836 -2.151 1.00 0.50 ATOM 2402 O3' GUA 128 -21.289 -7.728 -2.957 0.00 0.50 ATOM 2403 H3T GUA 128 -21.214 -7.255 -3.789 1.00 1.08 END @DNA_DNA_PAIRS:dna_pairs_quarts.setup flags exclude * include bonds angles impr orie end mini powell nstep=20 end stop