From 41a9ad04a3f66686a9132f2971b2d56cead380e1 Mon Sep 17 00:00:00 2001 From: Patrick Li Date: Thu, 13 Jun 2024 14:29:04 -0400 Subject: [PATCH] move test_acnsolvated folder --- test_acnsolvated/Co_plus3_bpy3.frcmod | 286 - .../Co_plus3_bpy3_acn_solvated.inpcrd | 1235 --- .../Co_plus3_bpy3_acn_solvated.mol2 | 4950 ------------ .../Co_plus3_bpy3_acn_solvated.pdb | 2873 ------- .../Co_plus3_bpy3_acn_solvated.prmtop | 7053 ----------------- .../Co_plus3_bpy3_acn_solvated_packmol.inp | 19 - .../Co_plus3_bpy3_acn_solvated_packmol.out | 176 - test_acnsolvated/Co_plus3_dry.pdb | 66 - test_acnsolvated/Co_plus3_dry.prmtop | 479 -- test_acnsolvated/ch3cn.pdb | 7 - test_acnsolvated/ch3cn.xyz | 8 - .../leap_Co_plus3_bpy3_acn_solvated.cmd | 30 - 12 files changed, 17182 deletions(-) delete mode 100644 test_acnsolvated/Co_plus3_bpy3.frcmod delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated.inpcrd delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated.mol2 delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated.prmtop delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.inp delete mode 100644 test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.out delete mode 100644 test_acnsolvated/Co_plus3_dry.pdb delete mode 100644 test_acnsolvated/Co_plus3_dry.prmtop delete mode 100644 test_acnsolvated/ch3cn.pdb delete mode 100644 test_acnsolvated/ch3cn.xyz delete mode 100644 test_acnsolvated/leap_Co_plus3_bpy3_acn_solvated.cmd diff --git a/test_acnsolvated/Co_plus3_bpy3.frcmod b/test_acnsolvated/Co_plus3_bpy3.frcmod deleted file mode 100644 index 454e863..0000000 --- a/test_acnsolvated/Co_plus3_bpy3.frcmod +++ /dev/null @@ -1,286 +0,0 @@ -Created by ParmEd -MASS -M1 58.930 -Y7 14.010 -ca 12.010 -cp 12.010 -Y8 14.010 -h4 1.008 -ha 1.008 -Y9 14.010 -Z1 14.010 -Z2 14.010 -Z3 14.010 - -BOND -M1-Y7 84.700 1.964 -M1-Y8 84.700 1.964 -M1-Y9 84.000 1.966 -M1-Z1 84.200 1.965 -M1-Z2 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22.0720 29.6380 22.6140 CT 18 C3N -0.236648 - 143 H4 23.0690 29.9250 22.6620 HC 18 C3N 0.114711 - 144 H5 21.7270 30.0610 21.6730 HC 18 C3N 0.114711 - 145 H6 21.5060 30.0730 23.4470 HC 18 C3N 0.114711 - 146 N1 30.0000 16.9350 14.5280 YN 19 C3N -0.489715 - 147 C2 29.2050 17.6030 14.9380 YC 19 C3N 0.382240 - 148 C3 28.0850 18.3490 15.4350 CT 19 C3N -0.236648 - 149 H4 27.5560 17.8340 16.1660 HC 19 C3N 0.114711 - 150 H5 28.3880 19.2660 15.9350 HC 19 C3N 0.114711 - 151 H6 27.4330 18.5870 14.5850 HC 19 C3N 0.114711 - 152 N1 27.2050 19.0880 8.5890 YN 20 C3N -0.489715 - 153 C2 27.2210 19.0830 7.4730 YC 20 C3N 0.382240 - 154 C3 27.1000 19.0210 6.0440 CT 20 C3N -0.236648 - 155 H4 26.2660 19.5320 5.6940 HC 20 C3N 0.114711 - 156 H5 27.9310 19.5070 5.5380 HC 20 C3N 0.114711 - 157 H6 27.0540 17.9640 5.7550 HC 20 C3N 0.114711 - 158 N1 11.1050 20.9720 30.0100 YN 21 C3N -0.489715 - 159 C2 12.1270 20.6170 29.7350 YC 21 C3N 0.382240 - 160 C3 13.3750 20.0320 29.3350 CT 21 C3N -0.236648 - 161 H4 13.3630 19.7070 28.3490 HC 21 C3N 0.114711 - 162 H5 14.1940 20.7480 29.3590 HC 21 C3N 0.114711 - 163 H6 13.5900 19.1980 30.0130 HC 21 C3N 0.114711 - 164 N1 9.1140 4.5510 21.9290 YN 22 C3N -0.489715 - 165 C2 9.5520 4.0510 21.0320 YC 22 C3N 0.382240 - 166 C3 9.9740 3.3610 19.8460 CT 22 C3N -0.236648 - 167 H4 9.4510 3.6670 19.0030 HC 22 C3N 0.114711 - 168 H5 11.0120 3.5670 19.5960 HC 22 C3N 0.114711 - 169 H6 9.8370 2.2860 20.0150 HC 22 C3N 0.114711 - 170 N1 15.3680 13.6080 21.8980 YN 23 C3N -0.489715 - 171 C2 14.8820 14.0870 22.7830 YC 23 C3N 0.382240 - 172 C3 14.1890 14.5690 23.9420 CT 23 C3N -0.236648 - 173 H4 14.3430 13.9690 24.7760 HC 23 C3N 0.114711 - 174 H5 14.5440 15.5470 24.2600 HC 23 C3N 0.114711 - 175 H6 13.1200 14.6220 23.6990 HC 23 C3N 0.114711 - 176 N1 2.9760 23.4220 5.3580 YN 24 C3N -0.489715 - 177 C2 3.2360 23.6600 6.4180 YC 24 C3N 0.382240 - 178 C3 3.7090 24.0030 7.7280 CT 24 C3N -0.236648 - 179 H4 4.1040 24.9620 7.7690 HC 24 C3N 0.114711 - 180 H5 2.9090 24.0220 8.4650 HC 24 C3N 0.114711 - 181 H6 4.4650 23.2630 8.0190 HC 24 C3N 0.114711 - 182 N1 29.0900 18.2720 0.5020 YN 25 C3N -0.489715 - 183 C2 28.1050 17.7650 0.6400 YC 25 C3N 0.382240 - 184 C3 26.9130 17.0110 0.9030 CT 25 C3N -0.236648 - 185 H4 26.7480 16.8700 1.9180 HC 25 C3N 0.114711 - 186 H5 26.0160 17.5250 0.5650 HC 25 C3N 0.114711 - 187 H6 27.0040 16.0460 0.3890 HC 25 C3N 0.114711 - 188 N1 14.8920 10.4780 1.4960 YN 26 C3N -0.489715 - 189 C2 15.1830 9.4320 1.7560 YC 26 C3N 0.382240 - 190 C3 15.6590 8.1480 2.1860 CT 26 C3N -0.236648 - 191 H4 15.6250 8.0370 3.2170 HC 26 C3N 0.114711 - 192 H5 15.0410 7.3340 1.8180 HC 26 C3N 0.114711 - 193 H6 16.6870 8.0300 1.8200 HC 26 C3N 0.114711 - 194 N1 7.5350 20.8300 15.6120 YN 27 C3N -0.489715 - 195 C2 7.4210 21.1500 14.5490 YC 27 C3N 0.382240 - 196 C3 7.2550 21.7020 13.2340 CT 27 C3N -0.236648 - 197 H4 7.9030 22.4930 13.0510 HC 27 C3N 0.114711 - 198 H5 7.4950 20.9860 12.4520 HC 27 C3N 0.114711 - 199 H6 6.2120 22.0270 13.1350 HC 27 C3N 0.114711 - 200 N1 22.2920 2.3910 12.2670 YN 28 C3N -0.489715 - 201 C2 22.1450 1.6940 11.4080 YC 28 C3N 0.382240 - 202 C3 22.0980 0.8300 10.2630 CT 28 C3N -0.236648 - 203 H4 22.8680 0.1340 10.2590 HC 28 C3N 0.114711 - 204 H5 21.1980 0.2190 10.2430 HC 28 C3N 0.114711 - 205 H6 22.1410 1.4580 9.3640 HC 28 C3N 0.114711 - 206 N1 23.0720 12.0640 18.8270 YN 29 C3N -0.489715 - 207 C2 21.9600 12.1170 18.7480 YC 29 C3N 0.382240 - 208 C3 20.5490 12.3240 18.5860 CT 29 C3N -0.236648 - 209 H4 20.2940 12.5800 17.6120 HC 29 C3N 0.114711 - 210 H5 19.9740 11.4210 18.7740 HC 29 C3N 0.114711 - 211 H6 20.2410 13.1130 19.2840 HC 29 C3N 0.114711 - 212 N1 19.9710 27.3100 11.6380 YN 30 C3N -0.489715 - 213 C2 19.3760 27.9200 12.3590 YC 30 C3N 0.382240 - 214 C3 18.6590 28.6080 13.3950 CT 30 C3N -0.236648 - 215 H4 19.2700 28.8760 14.1900 HC 30 C3N 0.114711 - 216 H5 18.2500 29.5560 13.0540 HC 30 C3N 0.114711 - 217 H6 17.8480 27.9530 13.7360 HC 30 C3N 0.114711 - 218 N1 27.7750 24.7700 22.1880 YN 31 C3N -0.489715 - 219 C2 28.3830 24.1920 21.4510 YC 31 C3N 0.382240 - 220 C3 29.1160 23.5470 20.4000 CT 31 C3N -0.236648 - 221 H4 29.7400 24.2030 19.8900 HC 31 C3N 0.114711 - 222 H5 29.7950 22.7860 20.7760 HC 31 C3N 0.114711 - 223 H6 28.3910 23.0930 19.7120 HC 31 C3N 0.114711 - 224 N1 15.3400 21.7380 11.9740 YN 32 C3N -0.489715 - 225 C2 15.9980 21.9920 12.8400 YC 32 C3N 0.382240 - 226 C3 16.9510 22.2390 13.8840 CT 32 C3N -0.236648 - 227 H4 17.8330 22.6530 13.5250 HC 32 C3N 0.114711 - 228 H5 16.5960 22.9720 14.6040 HC 32 C3N 0.114711 - 229 H6 17.1520 21.2860 14.3900 HC 32 C3N 0.114711 - 230 N1 4.9580 14.9330 22.0340 YN 33 C3N -0.489715 - 231 C2 5.4600 15.8990 21.7860 YC 33 C3N 0.382240 - 232 C3 6.2120 17.0570 21.3970 CT 33 C3N -0.236648 - 233 H4 6.3950 17.0880 20.3750 HC 33 C3N 0.114711 - 234 H5 5.6750 17.9830 21.5900 HC 33 C3N 0.114711 - 235 H6 7.1550 17.0510 21.9570 HC 33 C3N 0.114711 - 236 N1 11.0600 25.5900 21.5480 YN 34 C3N -0.489715 - 237 C2 10.1300 24.9860 21.6860 YC 34 C3N 0.382240 - 238 C3 9.0190 24.1180 21.9500 CT 34 C3N -0.236648 - 239 H4 8.8580 23.9770 22.9660 HC 34 C3N 0.114711 - 240 H5 8.0780 24.5320 21.5950 HC 34 C3N 0.114711 - 241 H6 9.2140 23.1590 21.4540 HC 34 C3N 0.114711 - 242 N1 29.5000 10.9150 16.0040 YN 35 C3N -0.489715 - 243 C2 28.4310 11.1480 15.7820 YC 35 C3N 0.382240 - 244 C3 27.0990 11.4630 15.3510 CT 35 C3N -0.236648 - 245 H4 26.7710 10.8410 14.5870 HC 35 C3N 0.114711 - 246 H5 26.3640 11.3150 16.1380 HC 35 C3N 0.114711 - 247 H6 27.0890 12.5110 15.0250 HC 35 C3N 0.114711 - 248 N1 26.0830 4.8840 12.3920 YN 36 C3N -0.489715 - 249 C2 25.5980 5.4310 11.5480 YC 36 C3N 0.382240 - 250 C3 24.9790 6.0020 10.3860 CT 36 C3N -0.236648 - 251 H4 24.1390 5.4730 10.0830 HC 36 C3N 0.114711 - 252 H5 24.6000 7.0040 10.5700 HC 36 C3N 0.114711 - 253 H6 25.7280 6.0290 9.5840 HC 36 C3N 0.114711 - 254 N1 25.9480 8.6830 24.8540 YN 37 C3N -0.489715 - 255 C2 26.2930 9.5760 24.2790 YC 37 C3N 0.382240 - 256 C3 26.8510 10.6370 23.4910 CT 37 C3N -0.236648 - 257 H4 26.9840 10.3660 22.4970 HC 37 C3N 0.114711 - 258 H5 26.1940 11.5020 23.4370 HC 37 C3N 0.114711 - 259 H6 27.8090 10.9250 23.9420 HC 37 C3N 0.114711 - 260 N1 7.6090 20.4030 17.8380 YN 38 C3N -0.489715 - 261 C2 8.4290 19.9720 18.4610 YC 38 C3N 0.382240 - 262 C3 9.5660 19.5400 19.2230 CT 38 C3N -0.236648 - 263 H4 9.8880 20.2610 19.8990 HC 38 C3N 0.114711 - 264 H5 9.3410 18.6810 19.8510 HC 38 C3N 0.114711 - 265 H6 10.3680 19.2870 18.5190 HC 38 C3N 0.114711 - 266 N1 4.3730 17.2080 23.6070 YN 39 C3N -0.489715 - 267 C2 5.1020 16.4470 23.9750 YC 39 C3N 0.382240 - 268 C3 6.0320 15.5380 24.5810 CT 39 C3N -0.236648 - 269 H4 5.6550 15.1010 25.4440 HC 39 C3N 0.114711 - 270 H5 6.2590 14.6890 23.9400 HC 39 C3N 0.114711 - 271 H6 6.9520 16.0940 24.8020 HC 39 C3N 0.114711 - 272 N1 14.5220 9.8340 29.0060 YN 40 C3N -0.489715 - 273 C2 14.3360 10.2710 27.9960 YC 40 C3N 0.382240 - 274 C3 14.0850 10.6910 26.6470 CT 40 C3N -0.236648 - 275 H4 13.2120 10.2830 26.2600 HC 40 C3N 0.114711 - 276 H5 13.9240 11.7640 26.5710 HC 40 C3N 0.114711 - 277 H6 14.9490 10.4000 26.0370 HC 40 C3N 0.114711 - 278 N1 23.4790 11.8980 5.2120 YN 41 C3N -0.489715 - 279 C2 24.4200 12.4690 5.3970 YC 41 C3N 0.382240 - 280 C3 25.5650 13.3180 5.5590 CT 41 C3N -0.236648 - 281 H4 25.3240 14.2310 5.9900 HC 41 C3N 0.114711 - 282 H5 26.2990 12.8960 6.2420 HC 41 C3N 0.114711 - 283 H6 26.0180 13.4660 4.5710 HC 41 C3N 0.114711 - 284 N1 26.3340 28.3930 21.1880 YN 42 C3N -0.489715 - 285 C2 26.9010 28.2720 22.1420 YC 42 C3N 0.382240 - 286 C3 27.7520 28.0870 23.2830 CT 42 C3N -0.236648 - 287 H4 28.6000 28.6850 23.2460 HC 42 C3N 0.114711 - 288 H5 27.2680 28.3820 24.2110 HC 42 C3N 0.114711 - 289 H6 28.0290 27.0270 23.3280 HC 42 C3N 0.114711 - 290 N1 0.1810 16.6960 21.6130 YN 43 C3N -0.489715 - 291 C2 0.8900 17.4490 22.0310 YC 43 C3N 0.382240 - 292 C3 1.6810 18.4870 22.6290 CT 43 C3N -0.236648 - 293 H4 1.5070 18.5820 23.6480 HC 43 C3N 0.114711 - 294 H5 2.7470 18.2810 22.5680 HC 43 C3N 0.114711 - 295 H6 1.4530 19.4260 22.1090 HC 43 C3N 0.114711 - 296 N1 5.8830 15.7990 16.8060 YN 44 C3N -0.489715 - 297 C2 5.1340 14.9890 16.9800 YC 44 C3N 0.382240 - 298 C3 4.2710 13.8890 17.3050 CT 44 C3N -0.236648 - 299 H4 4.0890 13.8140 18.3240 HC 44 C3N 0.114711 - 300 H5 3.2790 14.0010 16.8730 HC 44 C3N 0.114711 - 301 H6 4.7390 12.9710 16.9290 HC 44 C3N 0.114711 - 302 N1 19.4930 8.7030 6.1430 YN 45 C3N -0.489715 - 303 C2 19.3500 7.7220 5.6300 YC 45 C3N 0.382240 - 304 C3 19.0170 6.4900 4.9740 CT 45 C3N -0.236648 - 305 H4 18.4410 6.6370 4.1220 HC 45 C3N 0.114711 - 306 H5 19.8960 5.9680 4.6030 HC 45 C3N 0.114711 - 307 H6 18.4850 5.8570 5.6940 HC 45 C3N 0.114711 - 308 N1 26.1820 29.6420 8.5630 YN 46 C3N -0.489715 - 309 C2 26.6760 28.7510 9.0200 YC 46 C3N 0.382240 - 310 C3 27.4220 27.7000 9.6530 CT 46 C3N -0.236648 - 311 H4 27.6320 27.9070 10.6490 HC 46 C3N 0.114711 - 312 H5 26.8660 26.7670 9.6960 HC 46 C3N 0.114711 - 313 H6 28.3490 27.5560 9.0860 HC 46 C3N 0.114711 - 314 N1 15.5540 29.7340 5.4450 YN 47 C3N -0.489715 - 315 C2 16.1110 29.0630 6.1420 YC 47 C3N 0.382240 - 316 C3 16.7110 28.1040 7.0260 CT 47 C3N -0.236648 - 317 H4 16.7900 27.1630 6.5950 HC 47 C3N 0.114711 - 318 H5 17.7380 28.3590 7.2770 HC 47 C3N 0.114711 - 319 H6 16.1040 28.0610 7.9390 HC 47 C3N 0.114711 - 320 N1 7.5810 10.3660 11.1950 YN 48 C3N -0.489715 - 321 C2 7.5390 11.2190 10.4760 YC 48 C3N 0.382240 - 322 C3 7.5730 12.2320 9.4610 CT 48 C3N -0.236648 - 323 H4 7.2820 11.8730 8.5310 HC 48 C3N 0.114711 - 324 H5 6.8700 13.0380 9.6570 HC 48 C3N 0.114711 - 325 H6 8.5940 12.6310 9.4170 HC 48 C3N 0.114711 - 326 N1 1.9230 21.8300 25.4440 YN 49 C3N -0.489715 - 327 C2 2.5930 20.9480 25.3020 YC 49 C3N 0.382240 - 328 C3 3.4600 19.8050 25.2710 CT 49 C3N -0.236648 - 329 H4 3.0810 19.0050 25.8140 HC 49 C3N 0.114711 - 330 H5 3.5780 19.4030 24.2680 HC 49 C3N 0.114711 - 331 H6 4.4360 20.1110 25.6660 HC 49 C3N 0.114711 - 332 N1 9.9860 14.7210 29.2490 YN 50 C3N -0.489715 - 333 C2 10.5580 15.6790 29.2620 YC 50 C3N 0.382240 - 334 C3 11.3030 16.8950 29.4300 CT 50 C3N -0.236648 - 335 H4 12.1930 16.7480 29.9440 HC 50 C3N 0.114711 - 336 H5 11.6200 17.3200 28.4800 HC 50 C3N 0.114711 - 337 H6 10.6640 17.6110 29.9630 HC 50 C3N 0.114711 - 338 N1 2.5360 14.0090 0.0020 YN 51 C3N -0.489715 - 339 C2 2.3370 15.0550 0.3370 YC 51 C3N 0.382240 - 340 C3 2.0150 16.3390 0.8900 CT 51 C3N -0.236648 - 341 H4 2.3720 16.4550 1.8590 HC 51 C3N 0.114711 - 342 H5 2.4840 17.1540 0.3440 HC 51 C3N 0.114711 - 343 H6 0.9240 16.4530 0.8660 HC 51 C3N 0.114711 - 344 N1 0.0410 26.9480 4.1430 YN 52 C3N -0.489715 - 345 C2 0.4910 27.9690 4.1080 YC 52 C3N 0.382240 - 346 C3 0.9470 29.3240 3.9830 CT 52 C3N -0.236648 - 347 H4 0.2420 30.0120 4.3110 HC 52 C3N 0.114711 - 348 H5 1.8150 29.5270 4.6050 HC 52 C3N 0.114711 - 349 H6 1.1950 29.5000 2.9290 HC 52 C3N 0.114711 - 350 N1 10.8130 27.0060 11.3130 YN 53 C3N -0.489715 - 351 C2 11.0990 27.4690 12.2880 YC 53 C3N 0.382240 - 352 C3 11.4600 28.1980 13.4700 CT 53 C3N -0.236648 - 353 H4 10.7710 28.9390 13.7050 HC 53 C3N 0.114711 - 354 H5 11.4740 27.5680 14.3560 HC 53 C3N 0.114711 - 355 H6 12.4540 28.6340 13.3080 HC 53 C3N 0.114711 - 356 N1 11.1960 14.8860 2.9740 YN 54 C3N -0.489715 - 357 C2 12.3120 14.8760 3.0100 YC 54 C3N 0.382240 - 358 C3 13.7380 14.7170 3.0110 CT 54 C3N -0.236648 - 359 H4 14.0990 14.3680 2.1020 HC 54 C3N 0.114711 - 360 H5 14.2590 15.6620 3.1490 HC 54 C3N 0.114711 - 361 H6 14.0000 14.0260 3.8210 HC 54 C3N 0.114711 - 362 N1 12.4550 24.7550 18.8680 YN 55 C3N -0.489715 - 363 C2 12.2140 25.7800 19.2380 YC 55 C3N 0.382240 - 364 C3 12.0230 27.1460 19.6330 CT 55 C3N -0.236648 - 365 H4 11.9540 27.7890 18.8200 HC 55 C3N 0.114711 - 366 H5 11.0850 27.2970 20.1610 HC 55 C3N 0.114711 - 367 H6 12.8630 27.4310 20.2780 HC 55 C3N 0.114711 - 368 N1 16.0830 14.6820 25.9660 YN 56 C3N -0.489715 - 369 C2 16.8690 14.8890 25.2010 YC 56 C3N 0.382240 - 370 C3 17.8510 15.0150 24.1620 CT 56 C3N -0.236648 - 371 H4 17.4570 14.8330 23.2190 HC 56 C3N 0.114711 - 372 H5 18.2450 16.0260 24.0860 HC 56 C3N 0.114711 - 373 H6 18.6660 14.3140 24.3810 HC 56 C3N 0.114711 - 374 N1 22.8470 15.7870 23.9500 YN 57 C3N -0.489715 - 375 C2 23.8550 15.6280 23.4960 YC 57 C3N 0.382240 - 376 C3 25.2040 15.4160 23.0560 CT 57 C3N -0.236648 - 377 H4 25.6290 14.5660 23.4730 HC 57 C3N 0.114711 - 378 H5 25.2650 15.2370 21.9850 HC 57 C3N 0.114711 - 379 H6 25.7880 16.3070 23.3180 HC 57 C3N 0.114711 - 380 N1 14.5120 27.4630 25.9640 YN 58 C3N -0.489715 - 381 C2 13.4620 27.6450 26.2970 YC 58 C3N 0.382240 - 382 C3 12.1440 27.7900 26.8450 CT 58 C3N -0.236648 - 383 H4 12.1570 28.1260 27.8270 HC 58 C3N 0.114711 - 384 H5 11.5600 28.5440 26.3220 HC 58 C3N 0.114711 - 385 H6 11.6410 26.8170 26.7770 HC 58 C3N 0.114711 - 386 N1 8.8850 11.7980 22.8950 YN 59 C3N -0.489715 - 387 C2 9.9410 12.1620 22.8820 YC 59 C3N 0.382240 - 388 C3 11.2440 12.7610 22.9170 CT 59 C3N -0.236648 - 389 H4 11.4760 13.1540 23.8500 HC 59 C3N 0.114711 - 390 H5 12.0370 12.0380 22.7380 HC 59 C3N 0.114711 - 391 H6 11.2760 13.5450 22.1510 HC 59 C3N 0.114711 - 392 N1 4.8870 21.0980 28.1070 YN 60 C3N -0.489715 - 393 C2 5.9500 21.0320 28.4400 YC 60 C3N 0.382240 - 394 C3 7.2830 20.8110 28.9240 CT 60 C3N -0.236648 - 395 H4 7.6880 19.9190 28.5790 HC 60 C3N 0.114711 - 396 H5 7.9820 21.5650 28.5710 HC 60 C3N 0.114711 - 397 H6 7.2490 20.8190 30.0210 HC 60 C3N 0.114711 - 398 N1 24.3670 22.4500 0.0030 YN 61 C3N -0.489715 - 399 C2 24.0140 21.5870 0.6170 YC 61 C3N 0.382240 - 400 C3 23.4190 20.5250 1.3760 CT 61 C3N -0.236648 - 401 H4 22.7300 19.9790 0.8240 HC 61 C3N 0.114711 - 402 H5 24.1480 19.7810 1.6870 HC 61 C3N 0.114711 - 403 H6 22.9400 20.9680 2.2580 HC 61 C3N 0.114711 - 404 N1 22.9980 25.5560 23.8480 YN 62 C3N -0.489715 - 405 C2 22.9740 25.6290 24.9620 YC 62 C3N 0.382240 - 406 C3 22.8310 25.6210 26.3900 CT 62 C3N -0.236648 - 407 H4 22.9100 24.6670 26.7910 HC 62 C3N 0.114711 - 408 H5 23.6230 26.1760 26.8880 HC 62 C3N 0.114711 - 409 H6 21.8570 26.0630 26.6340 HC 62 C3N 0.114711 - 410 N1 13.3270 5.5970 8.0270 YN 63 C3N -0.489715 - 411 C2 13.3160 6.2620 7.1300 YC 63 C3N 0.382240 - 412 C3 13.1510 7.1230 5.9940 CT 63 C3N -0.236648 - 413 H4 12.6420 7.9970 6.2300 HC 63 C3N 0.114711 - 414 H5 14.1010 7.4760 5.6010 HC 63 C3N 0.114711 - 415 H6 12.6140 6.5620 5.2190 HC 63 C3N 0.114711 - 416 N1 11.0740 23.5250 17.2620 YN 64 C3N -0.489715 - 417 C2 12.1600 23.5290 17.0040 YC 64 C3N 0.382240 - 418 C3 13.5300 23.4040 16.5950 CT 64 C3N -0.236648 - 419 H4 13.6310 23.3080 15.5660 HC 64 C3N 0.114711 - 420 H5 14.1140 24.2920 16.8290 HC 64 C3N 0.114711 - 421 H6 13.9570 22.5330 17.1070 HC 64 C3N 0.114711 - 422 N1 13.0440 16.1600 1.3770 YN 65 C3N -0.489715 - 423 C2 13.6660 17.0790 1.2600 YC 65 C3N 0.382240 - 424 C3 14.5460 18.1840 1.0060 CT 65 C3N -0.236648 - 425 H4 14.5950 18.4290 -0.0020 HC 65 C3N 0.114711 - 426 H5 14.2050 19.1020 1.4780 HC 65 C3N 0.114711 - 427 H6 15.5410 17.9170 1.3850 HC 65 C3N 0.114711 - 428 N1 18.4310 5.5850 26.9330 YN 66 C3N -0.489715 - 429 C2 18.3710 5.4180 28.0350 YC 66 C3N 0.382240 - 430 C3 18.4240 5.1260 29.4390 CT 66 C3N -0.236648 - 431 H4 19.3200 5.4230 29.8730 HC 66 C3N 0.114711 - 432 H5 17.6720 5.6720 30.0030 HC 66 C3N 0.114711 - 433 H6 18.2740 4.0470 29.5650 HC 66 C3N 0.114711 - 434 N1 18.8500 17.8100 29.4900 YN 67 C3N -0.489715 - 435 C2 19.0660 18.7010 28.8530 YC 67 C3N 0.382240 - 436 C3 19.1980 19.8840 28.0510 CT 67 C3N -0.236648 - 437 H4 18.8620 20.7350 28.5410 HC 67 C3N 0.114711 - 438 H5 20.2350 20.1120 27.8190 HC 67 C3N 0.114711 - 439 H6 18.6350 19.7260 27.1230 HC 67 C3N 0.114711 - 440 N1 0.1340 5.5710 6.6750 YN 68 C3N -0.489715 - 441 C2 0.9830 4.8470 6.7150 YC 68 C3N 0.382240 - 442 C3 2.1430 4.0030 6.6640 CT 68 C3N -0.236648 - 443 H4 3.0220 4.5260 6.8440 HC 68 C3N 0.114711 - 444 H5 2.1340 3.2400 7.4380 HC 68 C3N 0.114711 - 445 H6 2.1720 3.5300 5.6750 HC 68 C3N 0.114711 - 446 N1 21.8380 17.4910 14.5070 YN 69 C3N -0.489715 - 447 C2 21.9200 18.0650 15.4610 YC 69 C3N 0.382240 - 448 C3 21.9990 18.9280 16.6050 CT 69 C3N -0.236648 - 449 H4 21.1530 19.5200 16.7150 HC 69 C3N 0.114711 - 450 H5 22.0480 18.3730 17.5390 HC 69 C3N 0.114711 - 451 H6 22.8950 19.5530 16.4960 HC 69 C3N 0.114711 - 452 N1 7.1070 6.7300 27.5090 YN 70 C3N -0.489715 - 453 C2 7.9090 7.1250 28.1770 YC 70 C3N 0.382240 - 454 C3 8.8460 7.7500 29.0670 CT 70 C3N -0.236648 - 455 H4 8.4410 7.9320 30.0050 HC 70 C3N 0.114711 - 456 H5 9.7040 7.1150 29.2750 HC 70 C3N 0.114711 - 457 H6 9.1790 8.6860 28.6020 HC 70 C3N 0.114711 - 458 N1 19.1950 13.3970 21.3120 YN 71 C3N -0.489715 - 459 C2 19.7890 14.2450 21.7300 YC 71 C3N 0.382240 - 460 C3 20.4210 15.3870 22.3270 CT 71 C3N -0.236648 - 461 H4 20.2360 15.4550 23.3470 HC 71 C3N 0.114711 - 462 H5 21.5060 15.3380 22.2650 HC 71 C3N 0.114711 - 463 H6 20.0590 16.2830 21.8090 HC 71 C3N 0.114711 - 464 N1 24.1280 18.7190 14.8760 YN 72 C3N -0.489715 - 465 C2 24.2050 17.8300 15.5460 YC 72 C3N 0.382240 - 466 C3 24.3270 16.7840 16.5220 CT 72 C3N -0.236648 - 467 H4 23.6770 16.9100 17.3220 HC 72 C3N 0.114711 - 468 H5 24.0560 15.8110 16.1210 HC 72 C3N 0.114711 - 469 H6 25.3670 16.7670 16.8690 HC 72 C3N 0.114711 - 470 N1 18.3740 0.0570 5.5530 YN 73 C3N -0.489715 - 471 C2 19.3800 0.2070 6.0110 YC 73 C3N 0.382240 - 472 C3 20.7080 0.4870 6.4800 CT 73 C3N -0.236648 - 473 H4 20.9040 1.5050 6.5330 HC 73 C3N 0.114711 - 474 H5 20.8680 0.1400 7.4980 HC 73 C3N 0.114711 - 475 H6 21.4160 -0.0070 5.8030 HC 73 C3N 0.114711 - 476 N1 16.9080 8.5810 14.2590 YN 74 C3N -0.489715 - 477 C2 17.1410 7.5310 14.5600 YC 74 C3N 0.382240 - 478 C3 17.5360 6.2410 15.0470 CT 74 C3N -0.236648 - 479 H4 17.4280 6.1550 16.0760 HC 74 C3N 0.114711 - 480 H5 16.9120 5.4410 14.6550 HC 74 C3N 0.114711 - 481 H6 18.5800 6.0750 14.7550 HC 74 C3N 0.114711 - 482 N1 20.3310 6.4730 23.0540 YN 75 C3N -0.489715 - 483 C2 20.2280 7.5800 23.1520 YC 75 C3N 0.382240 - 484 C3 20.1870 8.9930 23.3990 CT 75 C3N -0.236648 - 485 H4 21.1350 9.4150 23.4520 HC 75 C3N 0.114711 - 486 H5 19.7080 9.5410 22.5910 HC 75 C3N 0.114711 - 487 H6 19.6400 9.1560 24.3350 HC 75 C3N 0.114711 - 488 N1 1.1560 18.1760 10.8530 YN 76 C3N -0.489715 - 489 C2 2.1810 18.2320 11.2930 YC 76 C3N 0.382240 - 490 C3 3.4580 18.4410 11.9130 CT 76 C3N -0.236648 - 491 H4 3.3770 18.6530 12.9270 HC 76 C3N 0.114711 - 492 H5 4.0820 17.5510 11.8850 HC 76 C3N 0.114711 - 493 H6 3.9590 19.2630 11.3870 HC 76 C3N 0.114711 - 494 N1 6.5870 18.4790 23.5300 YN 77 C3N -0.489715 - 495 C2 7.2390 18.8200 24.3690 YC 77 C3N 0.382240 - 496 C3 7.9520 19.3140 25.5120 CT 77 C3N -0.236648 - 497 H4 7.5550 18.9690 26.4080 HC 77 C3N 0.114711 - 498 H5 8.9830 18.9690 25.5380 HC 77 C3N 0.114711 - 499 H6 7.9270 20.4100 25.4780 HC 77 C3N 0.114711 - 500 N1 14.8380 29.9340 23.5820 YN 78 C3N -0.489715 - 501 C2 15.7910 29.3520 23.5730 YC 78 C3N 0.382240 - 502 C3 16.9360 28.4900 23.5000 CT 78 C3N -0.236648 - 503 H4 17.1000 28.1280 22.5400 HC 78 C3N 0.114711 - 504 H5 17.8600 29.0090 23.7410 HC 78 C3N 0.114711 - 505 H6 16.7800 27.6610 24.2020 HC 78 C3N 0.114711 - 506 N1 8.9480 22.3200 16.4310 YN 79 C3N -0.489715 - 507 C2 9.5880 21.4970 16.0330 YC 79 C3N 0.382240 - 508 C3 10.5230 20.4940 15.6090 CT 79 C3N -0.236648 - 509 H4 10.9420 19.9790 16.4070 HC 79 C3N 0.114711 - 510 H5 10.0510 19.7120 15.0180 HC 79 C3N 0.114711 - 511 H6 11.3030 20.9880 15.0170 HC 79 C3N 0.114711 - 512 N1 24.7470 28.0750 16.4810 YN 80 C3N -0.489715 - 513 C2 23.9940 27.3390 16.8520 YC 80 C3N 0.382240 - 514 C3 23.1380 26.2890 17.3240 CT 80 C3N -0.236648 - 515 H4 23.5240 25.8060 18.1580 HC 80 C3N 0.114711 - 516 H5 22.1750 26.6620 17.6650 HC 80 C3N 0.114711 - 517 H6 22.9910 25.5780 16.5010 HC 80 C3N 0.114711 - 518 N1 21.8380 5.0590 22.2990 YN 81 C3N -0.489715 - 519 C2 22.6820 4.7580 21.6340 YC 81 C3N 0.382240 - 520 C3 23.6630 4.3140 20.6850 CT 81 C3N -0.236648 - 521 H4 23.4810 4.6720 19.7280 HC 81 C3N 0.114711 - 522 H5 24.6580 4.6860 20.9140 HC 81 C3N 0.114711 - 523 H6 23.6650 3.2160 20.6910 HC 81 C3N 0.114711 - 524 N1 11.1530 21.3790 22.7020 YN 82 C3N -0.489715 - 525 C2 11.2090 22.3230 23.2960 YC 82 C3N 0.382240 - 526 C3 11.4060 23.5680 23.9810 CT 82 C3N -0.236648 - 527 H4 11.4870 24.3720 23.3280 HC 82 C3N 0.114711 - 528 H5 10.5600 23.8330 24.6110 HC 82 C3N 0.114711 - 529 H6 12.3120 23.4770 24.5930 HC 82 C3N 0.114711 - 530 N1 20.0090 18.2430 18.7610 YN 83 C3N -0.489715 - 531 C2 19.5570 18.1740 17.7430 YC 83 C3N 0.382240 - 532 C3 19.1080 18.1400 16.3800 CT 83 C3N -0.236648 - 533 H4 19.7500 17.6030 15.7640 HC 83 C3N 0.114711 - 534 H5 18.1570 17.6250 16.2710 HC 83 C3N 0.114711 - 535 H6 19.0140 19.1750 16.0300 HC 83 C3N 0.114711 - 536 N1 21.0090 28.0290 9.8360 YN 84 C3N -0.489715 - 537 C2 20.8090 27.2040 9.1110 YC 84 C3N 0.382240 - 538 C3 20.4040 26.1660 8.2060 CT 84 C3N -0.236648 - 539 H4 19.7280 26.5030 7.4930 HC 84 C3N 0.114711 - 540 H5 21.2340 25.7860 7.6160 HC 84 C3N 0.114711 - 541 H6 19.9660 25.3540 8.7990 HC 84 C3N 0.114711 - 542 N1 3.2060 16.3510 26.5070 YN 85 C3N -0.489715 - 543 C2 4.1740 16.9050 26.4460 YC 85 C3N 0.382240 - 544 C3 5.3350 17.7430 26.3540 CT 85 C3N -0.236648 - 545 H4 5.3280 18.5100 27.0540 HC 85 C3N 0.114711 - 546 H5 6.2530 17.2030 26.5730 HC 85 C3N 0.114711 - 547 H6 5.3760 18.1510 25.3370 HC 85 C3N 0.114711 - 548 N1 8.8300 3.4490 13.5970 YN 86 C3N -0.489715 - 549 C2 8.2640 2.6750 14.1680 YC 86 C3N 0.382240 - 550 C3 7.6690 1.6180 14.9360 CT 86 C3N -0.236648 - 551 H4 8.0530 1.5630 15.8990 HC 86 C3N 0.114711 - 552 H5 6.6040 1.7690 15.0910 HC 86 C3N 0.114711 - 553 H6 7.8380 0.6750 14.4000 HC 86 C3N 0.114711 - 554 N1 22.4790 2.4480 26.4670 YN 87 C3N -0.489715 - 555 C2 21.9690 3.4150 26.2400 YC 87 C3N 0.382240 - 556 C3 21.4430 4.7010 25.8780 CT 87 C3N -0.236648 - 557 H4 21.5170 4.8880 24.8600 HC 87 C3N 0.114711 - 558 H5 20.3770 4.7820 26.0780 HC 87 C3N 0.114711 - 559 H6 21.9880 5.4620 26.4510 HC 87 C3N 0.114711 - 560 N1 23.8980 11.8760 24.8470 YN 88 C3N -0.489715 - 561 C2 23.0270 12.3290 24.3140 YC 88 C3N 0.382240 - 562 C3 21.8820 12.7740 23.5720 CT 88 C3N -0.236648 - 563 H4 21.0350 12.2080 23.7720 HC 88 C3N 0.114711 - 564 H5 21.5850 13.7850 23.8380 HC 88 C3N 0.114711 - 565 H6 22.1330 12.7270 22.5050 HC 88 C3N 0.114711 - 566 N1 19.5680 30.0190 18.8180 YN 89 C3N -0.489715 - 567 C2 20.5910 29.5730 18.8380 YC 89 C3N 0.382240 - 568 C3 21.8830 28.9720 19.0120 CT 89 C3N -0.236648 - 569 H4 21.8260 28.0200 19.4240 HC 89 C3N 0.114711 - 570 H5 22.3950 28.8130 18.0660 HC 89 C3N 0.114711 - 571 H6 22.4800 29.6340 19.6520 HC 89 C3N 0.114711 - 572 N1 9.4170 19.5920 7.8780 YN 90 C3N -0.489715 - 573 C2 9.0680 19.5560 8.9380 YC 90 C3N 0.382240 - 574 C3 8.7580 19.5550 10.3400 CT 90 C3N -0.236648 - 575 H4 8.9620 20.4680 10.7910 HC 90 C3N 0.114711 - 576 H5 7.6980 19.4050 10.5290 HC 90 C3N 0.114711 - 577 H6 9.3390 18.7540 10.8130 HC 90 C3N 0.114711 - 578 N1 25.6320 12.1350 1.1840 YN 91 C3N -0.489715 - 579 C2 25.2670 11.0800 1.2160 YC 91 C3N 0.382240 - 580 C3 24.9060 9.6920 1.1560 CT 91 C3N -0.236648 - 581 H4 25.7120 9.0640 1.3390 HC 91 C3N 0.114711 - 582 H5 24.1860 9.4180 1.9230 HC 91 C3N 0.114711 - 583 H6 24.4840 9.4970 0.1620 HC 91 C3N 0.114711 - 584 N1 12.9410 20.9520 26.5900 YN 92 C3N -0.489715 - 585 C2 13.0920 20.8530 25.4880 YC 92 C3N 0.382240 - 586 C3 13.2780 20.5760 24.0920 CT 92 C3N -0.236648 - 587 H4 12.5290 19.9710 23.7040 HC 92 C3N 0.114711 - 588 H5 13.2250 21.4750 23.4820 HC 92 C3N 0.114711 - 589 H6 14.2590 20.1010 23.9700 HC 92 C3N 0.114711 - 590 N1 21.9300 2.2080 15.3210 YN 93 C3N -0.489715 - 591 C2 21.4010 1.8550 16.2380 YC 93 C3N 0.382240 - 592 C3 20.8030 1.2750 17.4070 CT 93 C3N -0.236648 - 593 H4 21.5090 0.9780 18.1080 HC 93 C3N 0.114711 - 594 H5 20.1830 1.9840 17.9500 HC 93 C3N 0.114711 - 595 H6 20.1960 0.4190 17.0860 HC 93 C3N 0.114711 - 596 N1 12.1030 4.1360 10.9230 YN 94 C3N -0.489715 - 597 C2 13.1180 4.0250 10.4730 YC 94 C3N 0.382240 - 598 C3 14.4740 3.9750 10.0040 CT 94 C3N -0.236648 - 599 H4 15.1410 3.6900 10.7470 HC 94 C3N 0.114711 - 600 H5 14.6160 3.2250 9.2290 HC 94 C3N 0.114711 - 601 H6 14.7330 4.9670 9.6130 HC 94 C3N 0.114711 - 602 N1 8.1310 16.2480 19.1300 YN 95 C3N -0.489715 - 603 C2 7.5320 15.4000 19.5400 YC 95 C3N 0.382240 - 604 C3 6.8910 14.2590 20.1290 CT 95 C3N -0.236648 - 605 H4 7.0530 14.1970 21.1530 HC 95 C3N 0.114711 - 606 H5 5.8070 14.3040 20.0430 HC 95 C3N 0.114711 - 607 H6 7.2680 13.3620 19.6240 HC 95 C3N 0.114711 - 608 N1 23.9510 17.4790 1.6690 YN 96 C3N -0.489715 - 609 C2 24.0050 17.6360 2.7730 YC 96 C3N 0.382240 - 610 C3 23.9750 17.7240 4.2050 CT 96 C3N -0.236648 - 611 H4 24.1860 16.8170 4.6630 HC 96 C3N 0.114711 - 612 H5 24.7390 18.3930 4.5940 HC 96 C3N 0.114711 - 613 H6 22.9810 18.0820 4.5000 HC 96 C3N 0.114711 - 614 N1 24.2960 6.3040 27.0470 YN 97 C3N -0.489715 - 615 C2 24.2600 7.2140 27.6930 YC 97 C3N 0.382240 - 616 C3 24.2100 8.2890 28.6430 CT 97 C3N -0.236648 - 617 H4 24.9650 8.2260 29.3530 HC 97 C3N 0.114711 - 618 H5 24.3730 9.2580 28.1780 HC 97 C3N 0.114711 - 619 H6 23.2250 8.2680 29.1250 HC 97 C3N 0.114711 - 620 N1 25.6500 25.9490 23.6570 YN 98 C3N -0.489715 - 621 C2 25.2110 25.0110 24.0730 YC 98 C3N 0.382240 - 622 C3 24.7760 23.7870 24.6830 CT 98 C3N -0.236648 - 623 H4 24.8560 23.8090 25.7180 HC 98 C3N 0.114711 - 624 H5 23.7200 23.5910 24.5110 HC 98 C3N 0.114711 - 625 H6 25.3790 22.9700 24.2670 HC 98 C3N 0.114711 - 626 N1 20.7190 3.4150 11.1060 YN 99 C3N -0.489715 - 627 C2 19.7010 3.7610 10.8070 YC 99 C3N 0.382240 - 628 C3 18.3610 4.2190 10.5720 CT 99 C3N -0.236648 - 629 H4 18.1600 5.1190 11.0490 HC 99 C3N 0.114711 - 630 H5 18.1770 4.4360 9.5230 HC 99 C3N 0.114711 - 631 H6 17.6720 3.4370 10.9170 HC 99 C3N 0.114711 - 632 N1 6.3930 10.1620 7.2860 YN 100 C3N -0.489715 - 633 C2 5.3950 10.2300 7.7810 YC 100 C3N 0.382240 - 634 C3 4.1260 10.4690 8.4080 CT 100 C3N -0.236648 - 635 H4 3.5100 11.0780 7.8370 HC 100 C3N 0.114711 - 636 H5 3.5470 9.5570 8.5290 HC 100 C3N 0.114711 - 637 H6 4.3150 10.9230 9.3890 HC 100 C3N 0.114711 - 638 N1 21.7810 23.4690 16.3770 YN 101 C3N -0.489715 - 639 C2 21.1390 22.6270 16.0230 YC 101 C3N 0.382240 - 640 C3 20.1950 21.6260 15.6150 CT 101 C3N -0.236648 - 641 H4 19.4610 22.0060 14.9860 HC 101 C3N 0.114711 - 642 H5 20.6570 20.8380 15.0250 HC 101 C3N 0.114711 - 643 H6 19.7450 21.1990 16.5190 HC 101 C3N 0.114711 - 644 N1 0.9040 16.0900 17.7440 YN 102 C3N -0.489715 - 645 C2 1.0910 17.1900 17.7840 YC 102 C3N 0.382240 - 646 C3 1.4720 18.5740 17.7860 CT 102 C3N -0.236648 - 647 H4 1.8390 18.8860 16.8670 HC 102 C3N 0.114711 - 648 H5 0.6270 19.2350 17.9640 HC 102 C3N 0.114711 - 649 H6 2.2260 18.7150 18.5700 HC 102 C3N 0.114711 - 650 N1 18.3810 8.6450 18.7360 YN 103 C3N -0.489715 - 651 C2 19.2900 8.9360 18.1580 YC 103 C3N 0.382240 - 652 C3 20.4590 9.4390 17.4950 CT 103 C3N -0.236648 - 653 H4 21.2090 9.7070 18.1610 HC 103 C3N 0.114711 - 654 H5 20.9310 8.6900 16.8630 HC 103 C3N 0.114711 - 655 H6 20.1580 10.3010 16.8880 HC 103 C3N 0.114711 - 656 N1 7.6240 14.2060 0.0010 YN 104 C3N -0.489715 - 657 C2 6.7470 14.6040 0.5650 YC 104 C3N 0.382240 - 658 C3 5.5490 14.9840 1.2580 CT 104 C3N -0.236648 - 659 H4 5.2680 14.2880 1.9750 HC 104 C3N 0.114711 - 660 H5 5.6750 15.9030 1.8270 HC 104 C3N 0.114711 - 661 H6 4.7540 15.1130 0.5130 HC 104 C3N 0.114711 - 662 N1 14.9460 15.1730 5.5950 YN 105 C3N -0.489715 - 663 C2 15.5010 15.8780 6.2580 YC 105 C3N 0.382240 - 664 C3 16.1790 16.8940 7.0120 CT 105 C3N -0.236648 - 665 H4 15.5660 17.7020 7.2310 HC 105 C3N 0.114711 - 666 H5 16.4980 16.5400 7.9900 HC 105 C3N 0.114711 - 667 H6 17.0520 17.2190 6.4310 HC 105 C3N 0.114711 - 668 N1 30.0000 11.1020 10.0700 YN 106 C3N -0.489715 - 669 C2 29.5590 12.1130 10.2410 YC 106 C3N 0.382240 - 670 C3 28.8660 13.3420 10.5050 CT 106 C3N -0.236648 - 671 H4 28.4870 13.3840 11.4710 HC 106 C3N 0.114711 - 672 H5 29.5220 14.2070 10.4480 HC 106 C3N 0.114711 - 673 H6 28.0570 13.4380 9.7700 HC 106 C3N 0.114711 - 674 N1 1.4340 3.0430 0.0000 YN 107 C3N -0.489715 - 675 C2 1.9620 3.9810 0.2950 YC 107 C3N 0.382240 - 676 C3 2.5270 5.2110 0.7730 CT 107 C3N -0.236648 - 677 H4 2.6460 5.2190 1.8040 HC 107 C3N 0.114711 - 678 H5 3.5340 5.3770 0.3960 HC 107 C3N 0.114711 - 679 H6 1.8710 6.0300 0.4540 HC 107 C3N 0.114711 - 680 N1 16.1260 20.2900 22.8200 YN 108 C3N -0.489715 - 681 C2 16.2300 19.3320 23.3840 YC 108 C3N 0.382240 - 682 C3 16.2410 18.0530 24.0340 CT 108 C3N -0.236648 - 683 H4 16.2470 17.2640 23.3590 HC 108 C3N 0.114711 - 684 H5 17.1420 17.8960 24.6220 HC 108 C3N 0.114711 - 685 H6 15.3590 17.9970 24.6840 HC 108 C3N 0.114711 - 686 N1 25.9240 23.5860 22.1270 YN 109 C3N -0.489715 - 687 C2 26.1120 22.7100 21.4610 YC 109 C3N 0.382240 - 688 C3 26.2120 21.6040 20.5520 CT 109 C3N -0.236648 - 689 H4 25.9870 21.8720 19.5740 HC 109 C3N 0.114711 - 690 H5 27.2250 21.2130 20.4860 HC 109 C3N 0.114711 - 691 H6 25.5320 20.8170 20.9010 HC 109 C3N 0.114711 - 692 N1 2.5920 21.2880 4.7020 YN 110 C3N -0.489715 - 693 C2 2.8840 20.2350 4.4700 YC 110 C3N 0.382240 - 694 C3 3.1160 18.8630 4.1210 CT 110 C3N -0.236648 - 695 H4 2.8770 18.6590 3.1320 HC 110 C3N 0.114711 - 696 H5 4.1660 18.5900 4.1940 HC 110 C3N 0.114711 - 697 H6 2.5210 18.2370 4.7980 HC 110 C3N 0.114711 - 698 N1 24.3910 21.4250 22.6790 YN 111 C3N -0.489715 - 699 C2 25.0330 20.6070 23.0860 YC 111 C3N 0.382240 - 700 C3 25.9470 19.6650 23.6650 CT 111 C3N -0.236648 - 701 H4 26.0940 19.8270 24.6800 HC 111 C3N 0.114711 - 702 H5 25.5740 18.6440 23.6190 HC 111 C3N 0.114711 - 703 H6 26.8970 19.7390 23.1220 HC 111 C3N 0.114711 - 704 N1 3.0890 26.9180 22.6190 YN 112 C3N -0.489715 - 705 C2 2.0240 26.9230 22.2830 YC 112 C3N 0.382240 - 706 C3 0.6740 27.0770 21.8220 CT 112 C3N -0.236648 - 707 H4 0.6240 27.4910 20.8710 HC 112 C3N 0.114711 - 708 H5 0.1620 26.1230 21.7150 HC 112 C3N 0.114711 - 709 H6 0.1410 27.7070 22.5450 HC 112 C3N 0.114711 - 710 N1 13.2470 20.3070 3.0480 YN 113 C3N -0.489715 - 711 C2 13.4100 19.3740 3.6400 YC 113 C3N 0.382240 - 712 C3 13.6780 18.2640 4.5090 CT 113 C3N -0.236648 - 713 H4 13.2580 18.3860 5.4500 HC 113 C3N 0.114711 - 714 H5 13.2350 17.3390 4.1470 HC 113 C3N 0.114711 - 715 H6 14.7670 18.1500 4.5850 HC 113 C3N 0.114711 - 716 N1 16.1140 13.6460 4.3150 YN 114 C3N -0.489715 - 717 C2 16.9370 14.4000 4.3280 YC 114 C3N 0.382240 - 718 C3 18.0780 15.2690 4.2670 CT 114 C3N -0.236648 - 719 H4 18.4170 15.4110 3.2960 HC 114 C3N 0.114711 - 720 H5 17.8510 16.2750 4.6110 HC 114 C3N 0.114711 - 721 H6 18.8680 14.8320 4.8910 HC 114 C3N 0.114711 - 722 N1 0.8460 20.0410 3.2650 YN 115 C3N -0.489715 - 723 C2 0.7310 19.7940 4.3480 YC 115 C3N 0.382240 - 724 C3 0.6230 19.6210 5.7680 CT 115 C3N -0.236648 - 725 H4 -0.0040 20.3230 6.2080 HC 115 C3N 0.114711 - 726 H5 0.1710 18.6690 6.0360 HC 115 C3N 0.114711 - 727 H6 1.6320 19.6860 6.1940 HC 115 C3N 0.114711 - 728 N1 10.4720 21.7830 0.4620 YN 116 C3N -0.489715 - 729 C2 9.6430 21.1840 0.9100 YC 116 C3N 0.382240 - 730 C3 8.6830 20.3510 1.5760 CT 116 C3N -0.236648 - 731 H4 8.7130 20.4570 2.6080 HC 116 C3N 0.114711 - 732 H5 7.6590 20.6140 1.3200 HC 116 C3N 0.114711 - 733 H6 8.8820 19.3110 1.2890 HC 116 C3N 0.114711 - 734 N1 15.3220 6.1280 16.7170 YN 117 C3N -0.489715 - 735 C2 15.0530 6.2690 15.6430 YC 117 C3N 0.382240 - 736 C3 14.6470 6.5830 14.3030 CT 117 C3N -0.236648 - 737 H4 15.0090 7.5030 13.9840 HC 117 C3N 0.114711 - 738 H5 15.0470 5.8820 13.5740 HC 117 C3N 0.114711 - 739 H6 13.5510 6.5680 14.2700 HC 117 C3N 0.114711 - 740 N1 26.6640 29.9960 4.9770 YN 118 C3N -0.489715 - 741 C2 26.5620 29.0140 5.4980 YC 118 C3N 0.382240 - 742 C3 26.3920 27.8310 6.2920 CT 118 C3N -0.236648 - 743 H4 25.4560 27.7840 6.7390 HC 118 C3N 0.114711 - 744 H5 26.4380 26.9230 5.6950 HC 118 C3N 0.114711 - 745 H6 27.1830 27.8180 7.0520 HC 118 C3N 0.114711 - 746 N1 27.5560 21.0440 18.1770 YN 119 C3N -0.489715 - 747 C2 27.5620 20.0230 18.6300 YC 119 C3N 0.382240 - 748 C3 27.6790 18.7620 19.3040 CT 119 C3N -0.236648 - 749 H4 27.5780 18.8510 20.3340 HC 119 C3N 0.114711 - 750 H5 26.8870 18.0700 19.0270 HC 119 C3N 0.114711 - 751 H6 28.6550 18.3320 19.0480 HC 119 C3N 0.114711 - 752 N1 0.5410 11.5500 1.4960 YN 120 C3N -0.489715 - 753 C2 1.1230 10.6230 1.2770 YC 120 C3N 0.382240 - 754 C3 1.7390 9.3670 0.9580 CT 120 C3N -0.236648 - 755 H4 1.5050 9.0410 0.0000 HC 120 C3N 0.114711 - 756 H5 2.8250 9.4280 0.9520 HC 120 C3N 0.114711 - 757 H6 1.4130 8.6320 1.7050 HC 120 C3N 0.114711 - 758 N1 16.3300 5.0320 25.5940 YN 121 C3N -0.489715 - 759 C2 16.0370 5.0570 26.6710 YC 121 C3N 0.382240 - 760 C3 15.8040 5.1240 28.0850 CT 121 C3N -0.236648 - 761 H4 16.1120 6.0270 28.4960 HC 121 C3N 0.114711 - 762 H5 14.7470 5.0760 28.3330 HC 121 C3N 0.114711 - 763 H6 16.3350 4.2860 28.5540 HC 121 C3N 0.114711 - 764 N1 23.6250 4.2270 12.1100 YN 122 C3N -0.489715 - 765 C2 24.2990 3.6590 11.4250 YC 122 C3N 0.382240 - 766 C3 25.2650 2.9230 10.6600 CT 122 C3N -0.236648 - 767 H4 25.5530 2.0420 11.1280 HC 122 C3N 0.114711 - 768 H5 24.8680 2.5900 9.7050 HC 122 C3N 0.114711 - 769 H6 26.1320 3.5740 10.4960 HC 122 C3N 0.114711 - 770 N1 26.0320 6.3900 28.7040 YN 123 C3N -0.489715 - 771 C2 27.1070 6.4160 28.4040 YC 123 C3N 0.382240 - 772 C3 28.5080 6.3270 28.1050 CT 123 C3N -0.236648 - 773 H4 28.7790 5.3920 27.7450 HC 123 C3N 0.114711 - 774 H5 28.8050 7.0060 27.3090 HC 123 C3N 0.114711 - 775 H6 29.0630 6.5620 29.0220 HC 123 C3N 0.114711 - 776 N1 15.4920 28.3190 30.0230 YN 124 C3N -0.489715 - 777 C2 16.4470 27.8210 29.7280 YC 124 C3N 0.382240 - 778 C3 17.5900 27.0580 29.3120 CT 124 C3N -0.236648 - 779 H4 17.4900 26.6870 28.3480 HC 124 C3N 0.114711 - 780 H5 18.4930 27.6610 29.2640 HC 124 C3N 0.114711 - 781 H6 17.7270 26.2390 30.0280 HC 124 C3N 0.114711 - 782 N1 20.7190 25.2900 12.5090 YN 125 C3N -0.489715 - 783 C2 19.7530 24.9570 12.0590 YC 125 C3N 0.382240 - 784 C3 18.4920 24.6730 11.4350 CT 125 C3N -0.236648 - 785 H4 18.4710 24.9570 10.4360 HC 125 C3N 0.114711 - 786 H5 18.2770 23.6080 11.4040 HC 125 C3N 0.114711 - 787 H6 17.7100 25.1950 12.0010 HC 125 C3N 0.114711 - 788 N1 11.7680 12.8100 26.0000 YN 126 C3N -0.489715 - 789 C2 11.8590 12.3710 27.0220 YC 126 C3N 0.382240 - 790 C3 12.1140 11.7600 28.2960 CT 126 C3N -0.236648 - 791 H4 12.9930 12.1010 28.7310 HC 126 C3N 0.114711 - 792 H5 11.3510 12.0040 29.0310 HC 126 C3N 0.114711 - 793 H6 12.1530 10.6740 28.1470 HC 126 C3N 0.114711 - 794 N1 2.9790 14.8170 20.8850 YN 127 C3N -0.489715 - 795 C2 3.3610 15.6180 20.2080 YC 127 C3N 0.382240 - 796 C3 3.8270 16.5530 19.2240 CT 127 C3N -0.236648 - 797 H4 3.1330 16.7130 18.4680 HC 127 C3N 0.114711 - 798 H5 3.9890 17.5440 19.6390 HC 127 C3N 0.114711 - 799 H6 4.7660 16.1650 18.8080 HC 127 C3N 0.114711 - 800 N1 17.0740 9.7720 23.5050 YN 128 C3N -0.489715 - 801 C2 16.9770 10.7400 24.0520 YC 128 C3N 0.382240 - 802 C3 16.7480 12.0240 24.6520 CT 128 C3N -0.236648 - 803 H4 15.7460 12.1880 24.8670 HC 128 C3N 0.114711 - 804 H5 17.2390 12.1230 25.6170 HC 128 C3N 0.114711 - 805 H6 17.1250 12.7900 23.9620 HC 128 C3N 0.114711 - 806 N1 12.3800 18.1060 19.7740 YN 129 C3N -0.489715 - 807 C2 12.6510 19.1000 19.3430 YC 129 C3N 0.382240 - 808 C3 13.1250 20.3100 18.7340 CT 129 C3N -0.236648 - 809 H4 13.3280 20.1930 17.7230 HC 129 C3N 0.114711 - 810 H5 12.3810 21.1030 18.7570 HC 129 C3N 0.114711 - 811 H6 14.0250 20.6290 19.2740 HC 129 C3N 0.114711 - 812 N1 20.3110 6.7070 27.1550 YN 130 C3N -0.489715 - 813 C2 20.7480 7.7140 26.9510 YC 130 C3N 0.382240 - 814 C3 21.4270 8.9360 26.6270 CT 130 C3N -0.236648 - 815 H4 21.6790 8.9960 25.6220 HC 130 C3N 0.114711 - 816 H5 20.8030 9.8120 26.7890 HC 130 C3N 0.114711 - 817 H6 22.3250 8.9990 27.2540 HC 130 C3N 0.114711 - 818 N1 21.5360 6.6290 6.1720 YN 131 C3N -0.489715 - 819 C2 21.3210 5.5350 6.2210 YC 131 C3N 0.382240 - 820 C3 20.9400 4.1620 6.3870 CT 131 C3N -0.236648 - 821 H4 19.9210 4.0130 6.2520 HC 131 C3N 0.114711 - 822 H5 21.3950 3.5130 5.6430 HC 131 C3N 0.114711 - 823 H6 21.2450 3.8460 7.3930 HC 131 C3N 0.114711 - 824 N1 18.7860 2.9800 27.2430 YN 132 C3N -0.489715 - 825 C2 19.5600 3.1250 28.0350 YC 132 C3N 0.382240 - 826 C3 20.6450 3.3660 28.9430 CT 132 C3N -0.236648 - 827 H4 20.9800 4.3480 28.9090 HC 132 C3N 0.114711 - 828 H5 20.3540 3.2280 29.9810 HC 132 C3N 0.114711 - 829 H6 21.4580 2.6740 28.6890 HC 132 C3N 0.114711 - 830 N1 17.5830 28.5220 9.5360 YN 133 C3N -0.489715 - 831 C2 16.8760 28.2090 10.3410 YC 133 C3N 0.382240 - 832 C3 15.8600 27.7960 11.2680 CT 133 C3N -0.236648 - 833 H4 15.4030 26.9080 10.9860 HC 133 C3N 0.114711 - 834 H5 16.2650 27.5770 12.2530 HC 133 C3N 0.114711 - 835 H6 15.1210 28.6040 11.3400 HC 133 C3N 0.114711 - 836 N1 11.5620 19.2470 25.5460 YN 134 C3N -0.489715 - 837 C2 10.9360 19.3920 26.4590 YC 134 C3N 0.382240 - 838 C3 10.1890 19.4470 27.6830 CT 134 C3N -0.236648 - 839 H4 10.7940 19.3580 28.5220 HC 134 C3N 0.114711 - 840 H5 9.6940 20.4050 27.8220 HC 134 C3N 0.114711 - 841 H6 9.4430 18.6430 27.6590 HC 134 C3N 0.114711 - 842 N1 20.9740 22.0150 5.2400 YN 135 C3N -0.489715 - 843 C2 20.5910 22.7220 4.4660 YC 135 C3N 0.382240 - 844 C3 19.9760 23.6480 3.5580 CT 135 C3N -0.236648 - 845 H4 19.7130 24.5400 4.0190 HC 135 C3N 0.114711 - 846 H5 20.6510 23.9570 2.7630 HC 135 C3N 0.114711 - 847 H6 19.0920 23.1620 3.1270 HC 135 C3N 0.114711 - 848 N1 7.7570 30.0070 21.7060 YN 136 C3N -0.489715 - 849 C2 7.1360 29.6560 20.8470 YC 136 C3N 0.382240 - 850 C3 6.3690 29.3390 19.6760 CT 136 C3N -0.236648 - 851 H4 6.9210 29.4350 18.8020 HC 136 C3N 0.114711 - 852 H5 6.0450 28.3010 19.6630 HC 136 C3N 0.114711 - 853 H6 5.4960 30.0020 19.6540 HC 136 C3N 0.114711 - 854 N1 21.1480 22.1000 18.7700 YN 137 C3N -0.489715 - 855 C2 20.3550 21.4490 19.2100 YC 137 C3N 0.382240 - 856 C3 19.2440 20.6660 19.6690 CT 137 C3N -0.236648 - 857 H4 18.8230 20.0920 18.9130 HC 137 C3N 0.114711 - 858 H5 19.5350 19.9330 20.4180 HC 137 C3N 0.114711 - 859 H6 18.4990 21.3530 20.0900 HC 137 C3N 0.114711 - 860 N1 25.9570 29.3630 2.1360 YN 138 C3N -0.489715 - 861 C2 25.3670 28.5250 2.5810 YC 138 C3N 0.382240 - 862 C3 24.7160 27.3560 3.0990 CT 138 C3N -0.236648 - 863 H4 25.3430 26.7870 3.7000 HC 138 C3N 0.114711 - 864 H5 23.8840 27.6020 3.7540 HC 138 C3N 0.114711 - 865 H6 24.3580 26.7640 2.2470 HC 138 C3N 0.114711 - 866 N1 16.2260 2.8660 26.6030 YN 139 C3N -0.489715 - 867 C2 15.4010 2.7050 27.3380 YC 139 C3N 0.382240 - 868 C3 14.3390 2.6490 28.3020 CT 139 C3N -0.236648 - 869 H4 13.5390 3.2600 28.0470 HC 139 C3N 0.114711 - 870 H5 13.8950 1.6580 28.3710 HC 139 C3N 0.114711 - 871 H6 14.7510 2.9400 29.2760 HC 139 C3N 0.114711 - 872 N1 0.0020 16.7530 8.7340 YN 140 C3N -0.489715 - 873 C2 0.2840 16.0440 9.5490 YC 140 C3N 0.382240 - 874 C3 0.7900 15.1660 10.5640 CT 140 C3N -0.236648 - 875 H4 1.4430 15.6450 11.2150 HC 140 C3N 0.114711 - 876 H5 0.0050 14.7910 11.2170 HC 140 C3N 0.114711 - 877 H6 1.2910 14.3270 10.0650 HC 140 C3N 0.114711 - 878 N1 3.6280 11.7480 0.8660 YN 141 C3N -0.489715 - 879 C2 3.1510 12.4540 1.5870 YC 141 C3N 0.382240 - 880 C3 2.6400 13.3140 2.6160 CT 141 C3N -0.236648 - 881 H4 3.3770 13.9130 3.0360 HC 141 C3N 0.114711 - 882 H5 1.9130 14.0280 2.2360 HC 141 C3N 0.114711 - 883 H6 2.1750 12.6820 3.3830 HC 141 C3N 0.114711 - 884 N1 4.0020 25.0910 21.7590 YN 142 C3N -0.489715 - 885 C2 3.3110 25.4770 20.9710 YC 142 C3N 0.382240 - 886 C3 2.5470 26.0270 19.8890 CT 142 C3N -0.236648 - 887 H4 2.8760 25.6960 18.9610 HC 142 C3N 0.114711 - 888 H5 1.5050 25.7170 19.9180 HC 142 C3N 0.114711 - 889 H6 2.6110 27.1210 19.9520 HC 142 C3N 0.114711 - 890 N1 18.1530 23.7970 8.5960 YN 143 C3N -0.489715 - 891 C2 17.6760 23.1630 7.8100 YC 143 C3N 0.382240 - 892 C3 16.9860 22.4710 6.7590 CT 143 C3N -0.236648 - 893 H4 17.0930 22.9400 5.8380 HC 143 C3N 0.114711 - 894 H5 17.3850 21.4740 6.5880 HC 143 C3N 0.114711 - 895 H6 15.9260 22.4060 7.0360 HC 143 C3N 0.114711 - 896 N1 21.9310 25.6630 3.3780 YN 144 C3N -0.489715 - 897 C2 21.7900 26.3500 2.5100 YC 144 C3N 0.382240 - 898 C3 21.7180 27.1560 1.3240 CT 144 C3N -0.236648 - 899 H4 21.5690 26.5890 0.4670 HC 144 C3N 0.114711 - 900 H5 20.8670 27.8330 1.3350 HC 144 C3N 0.114711 - 901 H6 22.6500 27.7300 1.2490 HC 144 C3N 0.114711 - 902 N1 5.2710 25.7850 3.7320 YN 145 C3N -0.489715 - 903 C2 4.8830 26.7990 3.4740 YC 145 C3N 0.382240 - 904 C3 4.4920 28.1090 3.0370 CT 145 C3N -0.236648 - 905 H4 4.3080 28.1480 2.0160 HC 145 C3N 0.114711 - 906 H5 3.5530 28.4300 3.4800 HC 145 C3N 0.114711 - 907 H6 5.2920 28.8090 3.3110 HC 145 C3N 0.114711 - 908 N1 27.5120 6.5710 6.0080 YN 146 C3N -0.489715 - 909 C2 26.9990 7.3010 5.3380 YC 146 C3N 0.382240 - 910 C3 26.3850 8.3480 4.5720 CT 146 C3N -0.236648 - 911 H4 27.0530 9.1040 4.3260 HC 146 C3N 0.114711 - 912 H5 26.0250 7.9980 3.6070 HC 146 C3N 0.114711 - 913 H6 25.5480 8.7490 5.1590 HC 146 C3N 0.114711 - 914 N1 13.7860 5.5510 20.5730 YN 147 C3N -0.489715 - 915 C2 14.6400 6.1370 20.9910 YC 147 C3N 0.382240 - 916 C3 15.6320 6.9830 21.5890 CT 147 C3N -0.236648 - 917 H4 15.4890 7.1020 22.6110 HC 147 C3N 0.114711 - 918 H5 16.6320 6.5630 21.5160 HC 147 C3N 0.114711 - 919 H6 15.5990 7.9550 21.0800 HC 147 C3N 0.114711 - 920 N1 11.8800 13.8940 30.0040 YN 148 C3N -0.489715 - 921 C2 12.5130 14.2980 29.1780 YC 148 C3N 0.382240 - 922 C3 13.2150 14.9190 28.0920 CT 148 C3N -0.236648 - 923 H4 13.3170 15.9440 28.2180 HC 148 C3N 0.114711 - 924 H5 14.2410 14.5670 28.0080 HC 148 C3N 0.114711 - 925 H6 12.6690 14.6970 27.1660 HC 148 C3N 0.114711 - 926 N1 22.7650 4.9160 3.2710 YN 149 C3N -0.489715 - 927 C2 23.7010 4.5090 3.7240 YC 149 C3N 0.382240 - 928 C3 24.9270 4.1250 4.3630 CT 149 C3N -0.236648 - 929 H4 24.9350 4.3500 5.3760 HC 149 C3N 0.114711 - 930 H5 25.0880 3.0500 4.3370 HC 149 C3N 0.114711 - 931 H6 25.7500 4.6370 3.8480 HC 149 C3N 0.114711 - 932 N1 26.5330 24.5800 4.1000 YN 150 C3N -0.489715 - 933 C2 26.9080 25.2700 3.3070 YC 150 C3N 0.382240 - 934 C3 27.2960 26.0850 2.1910 CT 150 C3N -0.236648 - 935 H4 26.4840 26.5390 1.7300 HC 150 C3N 0.114711 - 936 H5 27.9240 26.9210 2.4880 HC 150 C3N 0.114711 - 937 H6 27.8360 25.4480 1.4790 HC 150 C3N 0.114711 - 938 N1 3.0110 24.2170 13.0320 YN 151 C3N -0.489715 - 939 C2 2.6460 23.1630 13.0600 YC 151 C3N 0.382240 - 940 C3 2.2260 21.7950 12.9530 CT 151 C3N -0.236648 - 941 H4 2.9970 21.1650 12.6590 HC 151 C3N 0.114711 - 942 H5 1.9070 21.3840 13.9080 HC 151 C3N 0.114711 - 943 H6 1.3970 21.7520 12.2340 HC 151 C3N 0.114711 - 944 N1 22.0680 14.4060 28.4370 YN 152 C3N -0.489715 - 945 C2 21.8580 13.5890 27.7050 YC 152 C3N 0.382240 - 946 C3 21.4510 12.6020 26.7460 CT 152 C3N -0.236648 - 947 H4 21.1200 13.0250 25.8570 HC 152 C3N 0.114711 - 948 H5 22.2740 11.9630 26.4360 HC 152 C3N 0.114711 - 949 H6 20.6590 11.9950 27.2020 HC 152 C3N 0.114711 - 950 N1 13.2410 5.5050 1.9710 YN 153 C3N -0.489715 - 951 C2 14.1590 5.3870 2.5950 YC 153 C3N 0.382240 - 952 C3 15.4110 5.1940 3.2690 CT 153 C3N -0.236648 - 953 H4 16.1820 5.7390 2.8370 HC 153 C3N 0.114711 - 954 H5 15.3870 5.5520 4.2960 HC 153 C3N 0.114711 - 955 H6 15.6420 4.1220 3.2530 HC 153 C3N 0.114711 - 956 N1 24.3860 14.9610 18.2460 YN 154 C3N -0.489715 - 957 C2 23.6510 14.7910 19.0690 YC 154 C3N 0.382240 - 958 C3 22.7260 14.7170 20.1640 CT 154 C3N -0.236648 - 959 H4 21.9840 15.4410 20.1060 HC 154 C3N 0.114711 - 960 H5 22.1730 13.7810 20.1750 HC 154 C3N 0.114711 - 961 H6 23.2960 14.8240 21.0950 HC 154 C3N 0.114711 - 962 N1 23.6340 17.6250 12.9790 YN 155 C3N -0.489715 - 963 C2 24.3500 17.8360 12.1480 YC 155 C3N 0.382240 - 964 C3 25.3540 18.1820 11.1830 CT 155 C3N -0.236648 - 965 H4 26.3060 17.8950 11.4810 HC 155 C3N 0.114711 - 966 H5 25.2130 17.6660 10.2370 HC 155 C3N 0.114711 - 967 H6 25.3100 19.2670 11.0260 HC 155 C3N 0.114711 - 968 N1 17.7790 -0.0010 7.6670 YN 156 C3N -0.489715 - 969 C2 18.3900 0.8500 8.0530 YC 156 C3N 0.382240 - 970 C3 19.0470 1.9990 8.6080 CT 156 C3N -0.236648 - 971 H4 18.8660 2.1080 9.6240 HC 156 C3N 0.114711 - 972 H5 20.1300 1.9260 8.5460 HC 156 C3N 0.114711 - 973 H6 18.7020 2.8830 8.0570 HC 156 C3N 0.114711 - 974 N1 4.0390 25.5960 11.5480 YN 157 C3N -0.489715 - 975 C2 4.5850 24.6360 11.3910 YC 157 C3N 0.382240 - 976 C3 5.1630 23.3510 11.1190 CT 157 C3N -0.236648 - 977 H4 5.1250 23.1040 10.1110 HC 157 C3N 0.114711 - 978 H5 6.2250 23.3160 11.3520 HC 157 C3N 0.114711 - 979 H6 4.6260 22.6050 11.7180 HC 157 C3N 0.114711 - 980 N1 29.9720 25.0720 14.9410 YN 158 C3N -0.489715 - 981 C2 29.1370 25.3900 14.2730 YC 158 C3N 0.382240 - 982 C3 27.9680 25.7470 13.5200 CT 158 C3N -0.236648 - 983 H4 27.3160 26.3480 14.0600 HC 158 C3N 0.114711 - 984 H5 28.2070 26.3480 12.6450 HC 158 C3N 0.114711 - 985 H6 27.4700 24.8200 13.2100 HC 158 C3N 0.114711 - 986 N1 0.0000 4.5900 1.2900 YN 159 C3N -0.489715 - 987 C2 0.3660 3.6760 1.8160 YC 159 C3N 0.382240 - 988 C3 0.8950 2.5940 2.5970 CT 159 C3N -0.236648 - 989 H4 0.5830 2.6290 3.5870 HC 159 C3N 0.114711 - 990 H5 0.5440 1.6240 2.2510 HC 159 C3N 0.114711 - 991 H6 1.9890 2.6370 2.5360 HC 159 C3N 0.114711 - 992 N1 10.2340 21.8370 18.3990 YN 160 C3N -0.489715 - 993 C2 9.1960 22.1430 18.6740 YC 160 C3N 0.382240 - 994 C3 7.8890 22.6670 18.9540 CT 160 C3N -0.236648 - 995 H4 7.3900 22.9700 18.0950 HC 160 C3N 0.114711 - 996 H5 7.2280 21.9190 19.3860 HC 160 C3N 0.114711 - 997 H6 8.0050 23.5080 19.6490 HC 160 C3N 0.114711 - 998 N1 6.4770 25.4480 20.0280 YN 161 C3N -0.489715 - 999 C2 7.4020 26.0640 20.1310 YC 161 C3N 0.382240 - 1000 C3 8.5480 26.9280 20.1380 CT 161 C3N -0.236648 - 1001 H4 8.2870 27.9330 20.1080 HC 161 C3N 0.114711 - 1002 H5 9.1270 26.8400 21.0550 HC 161 C3N 0.114711 - 1003 H6 9.1730 26.6660 19.2760 HC 161 C3N 0.114711 - 1004 N1 12.7770 25.0970 10.7400 YN 162 C3N -0.489715 - 1005 C2 13.1430 24.4460 9.9100 YC 162 C3N 0.382240 - 1006 C3 13.6870 23.5290 8.9490 CT 162 C3N -0.236648 - 1007 H4 13.4700 22.5390 9.1780 HC 162 C3N 0.114711 - 1008 H5 13.2580 23.6650 7.9590 HC 162 C3N 0.114711 - 1009 H6 14.7720 23.6860 8.9090 HC 162 C3N 0.114711 - 1010 N1 18.1040 22.6950 26.9380 YN 163 C3N -0.489715 - 1011 C2 17.8960 22.8930 28.0170 YC 163 C3N 0.382240 - 1012 C3 17.7780 23.1400 29.4250 CT 163 C3N -0.236648 - 1013 H4 18.3540 23.9460 29.7360 HC 163 C3N 0.114711 - 1014 H5 16.7670 23.4180 29.7130 HC 163 C3N 0.114711 - 1015 H6 18.0780 22.2260 29.9540 HC 163 C3N 0.114711 - 1016 N1 9.7680 1.5880 6.9670 YN 164 C3N -0.489715 - 1017 C2 9.6430 2.1950 6.0380 YC 164 C3N 0.382240 - 1018 C3 9.5280 3.0940 4.9260 CT 164 C3N -0.236648 - 1019 H4 10.4070 3.6190 4.7480 HC 164 C3N 0.114711 - 1020 H5 9.3450 2.5730 3.9900 HC 164 C3N 0.114711 - 1021 H6 8.7020 3.7860 5.1350 HC 164 C3N 0.114711 - 1022 N1 25.7640 15.1610 27.8370 YN 165 C3N -0.489715 - 1023 C2 26.6080 15.4600 28.5030 YC 165 C3N 0.382240 - 1024 C3 27.6710 15.9870 29.3120 CT 165 C3N -0.236648 - 1025 H4 27.3560 16.7620 29.9260 HC 165 C3N 0.114711 - 1026 H5 28.0650 15.2500 30.0080 HC 165 C3N 0.114711 - 1027 H6 28.4690 16.3280 28.6400 HC 165 C3N 0.114711 - 1028 N1 26.1480 26.3480 26.3980 YN 166 C3N -0.489715 - 1029 C2 25.5400 27.2380 26.6890 YC 166 C3N 0.382240 - 1030 C3 24.8850 28.4620 27.0550 CT 166 C3N -0.236648 - 1031 H4 25.0450 29.2190 26.3620 HC 166 C3N 0.114711 - 1032 H5 23.8030 28.3600 27.0810 HC 166 C3N 0.114711 - 1033 H6 25.2560 28.7600 28.0430 HC 166 C3N 0.114711 - 1034 N1 1.2000 21.4850 18.8380 YN 167 C3N -0.489715 - 1035 C2 1.2730 21.9210 17.8130 YC 167 C3N 0.382240 - 1036 C3 1.4080 22.3420 16.4470 CT 167 C3N -0.236648 - 1037 H4 0.8430 21.7640 15.7960 HC 167 C3N 0.114711 - 1038 H5 1.0340 23.3500 16.2870 HC 167 C3N 0.114711 - 1039 H6 2.4720 22.2930 16.1820 HC 167 C3N 0.114711 - 1040 N1 26.1060 14.4450 15.4120 YN 168 C3N -0.489715 - 1041 C2 25.4360 13.7860 16.0150 YC 168 C3N 0.382240 - 1042 C3 24.4840 12.9340 16.6680 CT 168 C3N -0.236648 - 1043 H4 24.2940 12.0660 16.1310 HC 168 C3N 0.114711 - 1044 H5 24.8450 12.5690 17.6270 HC 168 C3N 0.114711 - 1045 H6 23.5600 13.5070 16.8130 HC 168 C3N 0.114711 - 1046 N1 19.3390 8.2380 9.1620 YN 169 C3N -0.489715 - 1047 C2 18.3350 8.1500 9.6420 YC 169 C3N 0.382240 - 1048 C3 17.0360 7.8990 10.1990 CT 169 C3N -0.236648 - 1049 H4 17.0050 7.0220 10.7530 HC 169 C3N 0.114711 - 1050 H5 16.7360 8.6640 10.9110 HC 169 C3N 0.114711 - 1051 H6 16.3170 7.8580 9.3720 HC 169 C3N 0.114711 - 1052 N1 11.0360 28.3490 29.7270 YN 170 C3N -0.489715 - 1053 C2 10.0970 28.2830 29.1270 YC 170 C3N 0.382240 - 1054 C3 8.8140 28.2020 28.4890 CT 170 C3N -0.236648 - 1055 H4 8.1800 28.9730 28.7730 HC 170 C3N 0.114711 - 1056 H5 8.8820 28.3100 27.4090 HC 170 C3N 0.114711 - 1057 H6 8.3740 27.2290 28.7390 HC 170 C3N 0.114711 - 1058 N1 21.8240 12.4050 7.1230 YN 171 C3N -0.489715 - 1059 C2 21.4490 12.3810 6.0720 YC 171 C3N 0.382240 - 1060 C3 20.9650 12.5020 4.7270 CT 171 C3N -0.236648 - 1061 H4 21.5730 13.1050 4.1390 HC 171 C3N 0.114711 - 1062 H5 20.9620 11.5500 4.2010 HC 171 C3N 0.114711 - 1063 H6 19.9470 12.9070 4.7690 HC 171 C3N 0.114711 - 1064 N1 17.1610 21.7990 24.1060 YN 172 C3N -0.489715 - 1065 C2 16.3910 22.5420 23.7880 YC 172 C3N 0.382240 - 1066 C3 15.5150 23.5910 23.3500 CT 172 C3N -0.236648 - 1067 H4 15.7520 23.9350 22.3990 HC 172 C3N 0.114711 - 1068 H5 14.4850 23.2570 23.2540 HC 172 C3N 0.114711 - 1069 H6 15.5750 24.4080 24.0800 HC 172 C3N 0.114711 - 1070 N1 12.3850 8.2210 25.5830 YN 173 C3N -0.489715 - 1071 C2 13.2820 8.0800 26.2320 YC 173 C3N 0.382240 - 1072 C3 14.3700 7.7720 27.1170 CT 173 C3N -0.236648 - 1073 H4 14.7530 6.8200 26.9580 HC 173 C3N 0.114711 - 1074 H5 15.2260 8.4240 26.9610 HC 173 C3N 0.114711 - 1075 H6 14.0060 7.8740 28.1470 HC 173 C3N 0.114711 - 1076 N1 11.6340 25.6680 16.3740 YN 174 C3N -0.489715 - 1077 C2 11.2630 24.9600 15.5940 YC 174 C3N 0.382240 - 1078 C3 10.6760 24.1500 14.5660 CT 174 C3N -0.236648 - 1079 H4 10.5560 24.6670 13.6730 HC 174 C3N 0.114711 - 1080 H5 11.3060 23.3070 14.2930 HC 174 C3N 0.114711 - 1081 H6 9.7070 23.7880 14.9340 HC 174 C3N 0.114711 - 1082 N1 13.4300 9.4050 21.0230 YN 175 C3N -0.489715 - 1083 C2 12.3800 9.6450 21.3180 YC 175 C3N 0.382240 - 1084 C3 11.0480 9.8530 21.8100 CT 175 C3N -0.236648 - 1085 H4 11.0320 10.1010 22.8180 HC 175 C3N 0.114711 - 1086 H5 10.5570 10.6950 21.3300 HC 175 C3N 0.114711 - 1087 H6 10.4750 8.9350 21.6300 HC 175 C3N 0.114711 - 1088 N1 19.4680 1.8320 4.2940 YN 176 C3N -0.489715 - 1089 C2 18.9240 2.6850 3.8220 YC 176 C3N 0.382240 - 1090 C3 18.3030 3.8720 3.3080 CT 176 C3N -0.236648 - 1091 H4 18.9960 4.5710 2.9760 HC 176 C3N 0.114711 - 1092 H5 17.6960 3.6730 2.4280 HC 176 C3N 0.114711 - 1093 H6 17.6780 4.2980 4.1030 HC 176 C3N 0.114711 - 1094 N1 2.6190 10.9000 23.8570 YN 177 C3N -0.489715 - 1095 C2 3.1080 11.3860 22.9790 YC 177 C3N 0.382240 - 1096 C3 3.7050 12.1440 21.9160 CT 177 C3N -0.236648 - 1097 H4 4.4230 12.8110 22.2590 HC 177 C3N 0.114711 - 1098 H5 4.2500 11.5150 21.2160 HC 177 C3N 0.114711 - 1099 H6 2.9030 12.6770 21.3910 HC 177 C3N 0.114711 - 1100 N1 27.3960 13.4550 21.6550 YN 178 C3N -0.489715 - 1101 C2 27.3130 14.3470 20.9900 YC 178 C3N 0.382240 - 1102 C3 27.1580 15.3990 20.0260 CT 178 C3N -0.236648 - 1103 H4 26.2060 15.4210 19.6110 HC 178 C3N 0.114711 - 1104 H5 27.2680 16.3860 20.4690 HC 178 C3N 0.114711 - 1105 H6 27.9150 15.2550 19.2450 HC 178 C3N 0.114711 - 1106 N1 18.6200 13.9010 1.7050 YN 179 C3N -0.489715 - 1107 C2 18.5990 12.8010 1.8910 YC 179 C3N 0.382240 - 1108 C3 18.7030 11.4040 2.2050 CT 179 C3N -0.236648 - 1109 H4 18.8150 11.2330 3.2230 HC 179 C3N 0.114711 - 1110 H5 17.8000 10.8550 1.9500 HC 179 C3N 0.114711 - 1111 H6 19.5560 10.9960 1.6490 HC 179 C3N 0.114711 - 1112 N1 9.7750 29.0190 0.7270 YN 180 C3N -0.489715 - 1113 C2 9.8670 28.0110 1.1970 YC 180 C3N 0.382240 - 1114 C3 10.1170 26.7640 1.8620 CT 180 C3N -0.236648 - 1115 H4 10.2740 26.8820 2.8820 HC 180 C3N 0.114711 - 1116 H5 9.2650 26.0900 1.8100 HC 180 C3N 0.114711 - 1117 H6 10.9900 26.2980 1.3890 HC 180 C3N 0.114711 - 1118 N1 13.6860 26.8340 17.8560 YN 181 C3N -0.489715 - 1119 C2 14.2220 25.9800 18.3360 YC 181 C3N 0.382240 - 1120 C3 15.0050 24.9860 19.0130 CT 181 C3N -0.236648 - 1121 H4 15.0860 25.1700 20.0320 HC 181 C3N 0.114711 - 1122 H5 14.5520 23.9990 18.9640 HC 181 C3N 0.114711 - 1123 H6 15.9980 24.9630 18.5460 HC 181 C3N 0.114711 - 1124 N1 3.5420 17.4030 16.4190 YN 182 C3N -0.489715 - 1125 C2 3.9730 18.3540 16.8120 YC 182 C3N 0.382240 - 1126 C3 4.3920 19.6060 17.3750 CT 182 C3N -0.236648 - 1127 H4 4.2030 19.6660 18.3950 HC 182 C3N 0.114711 - 1128 H5 5.4670 19.7530 17.3040 HC 182 C3N 0.114711 - 1129 H6 3.8700 20.4090 16.8390 HC 182 C3N 0.114711 - 1130 N1 22.0270 1.8760 4.3170 YN 183 C3N -0.489715 - 1131 C2 22.6650 1.7060 5.2170 YC 183 C3N 0.382240 - 1132 C3 23.4610 1.6340 6.4090 CT 183 C3N -0.236648 - 1133 H4 22.9430 1.9490 7.2520 HC 183 C3N 0.114711 - 1134 H5 23.7510 0.6150 6.6510 HC 183 C3N 0.114711 - 1135 H6 24.3570 2.2490 6.2540 HC 183 C3N 0.114711 - 1136 N1 17.0150 15.1190 28.4220 YN 184 C3N -0.489715 - 1137 C2 17.7410 14.2770 28.3200 YC 184 C3N 0.382240 - 1138 C3 18.7550 13.2860 28.0980 CT 184 C3N -0.236648 - 1139 H4 19.7070 13.6360 28.3170 HC 184 C3N 0.114711 - 1140 H5 18.6410 12.4240 28.7510 HC 184 C3N 0.114711 - 1141 H6 18.6930 12.9690 27.0500 HC 184 C3N 0.114711 - 1142 N1 15.6400 8.5590 24.6510 YN 185 C3N -0.489715 - 1143 C2 15.0050 9.3130 24.1250 YC 185 C3N 0.382240 - 1144 C3 14.1000 10.2790 23.5730 CT 185 C3N -0.236648 - 1145 H4 13.9580 11.0950 24.2000 HC 185 C3N 0.114711 - 1146 H5 14.4780 10.7230 22.6550 HC 185 C3N 0.114711 - 1147 H6 13.1460 9.7740 23.3760 HC 185 C3N 0.114711 - 1148 N1 5.0650 26.8550 20.9980 YN 186 C3N -0.489715 - 1149 C2 4.9030 27.8460 21.4850 YC 186 C3N 0.382240 - 1150 C3 4.5620 29.0670 22.1590 CT 186 C3N -0.236648 - 1151 H4 4.3240 28.9150 23.1580 HC 186 C3N 0.114711 - 1152 H5 5.3940 29.7660 22.1950 HC 186 C3N 0.114711 - 1153 H6 3.7170 29.5210 21.6270 HC 186 C3N 0.114711 - 1154 N1 5.1540 23.3120 2.4050 YN 187 C3N -0.489715 - 1155 C2 5.2780 22.3090 2.8800 YC 187 C3N 0.382240 - 1156 C3 5.4760 21.0930 3.6160 CT 187 C3N -0.236648 - 1157 H4 4.9220 21.0660 4.4940 HC 187 C3N 0.114711 - 1158 H5 5.1350 20.2170 3.0690 HC 187 C3N 0.114711 - 1159 H6 6.5480 21.0010 3.8340 HC 187 C3N 0.114711 - 1160 N1 10.0210 6.2690 16.9430 YN 188 C3N -0.489715 - 1161 C2 9.3500 7.0280 16.4730 YC 188 C3N 0.382240 - 1162 C3 8.5700 8.1080 15.9400 CT 188 C3N -0.236648 - 1163 H4 9.1530 8.8190 15.4580 HC 188 C3N 0.114711 - 1164 H5 7.8770 7.7780 15.1700 HC 188 C3N 0.114711 - 1165 H6 8.0150 8.5640 16.7690 HC 188 C3N 0.114711 - 1166 N1 2.4120 29.5590 9.5210 YN 189 C3N -0.489715 - 1167 C2 3.2320 28.8980 9.8920 YC 189 C3N 0.382240 - 1168 C3 4.1790 27.9430 10.3920 CT 189 C3N -0.236648 - 1169 H4 4.1350 27.0380 9.8850 HC 189 C3N 0.114711 - 1170 H5 5.2070 28.2680 10.2510 HC 189 C3N 0.114711 - 1171 H6 3.9780 27.7960 11.4600 HC 189 C3N 0.114711 - 1172 N1 19.1650 29.9460 4.6510 YN 190 C3N -0.489715 - 1173 C2 19.1360 28.9780 4.0960 YC 190 C3N 0.382240 - 1174 C3 18.9570 27.7670 3.3470 CT 190 C3N -0.236648 - 1175 H4 18.6300 27.9450 2.3770 HC 190 C3N 0.114711 - 1176 H5 19.8890 27.2240 3.2090 HC 190 C3N 0.114711 - 1177 H6 18.2360 27.1400 3.8870 HC 190 C3N 0.114711 - 1178 N1 0.6160 27.2120 9.1380 YN 191 C3N -0.489715 - 1179 C2 0.5750 26.4510 9.9540 YC 191 C3N 0.382240 - 1180 C3 0.5910 25.5750 11.0910 CT 191 C3N -0.236648 - 1181 H4 0.1580 26.0060 11.9300 HC 191 C3N 0.114711 - 1182 H5 0.0000 24.6760 10.9280 HC 191 C3N 0.114711 - 1183 H6 1.6340 25.3030 11.2920 HC 191 C3N 0.114711 - 1184 N1 20.2780 3.2330 21.6340 YN 192 C3N -0.489715 - 1185 C2 20.4360 4.0740 20.9180 YC 192 C3N 0.382240 - 1186 C3 20.5320 5.0930 19.9120 CT 192 C3N -0.236648 - 1187 H4 19.6160 5.5380 19.7090 HC 192 C3N 0.114711 - 1188 H5 21.1590 5.9250 20.2240 HC 192 C3N 0.114711 - 1189 H6 20.9470 4.6340 19.0060 HC 192 C3N 0.114711 - 1190 N1 10.2200 6.4070 21.5170 YN 193 C3N -0.489715 - 1191 C2 11.1010 5.8550 21.9260 YC 193 C3N 0.382240 - 1192 C3 12.2130 5.2250 22.5780 CT 193 C3N -0.236648 - 1193 H4 11.9520 4.8070 23.4920 HC 193 C3N 0.114711 - 1194 H5 12.6020 4.3830 22.0110 HC 193 C3N 0.114711 - 1195 H6 12.9980 5.9800 22.7100 HC 193 C3N 0.114711 - 1196 N1 12.7660 20.4250 21.0950 YN 194 C3N -0.489715 - 1197 C2 12.4750 21.4920 20.9470 YC 194 C3N 0.382240 - 1198 C3 12.1560 22.8510 20.6150 CT 194 C3N -0.236648 - 1199 H4 11.5830 22.9260 19.7520 HC 194 C3N 0.114711 - 1200 H5 11.5410 23.3290 21.3740 HC 194 C3N 0.114711 - 1201 H6 13.0990 23.4000 20.5000 HC 194 C3N 0.114711 - 1202 N1 10.4820 2.6700 15.0650 YN 195 C3N -0.489715 - 1203 C2 11.0500 1.9530 14.4250 YC 195 C3N 0.382240 - 1204 C3 11.9030 1.1140 13.6330 CT 195 C3N -0.236648 - 1205 H4 12.7200 0.7600 14.1680 HC 195 C3N 0.114711 - 1206 H5 11.4010 0.2090 13.3010 HC 195 C3N 0.114711 - 1207 H6 12.2350 1.6950 12.7640 HC 195 C3N 0.114711 - 1208 N1 8.1490 6.0470 18.3360 YN 196 C3N -0.489715 - 1209 C2 8.1990 5.0920 17.7610 YC 196 C3N 0.382240 - 1210 C3 8.1160 3.8820 16.9940 CT 196 C3N -0.236648 - 1211 H4 7.7230 4.0400 16.0450 HC 196 C3N 0.114711 - 1212 H5 9.0930 3.4480 16.7980 HC 196 C3N 0.114711 - 1213 H6 7.4970 3.1700 17.5530 HC 196 C3N 0.114711 - 1214 N1 14.6540 15.5710 -0.0020 YN 197 C3N -0.489715 - 1215 C2 15.7230 15.8050 0.2230 YC 197 C3N 0.382240 - 1216 C3 17.0450 16.2320 0.5800 CT 197 C3N -0.236648 - 1217 H4 17.1410 16.4190 1.5970 HC 197 C3N 0.114711 - 1218 H5 17.7930 15.4660 0.3880 HC 197 C3N 0.114711 - 1219 H6 17.2780 17.1330 -0.0010 HC 197 C3N 0.114711 - 1220 N1 11.5390 7.5170 23.3000 YN 198 C3N -0.489715 - 1221 C2 10.7620 8.1340 23.8120 YC 198 C3N 0.382240 - 1222 C3 9.6650 8.8170 24.4370 CT 198 C3N -0.236648 - 1223 H4 9.1860 8.2310 25.1480 HC 198 C3N 0.114711 - 1224 H5 9.9880 9.6910 24.9980 HC 198 C3N 0.114711 - 1225 H6 8.9630 9.1180 23.6490 HC 198 C3N 0.114711 - 1226 N1 18.8540 23.1410 24.4490 YN 199 C3N -0.489715 - 1227 C2 19.0800 24.0840 23.8950 YC 199 C3N 0.382240 - 1228 C3 19.4930 25.2250 23.1290 CT 199 C3N -0.236648 - 1229 H4 19.6260 25.0010 22.1240 HC 199 C3N 0.114711 - 1230 H5 18.7420 26.0110 23.1200 HC 199 C3N 0.114711 - 1231 H6 20.4250 25.6050 23.5650 HC 199 C3N 0.114711 - 1232 N1 3.9780 3.1900 1.1010 YN 200 C3N -0.489715 - 1233 C2 4.2680 3.4380 2.1500 YC 200 C3N 0.382240 - 1234 C3 4.5460 3.8750 3.4890 CT 200 C3N -0.236648 - 1235 H4 3.6840 3.9770 4.0590 HC 200 C3N 0.114711 - 1236 H5 5.1380 3.1520 4.0450 HC 200 C3N 0.114711 - 1237 H6 5.0830 4.8290 3.4270 HC 200 C3N 0.114711 - 1238 N1 23.0930 23.2390 9.8510 YN 201 C3N -0.489715 - 1239 C2 22.1040 22.8600 10.2020 YC 201 C3N 0.382240 - 1240 C3 20.7840 22.5160 10.6490 CT 201 C3N -0.236648 - 1241 H4 20.0440 22.8670 10.0100 HC 201 C3N 0.114711 - 1242 H5 20.6200 21.4410 10.6660 HC 201 C3N 0.114711 - 1243 H6 20.6510 22.9290 11.6560 HC 201 C3N 0.114711 - 1244 N1 9.7650 13.5530 26.8700 YN 202 C3N -0.489715 - 1245 C2 9.4680 14.6010 27.1140 YC 202 C3N 0.382240 - 1246 C3 9.1130 15.9810 27.2810 CT 202 C3N -0.236648 - 1247 H4 8.3820 16.2870 26.6110 HC 202 C3N 0.114711 - 1248 H5 8.6690 16.1790 28.2540 HC 202 C3N 0.114711 - 1249 H6 10.0230 16.5810 27.1590 HC 202 C3N 0.114711 - 1250 N1 7.6710 26.3840 3.6940 YN 203 C3N -0.489715 - 1251 C2 7.2310 26.2250 2.6800 YC 203 C3N 0.382240 - 1252 C3 6.5410 25.9670 1.4480 CT 203 C3N -0.236648 - 1253 H4 5.6090 26.4230 1.4130 HC 203 C3N 0.114711 - 1254 H5 7.0630 26.3800 0.5880 HC 203 C3N 0.114711 - 1255 H6 6.4420 24.8800 1.3380 HC 203 C3N 0.114711 - 1256 N1 13.1680 25.3350 14.4290 YN 204 C3N -0.489715 - 1257 C2 13.8570 26.1350 14.7930 YC 204 C3N 0.382240 - 1258 C3 14.6330 27.2610 15.2290 CT 204 C3N -0.236648 - 1259 H4 14.1420 27.8260 15.9480 HC 204 C3N 0.114711 - 1260 H5 15.5550 26.9620 15.7220 HC 204 C3N 0.114711 - 1261 H6 14.8630 27.8730 14.3490 HC 204 C3N 0.114711 - 1262 N1 0.1620 8.2590 20.0040 YN 205 C3N -0.489715 - 1263 C2 0.9630 8.7990 20.5620 YC 205 C3N 0.382240 - 1264 C3 1.8830 9.5770 21.3430 CT 205 C3N -0.236648 - 1265 H4 1.6560 9.5620 22.3560 HC 205 C3N 0.114711 - 1266 H5 2.8960 9.1850 21.3000 HC 205 C3N 0.114711 - 1267 H6 1.8660 10.6050 20.9600 HC 205 C3N 0.114711 - 1268 N1 5.8540 28.3210 25.7320 YN 206 C3N -0.489715 - 1269 C2 6.0590 27.8290 24.7510 YC 206 C3N 0.382240 - 1270 C3 6.4630 27.2500 23.5020 CT 206 C3N -0.236648 - 1271 H4 7.3030 26.6470 23.5970 HC 206 C3N 0.114711 - 1272 H5 5.7100 26.5810 23.0930 HC 206 C3N 0.114711 - 1273 H6 6.6550 28.0690 22.7970 HC 206 C3N 0.114711 - 1274 N1 11.9430 15.5760 22.1440 YN 207 C3N -0.489715 - 1275 C2 11.2940 16.4470 22.4020 YC 207 C3N 0.382240 - 1276 C3 10.5740 17.6550 22.6860 CT 207 C3N -0.236648 - 1277 H4 10.5090 18.2820 21.8610 HC 207 C3N 0.114711 - 1278 H5 9.5350 17.4650 22.9480 HC 207 C3N 0.114711 - 1279 H6 11.0800 18.1630 23.5170 HC 207 C3N 0.114711 - 1280 N1 0.0020 6.1640 12.8410 YN 208 C3N -0.489715 - 1281 C2 1.0900 6.3030 12.6330 YC 208 C3N 0.382240 - 1282 C3 2.4670 6.3990 12.2390 CT 208 C3N -0.236648 - 1283 H4 2.5790 6.7710 11.2760 HC 208 C3N 0.114711 - 1284 H5 3.0240 7.1030 12.8530 HC 208 C3N 0.114711 - 1285 H6 2.9120 5.4000 12.3210 HC 208 C3N 0.114711 - 1286 N1 20.1960 28.2160 17.1560 YN 209 C3N -0.489715 - 1287 C2 19.1330 28.0760 16.8440 YC 209 C3N 0.382240 - 1288 C3 17.7570 27.7900 16.5510 CT 209 C3N -0.236648 - 1289 H4 17.1480 27.8740 17.3870 HC 209 C3N 0.114711 - 1290 H5 17.3280 28.5000 15.8480 HC 209 C3N 0.114711 - 1291 H6 17.7040 26.7770 16.1350 HC 209 C3N 0.114711 - 1292 N1 23.1830 9.7520 24.2010 YN 210 C3N -0.489715 - 1293 C2 23.2380 8.6400 24.1090 YC 210 C3N 0.382240 - 1294 C3 23.1570 7.2140 23.9690 CT 210 C3N -0.236648 - 1295 H4 22.6920 6.9280 23.0860 HC 210 C3N 0.114711 - 1296 H5 24.1380 6.7490 23.9070 HC 210 C3N 0.114711 - 1297 H6 22.6130 6.8210 24.8360 HC 210 C3N 0.114711 - 1298 N1 3.7080 17.7560 9.3020 YN 211 C3N -0.489715 - 1299 C2 3.7890 16.7830 9.8450 YC 211 C3N 0.382240 - 1300 C3 3.9770 15.4850 10.4260 CT 211 C3N -0.236648 - 1301 H4 4.9790 15.2230 10.4990 HC 211 C3N 0.114711 - 1302 H5 3.6230 15.4360 11.4530 HC 211 C3N 0.114711 - 1303 H6 3.4330 14.7580 9.8090 HC 211 C3N 0.114711 - 1304 N1 -0.0010 19.3060 29.7000 YN 212 C3N -0.489715 - 1305 C2 0.4950 19.1790 28.7080 YC 212 C3N 0.382240 - 1306 C3 1.1160 18.8650 27.4520 CT 212 C3N -0.236648 - 1307 H4 0.5180 18.2640 26.8530 HC 212 C3N 0.114711 - 1308 H5 1.2850 19.7500 26.8430 HC 212 C3N 0.114711 - 1309 H6 2.0720 18.3700 27.6630 HC 212 C3N 0.114711 - 1310 N1 9.9350 30.0140 26.5140 YN 213 C3N -0.489715 - 1311 C2 9.6300 29.6170 25.5160 YC 213 C3N 0.382240 - 1312 C3 9.1000 29.1570 24.2640 CT 213 C3N -0.236648 - 1313 H4 8.6300 29.9140 23.7310 HC 213 C3N 0.114711 - 1314 H5 9.8770 28.8100 23.5880 HC 213 C3N 0.114711 - 1315 H6 8.3970 28.3420 24.4750 HC 213 C3N 0.114711 - 1316 N1 9.6490 29.8840 20.5840 YN 214 C3N -0.489715 - 1317 C2 9.5310 29.6610 19.4970 YC 214 C3N 0.382240 - 1318 C3 9.4150 29.2310 18.1320 CT 214 C3N -0.236648 - 1319 H4 8.7660 28.4280 18.0230 HC 214 C3N 0.114711 - 1320 H5 8.9850 29.9980 17.4920 HC 214 C3N 0.114711 - 1321 H6 10.4180 28.9670 17.7750 HC 214 C3N 0.114711 - 1322 N1 4.2410 13.0160 8.7140 YN 215 C3N -0.489715 - 1323 C2 3.2610 13.2400 8.2270 YC 215 C3N 0.382240 - 1324 C3 1.9660 13.3820 7.6260 CT 215 C3N -0.236648 - 1325 H4 1.2000 13.0770 8.2570 HC 215 C3N 0.114711 - 1326 H5 1.7220 14.4190 7.4090 HC 215 C3N 0.114711 - 1327 H6 1.9570 12.7950 6.6990 HC 215 C3N 0.114711 - 1328 N1 18.1690 24.4190 15.1290 YN 216 C3N -0.489715 - 1329 C2 19.1100 24.9960 15.2950 YC 216 C3N 0.382240 - 1330 C3 20.2370 25.8330 15.5920 CT 216 C3N -0.236648 - 1331 H4 20.3700 25.9730 16.6120 HC 216 C3N 0.114711 - 1332 H5 21.1770 25.3920 15.2680 HC 216 C3N 0.114711 - 1333 H6 20.0850 26.7960 15.0880 HC 216 C3N 0.114711 - 1334 N1 2.6130 9.2090 12.2130 YN 217 C3N -0.489715 - 1335 C2 3.6600 9.4150 11.8860 YC 217 C3N 0.382240 - 1336 C3 5.0180 9.5310 11.4360 CT 217 C3N -0.236648 - 1337 H4 5.1580 9.1330 10.4870 HC 217 C3N 0.114711 - 1338 H5 5.3310 10.5670 11.3300 HC 217 C3N 0.114711 - 1339 H6 5.6600 9.0210 12.1660 HC 217 C3N 0.114711 - 1340 N1 29.0130 26.3890 25.3780 YN 218 C3N -0.489715 - 1341 C2 28.6710 27.1780 26.0900 YC 218 C3N 0.382240 - 1342 C3 28.3280 28.2860 26.9350 CT 218 C3N -0.236648 - 1343 H4 28.0400 29.1240 26.3940 HC 218 C3N 0.114711 - 1344 H5 27.4650 28.0750 27.5630 HC 218 C3N 0.114711 - 1345 H6 29.1980 28.5130 27.5630 HC 218 C3N 0.114711 - 1346 N1 27.3860 3.5910 15.5370 YN 219 C3N -0.489715 - 1347 C2 26.7300 2.9980 16.2180 YC 219 C3N 0.382240 - 1348 C3 25.9130 2.1160 17.0030 CT 219 C3N -0.236648 - 1349 H4 26.4250 1.2650 17.3050 HC 219 C3N 0.114711 - 1350 H5 25.5950 2.5710 17.9390 HC 219 C3N 0.114711 - 1351 H6 25.0360 1.8450 16.4030 HC 219 C3N 0.114711 - 1352 N1 22.9300 26.4250 14.3650 YN 220 C3N -0.489715 - 1353 C2 22.6960 27.4960 14.5710 YC 220 C3N 0.382240 - 1354 C3 22.3760 28.8340 14.9810 CT 220 C3N -0.236648 - 1355 H4 22.9780 29.1650 15.7590 HC 220 C3N 0.114711 - 1356 H5 22.5510 29.5610 14.1920 HC 220 C3N 0.114711 - 1357 H6 21.3200 28.8520 15.2770 HC 220 C3N 0.114711 - 1358 N1 26.4760 12.9280 12.7640 YN 221 C3N -0.489715 - 1359 C2 26.3020 14.0250 12.6550 YC 221 C3N 0.382240 - 1360 C3 26.2040 15.4390 12.4300 CT 221 C3N -0.236648 - 1361 H4 26.2170 15.6820 11.4200 HC 221 C3N 0.114711 - 1362 H5 25.2600 15.8490 12.7810 HC 221 C3N 0.114711 - 1363 H6 27.0380 15.9230 12.9530 HC 221 C3N 0.114711 - 1364 N1 21.4000 24.6520 28.4600 YN 222 C3N -0.489715 - 1365 C2 22.0940 23.7970 28.6380 YC 222 C3N 0.382240 - 1366 C3 23.0500 22.7810 28.9770 CT 222 C3N -0.236648 - 1367 H4 23.0300 22.5380 29.9860 HC 222 C3N 0.114711 - 1368 H5 22.8440 21.8370 28.4790 HC 222 C3N 0.114711 - 1369 H6 24.0440 23.1450 28.6880 HC 222 C3N 0.114711 - 1370 N1 15.7270 6.7140 7.3490 YN 223 C3N -0.489715 - 1371 C2 15.9640 7.6440 6.7790 YC 223 C3N 0.382240 - 1372 C3 16.4030 8.7780 6.0160 CT 223 C3N -0.236648 - 1373 H4 16.7220 8.5160 5.0640 HC 223 C3N 0.114711 - 1374 H5 15.6010 9.4890 5.8330 HC 223 C3N 0.114711 - 1375 H6 17.2130 9.2660 6.5730 HC 223 C3N 0.114711 - 1376 N1 21.2260 13.7940 16.0310 YN 224 C3N -0.489715 - 1377 C2 20.7820 14.5820 16.6870 YC 224 C3N 0.382240 - 1378 C3 20.3510 15.6090 17.5910 CT 224 C3N -0.236648 - 1379 H4 20.9290 16.4690 17.5200 HC 224 C3N 0.114711 - 1380 H5 19.3440 15.9570 17.3710 HC 224 C3N 0.114711 - 1381 H6 20.3890 15.2010 18.6090 HC 224 C3N 0.114711 - 1382 N1 13.6890 25.4580 26.3020 YN 225 C3N -0.489715 - 1383 C2 14.3230 24.5690 26.5360 YC 225 C3N 0.382240 - 1384 C3 15.0760 23.3610 26.7130 CT 225 C3N -0.236648 - 1385 H4 15.6170 23.1020 25.8650 HC 225 C3N 0.114711 - 1386 H5 15.8370 23.4580 27.4840 HC 225 C3N 0.114711 - 1387 H6 14.3740 22.5620 26.9810 HC 225 C3N 0.114711 - 1388 N1 0.2800 10.3120 11.7730 YN 226 C3N -0.489715 - 1389 C2 0.6290 10.0330 12.7970 YC 226 C3N 0.382240 - 1390 C3 0.9740 9.5640 14.1080 CT 226 C3N -0.236648 - 1391 H4 1.2050 8.5520 14.1200 HC 226 C3N 0.114711 - 1392 H5 1.8730 10.0390 14.4940 HC 226 C3N 0.114711 - 1393 H6 0.1280 9.7740 14.7750 HC 226 C3N 0.114711 - 1394 N1 23.1290 12.8560 1.7800 YN 227 C3N -0.489715 - 1395 C2 23.4680 13.7130 2.4100 YC 227 C3N 0.382240 - 1396 C3 23.8380 14.9050 3.1180 CT 227 C3N -0.236648 - 1397 H4 23.0230 15.5150 3.3230 HC 227 C3N 0.114711 - 1398 H5 24.2520 14.6910 4.1010 HC 227 C3N 0.114711 - 1399 H6 24.5780 15.4420 2.5120 HC 227 C3N 0.114711 - 1400 N1 3.7300 7.6070 6.8810 YN 228 C3N -0.489715 - 1401 C2 4.6460 7.0150 6.6460 YC 228 C3N 0.382240 - 1402 C3 5.7490 6.1320 6.3940 CT 228 C3N -0.236648 - 1403 H4 5.4830 5.3230 5.8000 HC 228 C3N 0.114711 - 1404 H5 6.5450 6.6140 5.8310 HC 228 C3N 0.114711 - 1405 H6 6.1340 5.7890 7.3620 HC 228 C3N 0.114711 - 1406 N1 8.8220 9.8680 3.2260 YN 229 C3N -0.489715 - 1407 C2 9.1450 10.1770 2.2020 YC 229 C3N 0.382240 - 1408 C3 9.5680 10.7150 0.9410 CT 229 C3N -0.236648 - 1409 H4 10.4540 11.2510 1.0150 HC 229 C3N 0.114711 - 1410 H5 9.7970 9.9380 0.2160 HC 229 C3N 0.114711 - 1411 H6 8.7620 11.3540 0.5590 HC 229 C3N 0.114711 - 1412 N1 25.6350 30.0330 22.5130 YN 230 C3N -0.489715 - 1413 C2 25.1110 29.2100 23.0560 YC 230 C3N 0.382240 - 1414 C3 24.4450 28.2400 23.8780 CT 230 C3N -0.236648 - 1415 H4 23.6090 28.6310 24.3550 HC 230 C3N 0.114711 - 1416 H5 24.0470 27.4100 23.2990 HC 230 C3N 0.114711 - 1417 H6 25.1680 27.8670 24.6140 HC 230 C3N 0.114711 - 1418 N1 1.1870 7.8250 6.0610 YN 231 C3N -0.489715 - 1419 C2 1.8800 7.3300 5.3390 YC 231 C3N 0.382240 - 1420 C3 2.7080 6.5620 4.4540 CT 231 C3N -0.236648 - 1421 H4 2.1530 5.9560 3.8180 HC 231 C3N 0.114711 - 1422 H5 3.2820 7.1890 3.7770 HC 231 C3N 0.114711 - 1423 H6 3.3870 5.9560 5.0670 HC 231 C3N 0.114711 - 1424 N1 25.8340 4.6170 30.0000 YN 232 C3N -0.489715 - 1425 C2 25.1320 4.2900 29.1960 YC 232 C3N 0.382240 - 1426 C3 24.1180 3.8860 28.2640 CT 232 C3N -0.236648 - 1427 H4 23.3530 4.5840 28.1820 HC 232 C3N 0.114711 - 1428 H5 24.4990 3.8020 27.2490 HC 232 C3N 0.114711 - 1429 H6 23.7220 2.9180 28.5950 HC 232 C3N 0.114711 - 1430 N1 24.5530 12.5960 8.0890 YN 233 C3N -0.489715 - 1431 C2 25.2890 12.0860 8.7560 YC 233 C3N 0.382240 - 1432 C3 26.3100 11.5620 9.6180 CT 233 C3N -0.236648 - 1433 H4 26.4340 12.1310 10.4780 HC 233 C3N 0.114711 - 1434 H5 26.0640 10.5730 9.9970 HC 233 C3N 0.114711 - 1435 H6 27.2450 11.5200 9.0460 HC 233 C3N 0.114711 - 1436 N1 11.8550 25.3520 28.4050 YN 234 C3N -0.489715 - 1437 C2 12.9370 25.5360 28.6120 YC 234 C3N 0.382240 - 1438 C3 14.2820 25.8710 28.9850 CT 234 C3N -0.236648 - 1439 H4 14.4530 25.7530 30.0020 HC 234 C3N 0.114711 - 1440 H5 15.0150 25.2150 28.5220 HC 234 C3N 0.114711 - 1441 H6 14.4670 26.9090 28.6810 HC 234 C3N 0.114711 - 1442 N1 5.2110 27.2540 17.9180 YN 235 C3N -0.489715 - 1443 C2 5.5510 26.3060 17.4350 YC 235 C3N 0.382240 - 1444 C3 5.8420 25.0530 16.8010 CT 235 C3N -0.236648 - 1445 H4 5.3590 24.9480 15.8880 HC 235 C3N 0.114711 - 1446 H5 6.8950 24.9520 16.5480 HC 235 C3N 0.114711 - 1447 H6 5.5460 24.2500 17.4870 HC 235 C3N 0.114711 - 1448 N1 6.7500 17.2650 11.1010 YN 236 C3N -0.489715 - 1449 C2 6.7480 16.5610 11.9670 YC 236 C3N 0.382240 - 1450 C3 6.6110 15.6070 13.0310 CT 236 C3N -0.236648 - 1451 H4 6.4280 14.6470 12.6820 HC 236 C3N 0.114711 - 1452 H5 7.5240 15.5010 13.6120 HC 236 C3N 0.114711 - 1453 H6 5.7930 15.9430 13.6810 HC 236 C3N 0.114711 - 1454 N1 17.8100 6.4910 12.7350 YN 237 C3N -0.489715 - 1455 C2 18.3720 7.4550 12.6830 YC 237 C3N 0.382240 - 1456 C3 19.2120 8.6180 12.6750 CT 237 C3N -0.236648 - 1457 H4 20.1110 8.4550 12.1820 HC 237 C3N 0.114711 - 1458 H5 18.7660 9.4470 12.1310 HC 237 C3N 0.114711 - 1459 H6 19.3920 8.9110 13.7170 HC 237 C3N 0.114711 - 1460 N1 13.9120 29.8600 27.0130 YN 238 C3N -0.489715 - 1461 C2 13.6090 29.7590 28.0820 YC 238 C3N 0.382240 - 1462 C3 13.3560 29.5680 29.4820 CT 238 C3N -0.236648 - 1463 H4 14.0830 30.0070 30.0800 HC 238 C3N 0.114711 - 1464 H5 12.4340 30.0470 29.8050 HC 238 C3N 0.114711 - 1465 H6 13.3010 28.4890 29.6710 HC 238 C3N 0.114711 - 1466 N1 26.5270 10.4160 12.4420 YN 239 C3N -0.489715 - 1467 C2 25.5760 10.9400 12.1820 YC 239 C3N 0.382240 - 1468 C3 24.4000 11.7250 11.9380 CT 239 C3N -0.236648 - 1469 H4 24.6240 12.6820 11.6020 HC 239 C3N 0.114711 - 1470 H5 23.7830 11.3110 11.1440 HC 239 C3N 0.114711 - 1471 H6 23.8250 11.7700 12.8710 HC 239 C3N 0.114711 - 1472 N1 23.7170 4.0120 8.4840 YN 240 C3N -0.489715 - 1473 C2 24.7490 4.1150 8.0720 YC 240 C3N 0.382240 - 1474 C3 26.0940 4.1000 7.5730 CT 240 C3N -0.236648 - 1475 H4 26.2410 3.3700 6.8490 HC 240 C3N 0.114711 - 1476 H5 26.3570 5.0240 7.0630 HC 240 C3N 0.114711 - 1477 H6 26.7680 3.9390 8.4240 HC 240 C3N 0.114711 - 1478 N1 6.4770 18.0190 8.7500 YN 241 C3N -0.489715 - 1479 C2 7.0690 17.0790 8.8630 YC 241 C3N 0.382240 - 1480 C3 7.9300 15.9530 9.0870 CT 241 C3N -0.236648 - 1481 H4 8.1350 15.8050 10.0940 HC 241 C3N 0.114711 - 1482 H5 7.4750 15.0160 8.7760 HC 241 C3N 0.114711 - 1483 H6 8.8580 16.1210 8.5260 HC 241 C3N 0.114711 - 1484 N1 28.8270 6.3980 18.4470 YN 242 C3N -0.489715 - 1485 C2 28.8740 7.1720 17.6440 YC 242 C3N 0.382240 - 1486 C3 29.0510 8.0880 16.5540 CT 242 C3N -0.236648 - 1487 H4 29.0270 7.6150 15.6300 HC 242 C3N 0.114711 - 1488 H5 28.2460 8.8170 16.4910 HC 242 C3N 0.114711 - 1489 H6 30.0090 8.6040 16.6980 HC 242 C3N 0.114711 - 1490 N1 5.6890 21.2070 0.0000 YN 243 C3N -0.489715 - 1491 C2 4.6730 20.9770 0.3990 YC 243 C3N 0.382240 - 1492 C3 3.4350 20.6170 1.0310 CT 243 C3N -0.236648 - 1493 H4 3.3670 20.9760 2.0030 HC 243 C3N 0.114711 - 1494 H5 2.5740 21.0550 0.5330 HC 243 C3N 0.114711 - 1495 H6 3.3560 19.5230 1.0180 HC 243 C3N 0.114711 - 1496 N1 15.8960 19.1450 20.4580 YN 244 C3N -0.489715 - 1497 C2 15.6850 20.2210 20.6670 YC 244 C3N 0.382240 - 1498 C3 15.4650 21.5790 21.0770 CT 244 C3N -0.236648 - 1499 H4 16.3200 22.0170 21.4720 HC 244 C3N 0.114711 - 1500 H5 15.2060 22.2260 20.2430 HC 244 C3N 0.114711 - 1501 H6 14.6540 21.5810 21.8160 HC 244 C3N 0.114711 - 1502 N1 6.7560 9.0290 26.3950 YN 245 C3N -0.489715 - 1503 C2 6.0030 8.7950 25.6050 YC 245 C3N 0.382240 - 1504 C3 4.9310 8.5570 24.6810 CT 245 C3N -0.236648 - 1505 H4 4.4040 9.4220 24.4530 HC 245 C3N 0.114711 - 1506 H5 5.2880 8.2110 23.7130 HC 245 C3N 0.114711 - 1507 H6 4.2660 7.8050 25.1220 HC 245 C3N 0.114711 - 1508 N1 2.8640 21.5410 6.8690 YN 246 C3N -0.489715 - 1509 C2 1.9960 21.4200 7.5610 YC 246 C3N 0.382240 - 1510 C3 0.9810 21.2690 8.5640 CT 246 C3N -0.236648 - 1511 H4 1.0130 22.0230 9.2770 HC 246 C3N 0.114711 - 1512 H5 -0.0220 21.3470 8.1520 HC 246 C3N 0.114711 - 1513 H6 1.1150 20.2880 9.0350 HC 246 C3N 0.114711 - 1514 N1 23.1380 20.2990 9.7440 YN 247 C3N -0.489715 - 1515 C2 22.5220 19.6830 9.0460 YC 247 C3N 0.382240 - 1516 C3 21.8510 18.8000 8.1360 CT 247 C3N -0.236648 - 1517 H4 21.8720 17.8110 8.4530 HC 247 C3N 0.114711 - 1518 H5 20.7900 19.0210 8.0520 HC 247 C3N 0.114711 - 1519 H6 22.3310 18.9000 7.1540 HC 247 C3N 0.114711 - 1520 N1 19.3530 19.5780 22.7670 YN 248 C3N -0.489715 - 1521 C2 20.1950 20.2640 23.0230 YC 248 C3N 0.382240 - 1522 C3 21.1780 21.2250 23.4360 CT 248 C3N -0.236648 - 1523 H4 21.2300 21.3220 24.4680 HC 248 C3N 0.114711 - 1524 H5 22.1870 20.9320 23.1530 HC 248 C3N 0.114711 - 1525 H6 20.9260 22.1860 22.9710 HC 248 C3N 0.114711 - 1526 N1 26.3710 4.4630 23.0100 YN 249 C3N -0.489715 - 1527 C2 25.3670 4.1270 23.3650 YC 249 C3N 0.382240 - 1528 C3 24.0230 3.7400 23.6860 CT 249 C3N -0.236648 - 1529 H4 23.6140 3.1000 22.9780 HC 249 C3N 0.114711 - 1530 H5 23.9660 3.1720 24.6110 HC 249 C3N 0.114711 - 1531 H6 23.4210 4.6530 23.7720 HC 249 C3N 0.114711 - 1532 N1 28.4300 22.7600 2.9710 YN 250 C3N -0.489715 - 1533 C2 27.3230 22.7970 2.8310 YC 250 C3N 0.382240 - 1534 C3 25.8950 22.7130 2.7250 CT 250 C3N -0.236648 - 1535 H4 25.4350 22.5800 3.6470 HC 250 C3N 0.114711 - 1536 H5 25.4530 23.6310 2.3470 HC 250 C3N 0.114711 - 1537 H6 25.6550 21.8790 2.0530 HC 250 C3N 0.114711 - 1538 N1 18.8650 23.6900 17.6490 YN 251 C3N -0.489715 - 1539 C2 19.7240 24.1320 18.2090 YC 251 C3N 0.382240 - 1540 C3 20.8970 24.5660 18.9110 CT 251 C3N -0.236648 - 1541 H4 21.7640 24.4330 18.3550 HC 251 C3N 0.114711 - 1542 H5 20.8840 25.6340 19.1180 HC 251 C3N 0.114711 - 1543 H6 20.9540 24.0050 19.8530 HC 251 C3N 0.114711 - 1544 N1 5.5010 3.8100 11.2760 YN 252 C3N -0.489715 - 1545 C2 4.7280 3.5360 10.5180 YC 252 C3N 0.382240 - 1546 C3 3.8450 3.1080 9.4710 CT 252 C3N -0.236648 - 1547 H4 3.8500 2.0770 9.3440 HC 252 C3N 0.114711 - 1548 H5 2.8040 3.3350 9.6900 HC 252 C3N 0.114711 - 1549 H6 4.1500 3.6120 8.5460 HC 252 C3N 0.114711 - 1550 N1 28.9230 29.0840 15.4140 YN 253 C3N -0.489715 - 1551 C2 28.5610 29.0670 14.3590 YC 253 C3N 0.382240 - 1552 C3 27.9600 29.0890 13.0550 CT 253 C3N -0.236648 - 1553 H4 27.5150 30.0010 12.8390 HC 253 C3N 0.114711 - 1554 H5 28.6920 28.9640 12.2610 HC 253 C3N 0.114711 - 1555 H6 27.2210 28.2790 13.0110 HC 253 C3N 0.114711 - 1556 N1 24.1780 30.0000 6.0010 YN 254 C3N -0.489715 - 1557 C2 23.8890 29.4280 6.9150 YC 254 C3N 0.382240 - 1558 C3 23.3730 28.7130 8.0480 CT 254 C3N -0.236648 - 1559 H4 22.7350 27.9420 7.7730 HC 254 C3N 0.114711 - 1560 H5 24.1550 28.2120 8.6120 HC 254 C3N 0.114711 - 1561 H6 22.8520 29.4330 8.6920 HC 254 C3N 0.114711 - 1562 N1 19.5660 22.7970 21.3410 YN 255 C3N -0.489715 - 1563 C2 18.7140 23.3950 20.9370 YC 255 C3N 0.382240 - 1564 C3 17.7190 24.2740 20.3920 CT 255 C3N -0.236648 - 1565 H4 17.9750 24.6280 19.4500 HC 255 C3N 0.114711 - 1566 H5 16.7680 23.7720 20.2280 HC 255 C3N 0.114711 - 1567 H6 17.5850 25.1070 21.0930 HC 255 C3N 0.114711 - 1568 N1 10.3420 3.2520 11.9020 YN 256 C3N -0.489715 - 1569 C2 9.7330 2.3240 11.7820 YC 256 C3N 0.382240 - 1570 C3 8.8390 1.2200 11.5780 CT 256 C3N -0.236648 - 1571 H4 8.4670 1.1850 10.6090 HC 256 C3N 0.114711 - 1572 H5 9.3330 0.2590 11.6990 HC 256 C3N 0.114711 - 1573 H6 8.0190 1.3120 12.3010 HC 256 C3N 0.114711 - 1574 N1 15.2610 11.7090 5.6030 YN 257 C3N -0.489715 - 1575 C2 15.6560 12.2820 6.4750 YC 257 C3N 0.382240 - 1576 C3 16.1770 13.1370 7.5040 CT 257 C3N -0.236648 - 1577 H4 15.6310 14.0140 7.6050 HC 257 C3N 0.114711 - 1578 H5 16.1180 12.6820 8.4890 HC 257 C3N 0.114711 - 1579 H6 17.2230 13.3610 7.2590 HC 257 C3N 0.114711 - 1580 N1 18.9760 10.3050 27.9110 YN 258 C3N -0.489715 - 1581 C2 18.2780 9.5610 28.3640 YC 258 C3N 0.382240 - 1582 C3 17.5020 8.5410 29.0100 CT 258 C3N -0.236648 - 1583 H4 17.6720 8.5010 30.0340 HC 258 C3N 0.114711 - 1584 H5 16.4330 8.7240 28.9340 HC 258 C3N 0.114711 - 1585 H6 17.7500 7.5810 28.5410 HC 258 C3N 0.114711 - 1586 N1 21.5930 15.7130 9.4680 YN 259 C3N -0.489715 - 1587 C2 22.2720 15.4390 8.6240 YC 259 C3N 0.382240 - 1588 C3 23.0520 15.1680 7.4510 CT 259 C3N -0.236648 - 1589 H4 23.3330 16.0340 6.9520 HC 259 C3N 0.114711 - 1590 H5 23.9980 14.6870 7.6860 HC 259 C3N 0.114711 - 1591 H6 22.4580 14.5200 6.7940 HC 259 C3N 0.114711 - 1592 N1 26.4870 7.7930 26.7930 YN 260 C3N -0.489715 - 1593 C2 26.9030 7.0360 26.0860 YC 260 C3N 0.382240 - 1594 C3 27.5450 6.1640 25.1440 CT 260 C3N -0.236648 - 1595 H4 28.5530 6.0300 25.3510 HC 260 C3N 0.114711 - 1596 H5 27.1390 5.1560 25.1710 HC 260 C3N 0.114711 - 1597 H6 27.4110 6.5930 24.1430 HC 260 C3N 0.114711 - 1598 N1 26.9970 17.7670 22.1570 YN 261 C3N -0.489715 - 1599 C2 25.9990 17.7320 21.6570 YC 261 C3N 0.382240 - 1600 C3 24.7510 17.8230 20.9540 CT 261 C3N -0.236648 - 1601 H4 24.8790 17.9990 19.9390 HC 261 C3N 0.114711 - 1602 H5 24.1900 16.8930 20.9860 HC 261 C3N 0.114711 - 1603 H6 24.1640 18.6280 21.4130 HC 261 C3N 0.114711 - 1604 N1 27.1500 21.6760 24.1310 YN 262 C3N -0.489715 - 1605 C2 27.5310 22.6310 24.5660 YC 262 C3N 0.382240 - 1606 C3 27.8810 23.8780 25.1830 CT 262 C3N -0.236648 - 1607 H4 27.6700 23.8910 26.2000 HC 262 C3N 0.114711 - 1608 H5 28.9500 24.0750 25.1390 HC 262 C3N 0.114711 - 1609 H6 27.3330 24.6760 24.6660 HC 262 C3N 0.114711 - 1610 N1 26.4630 8.4170 11.0740 YN 263 C3N -0.489715 - 1611 C2 25.6260 8.5150 11.8060 YC 263 C3N 0.382240 - 1612 C3 24.5870 8.5020 12.7950 CT 263 C3N -0.236648 - 1613 H4 24.9470 8.2930 13.7470 HC 263 C3N 0.114711 - 1614 H5 24.1100 9.4730 12.9080 HC 263 C3N 0.114711 - 1615 H6 23.8430 7.7540 12.4930 HC 263 C3N 0.114711 - 1616 N1 22.7260 21.1310 7.2700 YN 264 C3N -0.489715 - 1617 C2 22.0340 22.0070 7.2570 YC 264 C3N 0.382240 - 1618 C3 21.0950 23.0860 7.3760 CT 264 C3N -0.236648 - 1619 H4 21.2150 23.6210 8.2580 HC 264 C3N 0.114711 - 1620 H5 21.2260 23.8350 6.6000 HC 264 C3N 0.114711 - 1621 H6 20.0850 22.6610 7.3180 HC 264 C3N 0.114711 - 1622 N1 9.9590 28.4440 15.6890 YN 265 C3N -0.489715 - 1623 C2 9.2360 27.6580 15.3630 YC 265 C3N 0.382240 - 1624 C3 8.2460 26.7520 14.8530 CT 265 C3N -0.236648 - 1625 H4 8.2560 26.6960 13.8160 HC 265 C3N 0.114711 - 1626 H5 8.4230 25.7270 15.1680 HC 265 C3N 0.114711 - 1627 H6 7.2650 27.0880 15.2110 HC 265 C3N 0.114711 - 1628 N1 28.3660 20.8440 25.7620 YN 266 C3N -0.489715 - 1629 C2 27.4300 21.1960 26.2600 YC 266 C3N 0.382240 - 1630 C3 26.2000 21.5040 26.9310 CT 266 C3N -0.236648 - 1631 H4 26.1670 21.1180 27.8950 HC 266 C3N 0.114711 - 1632 H5 26.0640 22.5730 27.0760 HC 266 C3N 0.114711 - 1633 H6 25.3770 21.1020 26.3270 HC 266 C3N 0.114711 - 1634 N1 10.7900 4.0060 25.3830 YN 267 C3N -0.489715 - 1635 C2 11.7630 4.4790 25.6590 YC 267 C3N 0.382240 - 1636 C3 12.9400 5.2200 26.0100 CT 267 C3N -0.236648 - 1637 H4 12.7960 5.8210 26.8450 HC 267 C3N 0.114711 - 1638 H5 13.7660 4.5730 26.2970 HC 267 C3N 0.114711 - 1639 H6 13.2270 5.8280 25.1440 HC 267 C3N 0.114711 - 1640 N1 17.4700 29.6000 28.9380 YN 268 C3N -0.489715 - 1641 C2 17.5520 29.3250 27.8590 YC 268 C3N 0.382240 - 1642 C3 17.5490 29.0760 26.4450 CT 268 C3N -0.236648 - 1643 H4 17.7040 29.9400 25.8900 HC 268 C3N 0.114711 - 1644 H5 18.3630 28.4240 26.1390 HC 268 C3N 0.114711 - 1645 H6 16.5870 28.6180 26.1850 HC 268 C3N 0.114711 - 1646 N1 26.2130 21.8040 16.0820 YN 269 C3N -0.489715 - 1647 C2 27.2210 21.7650 15.6030 YC 269 C3N 0.382240 - 1648 C3 28.5190 21.5680 15.0240 CT 269 C3N -0.236648 - 1649 H4 28.5330 20.7900 14.3360 HC 269 C3N 0.114711 - 1650 H5 28.8490 22.4280 14.4470 HC 269 C3N 0.114711 - 1651 H6 29.2260 21.3730 15.8400 HC 269 C3N 0.114711 - 1652 N1 13.2960 26.3860 2.3070 YN 270 C3N -0.489715 - 1653 C2 12.9320 25.4120 2.7120 YC 270 C3N 0.382240 - 1654 C3 12.6050 24.1380 3.2870 CT 270 C3N -0.236648 - 1655 H4 12.8400 24.0860 4.2970 HC 270 C3N 0.114711 - 1656 H5 11.5370 23.9350 3.2600 HC 270 C3N 0.114711 - 1657 H6 13.1450 23.3660 2.7250 HC 270 C3N 0.114711 - 1658 N1 21.9060 11.3740 28.9270 YN 271 C3N -0.489715 - 1659 C2 22.8870 11.9010 29.0080 YC 271 C3N 0.382240 - 1660 C3 24.0690 12.7060 29.1310 CT 271 C3N -0.236648 - 1661 H4 24.0740 13.2730 30.0010 HC 271 C3N 0.114711 - 1662 H5 24.9720 12.1060 29.2090 HC 271 C3N 0.114711 - 1663 H6 24.1280 13.3550 28.2480 HC 271 C3N 0.114711 - 1664 N1 27.3110 9.8960 7.3280 YN 272 C3N -0.489715 - 1665 C2 26.3180 9.5570 7.7090 YC 272 C3N 0.382240 - 1666 C3 25.0640 9.2140 8.3160 CT 272 C3N -0.236648 - 1667 H4 24.4790 10.0480 8.5170 HC 272 C3N 0.114711 - 1668 H5 24.4380 8.6120 7.6620 HC 272 C3N 0.114711 - 1669 H6 25.2760 8.6620 9.2400 HC 272 C3N 0.114711 - 1670 N1 29.7420 15.2580 0.3350 YN 273 C3N -0.489715 - 1671 C2 29.1090 14.9250 1.1920 YC 273 C3N 0.382240 - 1672 C3 28.2650 14.3730 2.2130 CT 273 C3N -0.236648 - 1673 H4 28.5550 13.4160 2.4930 HC 273 C3N 0.114711 - 1674 H5 28.3140 14.9380 3.1400 HC 273 C3N 0.114711 - 1675 H6 27.2360 14.3680 1.8330 HC 273 C3N 0.114711 - 1676 N1 17.1370 29.2450 20.1680 YN 274 C3N -0.489715 - 1677 C2 18.0560 29.0960 20.7840 YC 274 C3N 0.382240 - 1678 C3 19.2760 28.7960 21.4770 CT 274 C3N -0.236648 - 1679 H4 20.1080 28.8470 20.8570 HC 274 C3N 0.114711 - 1680 H5 19.4950 29.5170 22.2610 HC 274 C3N 0.114711 - 1681 H6 19.1800 27.7930 21.9110 HC 274 C3N 0.114711 - 1682 N1 9.2140 11.3420 29.5700 YN 275 C3N -0.489715 - 1683 C2 9.3050 10.9410 28.5320 YC 275 C3N 0.382240 - 1684 C3 9.5650 10.4720 27.2010 CT 275 C3N -0.236648 - 1685 H4 10.3800 9.8300 27.1590 HC 275 C3N 0.114711 - 1686 H5 8.7470 9.8760 26.8050 HC 275 C3N 0.114711 - 1687 H6 9.7310 11.3480 26.5610 HC 275 C3N 0.114711 - 1688 N1 0.8760 24.9240 17.8160 YN 276 C3N -0.489715 - 1689 C2 1.6440 25.3960 17.1570 YC 276 C3N 0.382240 - 1690 C3 2.6100 26.1310 16.3920 CT 276 C3N -0.236648 - 1691 H4 3.3400 26.5670 16.9870 HC 276 C3N 0.114711 - 1692 H5 3.1750 25.4920 15.7180 HC 276 C3N 0.114711 - 1693 H6 2.0730 26.8960 15.8170 HC 276 C3N 0.114711 - 1694 N1 14.0300 28.2130 4.0970 YN 277 C3N -0.489715 - 1695 C2 14.0160 27.5600 5.0020 YC 277 C3N 0.382240 - 1696 C3 13.9310 26.6160 6.0800 CT 277 C3N -0.236648 - 1697 H4 14.3610 25.7020 5.8410 HC 277 C3N 0.114711 - 1698 H5 14.4850 26.9400 6.9580 HC 277 C3N 0.114711 - 1699 H6 12.8710 26.4880 6.3340 HC 277 C3N 0.114711 - 1700 N1 11.2630 23.1490 29.9920 YN 278 C3N -0.489715 - 1701 C2 11.2960 23.2420 28.8800 YC 278 C3N 0.382240 - 1702 C3 11.4400 23.2490 27.4520 CT 278 C3N -0.236648 - 1703 H4 11.2730 22.3140 27.0320 HC 278 C3N 0.114711 - 1704 H5 10.7060 23.8860 26.9660 HC 278 C3N 0.114711 - 1705 H6 12.4530 23.6010 27.2170 HC 278 C3N 0.114711 - 1706 N1 17.2110 18.0900 27.5000 YN 279 C3N -0.489715 - 1707 C2 16.9210 18.7460 28.3550 YC 279 C3N 0.382240 - 1708 C3 16.6450 19.6930 29.3980 CT 279 C3N -0.236648 - 1709 H4 16.3650 20.6220 29.0270 HC 279 C3N 0.114711 - 1710 H5 15.7980 19.3960 30.0120 HC 279 C3N 0.114711 - 1711 H6 17.5440 19.7810 30.0200 HC 279 C3N 0.114711 - 1712 N1 11.1000 0.1500 22.1070 YN 280 C3N -0.489715 - 1713 C2 10.6760 1.1270 22.4420 YC 280 C3N 0.382240 - 1714 C3 10.0210 2.3020 22.9390 CT 280 C3N -0.236648 - 1715 H4 9.8690 2.2680 23.9660 HC 280 C3N 0.114711 - 1716 H5 10.6180 3.2000 22.7980 HC 280 C3N 0.114711 - 1717 H6 9.0640 2.4040 22.4120 HC 280 C3N 0.114711 - 1718 N1 26.2800 23.9650 30.0170 YN 281 C3N -0.489715 - 1719 C2 27.1580 23.4020 29.6200 YC 281 C3N 0.382240 - 1720 C3 28.1890 22.5700 29.0670 CT 281 C3N -0.236648 - 1721 H4 28.0020 22.3090 28.0790 HC 281 C3N 0.114711 - 1722 H5 29.1500 23.0780 29.0210 HC 281 C3N 0.114711 - 1723 H6 28.2710 21.6730 29.6930 HC 281 C3N 0.114711 - 1724 N1 3.8770 14.6200 24.0480 YN 282 C3N -0.489715 - 1725 C2 4.3520 13.6700 24.3920 YC 282 C3N 0.382240 - 1726 C3 5.0220 12.5290 24.9470 CT 282 C3N -0.236648 - 1727 H4 4.7920 12.3820 25.9490 HC 282 C3N 0.114711 - 1728 H5 4.7170 11.5990 24.4730 HC 282 C3N 0.114711 - 1729 H6 6.1020 12.6760 24.8170 HC 282 C3N 0.114711 - 1730 N1 16.5450 25.9500 22.8390 YN 283 C3N -0.489715 - 1731 C2 15.4730 26.2560 22.8940 YC 283 C3N 0.382240 - 1732 C3 14.0700 26.5200 23.0430 CT 283 C3N -0.236648 - 1733 H4 13.7620 26.4880 24.0340 HC 283 C3N 0.114711 - 1734 H5 13.8020 27.5240 22.7220 HC 283 C3N 0.114711 - 1735 H6 13.5220 25.7810 22.4460 HC 283 C3N 0.114711 - 1736 N1 11.2400 21.4790 9.8820 YN 284 C3N -0.489715 - 1737 C2 10.9690 22.3000 10.5880 YC 284 C3N 0.382240 - 1738 C3 10.7170 23.4440 11.4170 CT 284 C3N -0.236648 - 1739 H4 10.4300 24.2770 10.8680 HC 284 C3N 0.114711 - 1740 H5 9.8840 23.2850 12.0980 HC 284 C3N 0.114711 - 1741 H6 11.6300 23.6540 11.9880 HC 284 C3N 0.114711 - 1742 N1 8.8440 17.8720 3.9410 YN 285 C3N -0.489715 - 1743 C2 8.9380 16.9140 4.5060 YC 285 C3N 0.382240 - 1744 C3 9.1740 15.7480 5.3090 CT 285 C3N -0.236648 - 1745 H4 9.1530 15.9550 6.3260 HC 285 C3N 0.114711 - 1746 H5 8.3980 14.9960 5.1830 HC 285 C3N 0.114711 - 1747 H6 10.1470 15.3310 5.0200 HC 285 C3N 0.114711 - 1748 N1 13.5040 26.8890 12.4760 YN 286 C3N -0.489715 - 1749 C2 13.9450 25.8640 12.4390 YC 286 C3N 0.382240 - 1750 C3 14.6250 24.6010 12.4750 CT 286 C3N -0.236648 - 1751 H4 14.8370 24.2910 13.4430 HC 286 C3N 0.114711 - 1752 H5 14.0180 23.7930 12.0740 HC 286 C3N 0.114711 - 1753 H6 15.5490 24.6980 11.8910 HC 286 C3N 0.114711 - 1754 N1 21.1320 7.3930 8.1960 YN 287 C3N -0.489715 - 1755 C2 21.2020 8.4930 8.0190 YC 287 C3N 0.382240 - 1756 C3 21.1540 9.8980 7.7300 CT 287 C3N -0.236648 - 1757 H4 20.3090 10.3550 8.1230 HC 287 C3N 0.114711 - 1758 H5 21.9770 10.4430 8.1850 HC 287 C3N 0.114711 - 1759 H6 21.1850 10.0190 6.6400 HC 287 C3N 0.114711 - 1760 N1 21.6030 20.3110 21.1250 YN 288 C3N -0.489715 - 1761 C2 21.6850 19.3500 21.6880 YC 288 C3N 0.382240 - 1762 C3 21.9380 18.1130 22.3700 CT 288 C3N -0.236648 - 1763 H4 22.7340 18.1800 23.0330 HC 288 C3N 0.114711 - 1764 H5 21.1040 17.8110 23.0000 HC 288 C3N 0.114711 - 1765 H6 22.1300 17.3430 21.6130 HC 288 C3N 0.114711 - 1766 N1 18.9250 8.1470 16.1380 YN 289 C3N -0.489715 - 1767 C2 19.3740 7.1840 16.4810 YC 289 C3N 0.382240 - 1768 C3 20.0810 5.9950 16.8630 CT 289 C3N -0.236648 - 1769 H4 20.9330 6.2010 17.4190 HC 289 C3N 0.114711 - 1770 H5 19.4940 5.3570 17.5190 HC 289 C3N 0.114711 - 1771 H6 20.3410 5.4490 15.9470 HC 289 C3N 0.114711 - 1772 N1 22.8460 22.8980 22.1670 YN 290 C3N -0.489715 - 1773 C2 22.6640 23.9180 21.7510 YC 290 C3N 0.382240 - 1774 C3 22.5700 25.2210 21.1590 CT 290 C3N -0.236648 - 1775 H4 22.7840 25.2120 20.1420 HC 290 C3N 0.114711 - 1776 H5 21.5620 25.6260 21.2060 HC 290 C3N 0.114711 - 1777 H6 23.2630 25.8850 21.6920 HC 290 C3N 0.114711 - 1778 N1 21.1770 19.7120 3.6820 YN 291 C3N -0.489715 - 1779 C2 22.1440 20.0760 4.1050 YC 291 C3N 0.382240 - 1780 C3 23.3160 20.5520 4.7830 CT 291 C3N -0.236648 - 1781 H4 23.5690 19.9620 5.5990 HC 291 C3N 0.114711 - 1782 H5 24.2020 20.5140 4.1530 HC 291 C3N 0.114711 - 1783 H6 23.1270 21.5850 5.0980 HC 291 C3N 0.114711 - 1784 N1 20.2840 27.8440 24.4920 YN 292 C3N -0.489715 - 1785 C2 20.4570 28.4060 25.4410 YC 292 C3N 0.382240 - 1786 C3 20.7850 29.0240 26.6940 CT 292 C3N -0.236648 - 1787 H4 21.8000 29.2220 26.7860 HC 292 C3N 0.114711 - 1788 H5 20.3200 30.0010 26.8080 HC 292 C3N 0.114711 - 1789 H6 20.4480 28.3560 27.4970 HC 292 C3N 0.114711 - 1790 N1 3.2950 19.3120 7.8040 YN 293 C3N -0.489715 - 1791 C2 3.3000 20.0300 8.6580 YC 293 C3N 0.382240 - 1792 C3 3.4060 21.0370 9.6760 CT 293 C3N -0.236648 - 1793 H4 3.2100 21.9900 9.3140 HC 293 C3N 0.114711 - 1794 H5 2.6700 20.9050 10.4660 HC 293 C3N 0.114711 - 1795 H6 4.4180 20.9850 10.0970 HC 293 C3N 0.114711 - 1796 N1 26.9620 21.3040 4.5920 YN 294 C3N -0.489715 - 1797 C2 26.9200 20.5510 3.7690 YC 294 C3N 0.382240 - 1798 C3 26.9160 19.4800 2.8130 CT 294 C3N -0.236648 - 1799 H4 26.3640 18.6620 3.1360 HC 294 C3N 0.114711 - 1800 H5 26.4370 19.7620 1.8790 HC 294 C3N 0.114711 - 1801 H6 27.9580 19.1920 2.6250 HC 294 C3N 0.114711 - 1802 N1 16.2850 24.4340 16.4330 YN 295 C3N -0.489715 - 1803 C2 16.5190 23.4870 16.9760 YC 295 C3N 0.382240 - 1804 C3 16.8410 22.2070 17.5390 CT 295 C3N -0.236648 - 1805 H4 17.7540 21.8430 17.2020 HC 295 C3N 0.114711 - 1806 H5 16.9640 22.2490 18.6180 HC 295 C3N 0.114711 - 1807 H6 16.0310 21.5130 17.2820 HC 295 C3N 0.114711 - 1808 N1 6.6580 18.6560 18.8550 YN 296 C3N -0.489715 - 1809 C2 7.1420 18.1170 18.0040 YC 296 C3N 0.382240 - 1810 C3 7.7900 17.5620 16.8510 CT 296 C3N -0.236648 - 1811 H4 8.7390 17.9540 16.7010 HC 296 C3N 0.114711 - 1812 H5 7.9650 16.4930 16.9490 HC 296 C3N 0.114711 - 1813 H6 7.1510 17.7550 15.9790 HC 296 C3N 0.114711 - 1814 N1 26.8850 27.2520 18.0040 YN 297 C3N -0.489715 - 1815 C2 26.7080 28.2140 17.4660 YC 297 C3N 0.382240 - 1816 C3 26.5920 29.4100 16.6810 CT 297 C3N -0.236648 - 1817 H4 26.4460 29.2090 15.6720 HC 297 C3N 0.114711 - 1818 H5 25.7210 30.0010 16.9540 HC 297 C3N 0.114711 - 1819 H6 27.5050 30.0000 16.8280 HC 297 C3N 0.114711 - 1820 N1 25.0600 13.7140 20.3940 YN 298 C3N -0.489715 - 1821 C2 24.6070 12.7850 20.8160 YC 298 C3N 0.382240 - 1822 C3 24.1440 11.5850 21.4530 CT 298 C3N -0.236648 - 1823 H4 24.0700 11.6860 22.4840 HC 298 C3N 0.114711 - 1824 H5 23.1350 11.3180 21.1470 HC 298 C3N 0.114711 - 1825 H6 24.8370 10.7760 21.1930 HC 298 C3N 0.114711 - 1826 N1 3.9340 6.7490 20.9370 YN 299 C3N -0.489715 - 1827 C2 4.5770 6.1810 20.2230 YC 299 C3N 0.382240 - 1828 C3 5.2840 5.4430 19.2140 CT 299 C3N -0.236648 - 1829 H4 5.2340 5.8990 18.2820 HC 299 C3N 0.114711 - 1830 H5 6.3500 5.3840 19.4160 HC 299 C3N 0.114711 - 1831 H6 4.8560 4.4340 19.1730 HC 299 C3N 0.114711 - 1832 N1 9.8840 18.0240 6.1540 YN 300 C3N -0.489715 - 1833 C2 8.8380 18.4130 6.1140 YC 300 C3N 0.382240 - 1834 C3 7.5500 19.0350 5.9910 CT 300 C3N -0.236648 - 1835 H4 7.3260 19.2940 5.0110 HC 300 C3N 0.114711 - 1836 H5 6.7400 18.3670 6.2730 HC 300 C3N 0.114711 - 1837 H6 7.5420 19.9230 6.6360 HC 300 C3N 0.114711 - 1838 N1 8.7240 28.9230 7.4210 YN 301 C3N -0.489715 - 1839 C2 9.7100 29.0310 6.9090 YC 301 C3N 0.382240 - 1840 C3 10.9520 29.0350 6.1890 CT 301 C3N -0.236648 - 1841 H4 10.8210 28.8730 5.1720 HC 301 C3N 0.114711 - 1842 H5 11.4530 29.9980 6.2340 HC 301 C3N 0.114711 - 1843 H6 11.5950 28.2590 6.6230 HC 301 C3N 0.114711 - 1844 N1 20.6630 23.5040 13.8030 YN 302 C3N -0.489715 - 1845 C2 21.7420 23.3270 14.0260 YC 302 C3N 0.382240 - 1846 C3 23.1380 23.0310 14.1780 CT 302 C3N -0.236648 - 1847 H4 23.7060 23.3740 13.3790 HC 302 C3N 0.114711 - 1848 H5 23.5760 23.5310 15.0390 HC 302 C3N 0.114711 - 1849 H6 23.2420 21.9440 14.2860 HC 302 C3N 0.114711 - 1850 N1 21.2130 27.4440 6.1680 YN 303 C3N -0.489715 - 1851 C2 20.8030 28.2840 6.7770 YC 303 C3N 0.382240 - 1852 C3 20.1400 29.2960 7.5510 CT 303 C3N -0.236648 - 1853 H4 19.6260 28.9020 8.3620 HC 303 C3N 0.114711 - 1854 H5 20.8400 29.9950 8.0030 HC 303 C3N 0.114711 - 1855 H6 19.4540 29.8340 6.8850 HC 303 C3N 0.114711 - 1856 N1 16.4510 18.6350 3.2550 YN 304 C3N -0.489715 - 1857 C2 16.2990 19.6790 3.6210 YC 304 C3N 0.382240 - 1858 C3 15.9740 20.9710 4.1530 CT 304 C3N -0.236648 - 1859 H4 15.7850 20.9440 5.1740 HC 304 C3N 0.114711 - 1860 H5 16.7990 21.6750 4.0630 HC 304 C3N 0.114711 - 1861 H6 15.1000 21.3500 3.6090 HC 304 C3N 0.114711 - 1862 N1 7.0330 0.4580 0.3500 YN 305 C3N -0.489715 - 1863 C2 7.1660 1.4580 0.8280 YC 305 C3N 0.382240 - 1864 C3 7.2000 2.7230 1.5060 CT 305 C3N -0.236648 - 1865 H4 7.0500 2.6290 2.5290 HC 305 C3N 0.114711 - 1866 H5 8.1720 3.2050 1.4310 HC 305 C3N 0.114711 - 1867 H6 6.4300 3.3650 1.0610 HC 305 C3N 0.114711 - 1868 N1 11.2010 21.0060 2.5720 YN 306 C3N -0.489715 - 1869 C2 11.1270 19.8940 2.6290 YC 306 C3N 0.382240 - 1870 C3 11.1420 18.4700 2.8070 CT 306 C3N -0.236648 - 1871 H4 11.0160 18.1930 3.8000 HC 306 C3N 0.114711 - 1872 H5 10.3170 17.9800 2.2960 HC 306 C3N 0.114711 - 1873 H6 12.0970 18.0920 2.4200 HC 306 C3N 0.114711 - 1874 N1 1.2310 24.7810 7.2630 YN 307 C3N -0.489715 - 1875 C2 1.8290 25.7220 7.2020 YC 307 C3N 0.382240 - 1876 C3 2.4770 26.9940 7.0550 CT 307 C3N -0.236648 - 1877 H4 1.9180 27.7720 7.4550 HC 307 C3N 0.114711 - 1878 H5 3.4160 27.0450 7.6000 HC 307 C3N 0.114711 - 1879 H6 2.6570 27.1590 5.9850 HC 307 C3N 0.114711 - 1880 N1 5.8250 20.2970 8.3710 YN 308 C3N -0.489715 - 1881 C2 6.0310 21.1960 7.7410 YC 308 C3N 0.382240 - 1882 C3 6.4370 22.3460 6.9840 CT 308 C3N -0.236648 - 1883 H4 7.2720 22.1590 6.3960 HC 308 C3N 0.114711 - 1884 H5 5.6810 22.6570 6.2670 HC 308 C3N 0.114711 - 1885 H6 6.6370 23.1610 7.6910 HC 308 C3N 0.114711 - 1886 N1 0.3860 24.6420 5.2380 YN 309 C3N -0.489715 - 1887 C2 1.1770 25.1250 4.6150 YC 309 C3N 0.382240 - 1888 C3 2.2320 25.6060 3.7690 CT 309 C3N -0.236648 - 1889 H4 2.1390 25.2710 2.7900 HC 309 C3N 0.114711 - 1890 H5 2.2230 26.6890 3.6730 HC 309 C3N 0.114711 - 1891 H6 3.1860 25.2780 4.1990 HC 309 C3N 0.114711 - 1892 N1 0.9360 4.9940 25.5790 YN 310 C3N -0.489715 - 1893 C2 1.7480 4.3560 25.1570 YC 310 C3N 0.382240 - 1894 C3 2.6830 3.4490 24.5540 CT 310 C3N -0.236648 - 1895 H4 2.5230 3.3340 23.5340 HC 310 C3N 0.114711 - 1896 H5 3.7070 3.8100 24.6150 HC 310 C3N 0.114711 - 1897 H6 2.5960 2.4840 25.0680 HC 310 C3N 0.114711 - 1898 N1 14.9230 4.3980 23.0800 YN 311 C3N -0.489715 - 1899 C2 14.2260 3.5870 23.4030 YC 311 C3N 0.382240 - 1900 C3 13.4550 2.4590 23.8410 CT 311 C3N -0.236648 - 1901 H4 13.7530 2.1120 24.7730 HC 311 C3N 0.114711 - 1902 H5 12.4050 2.7050 23.9810 HC 311 C3N 0.114711 - 1903 H6 13.5550 1.6690 23.0860 HC 311 C3N 0.114711 - 1904 N1 23.4570 0.0070 0.7590 YN 312 C3N -0.489715 - 1905 C2 24.0170 0.5640 1.5480 YC 312 C3N 0.382240 - 1906 C3 24.7130 1.1610 2.6530 CT 312 C3N -0.236648 - 1907 H4 25.4710 0.5520 3.0190 HC 312 C3N 0.114711 - 1908 H5 25.2310 2.0740 2.3700 HC 312 C3N 0.114711 - 1909 H6 23.9780 1.3760 3.4380 HC 312 C3N 0.114711 - 1910 N1 19.2140 20.2760 24.9920 YN 313 C3N -0.489715 - 1911 C2 20.0380 19.6650 25.4310 YC 313 C3N 0.382240 - 1912 C3 21.1930 18.9580 25.9060 CT 313 C3N -0.236648 - 1913 H4 21.9310 19.5960 26.2610 HC 313 C3N 0.114711 - 1914 H5 20.9670 18.3250 26.7610 HC 313 C3N 0.114711 - 1915 H6 21.5770 18.3460 25.0810 HC 313 C3N 0.114711 - 1916 N1 17.2550 6.1990 23.5950 YN 314 C3N -0.489715 - 1917 C2 17.5010 6.9170 24.4140 YC 314 C3N 0.382240 - 1918 C3 17.8790 7.7210 25.5400 CT 314 C3N -0.236648 - 1919 H4 18.8920 7.6490 25.7570 HC 314 C3N 0.114711 - 1920 H5 17.7290 8.7830 25.3590 HC 314 C3N 0.114711 - 1921 H6 17.2780 7.4020 26.4010 HC 314 C3N 0.114711 - 1922 N1 28.6890 22.9250 17.3990 YN 315 C3N -0.489715 - 1923 C2 27.8520 23.5280 16.9720 YC 315 C3N 0.382240 - 1924 C3 26.8830 24.3950 16.3640 CT 315 C3N -0.236648 - 1925 H4 27.0380 24.5090 15.3440 HC 315 C3N 0.114711 - 1926 H5 25.8740 23.9960 16.4290 HC 315 C3N 0.114711 - 1927 H6 26.9330 25.3660 16.8720 HC 315 C3N 0.114711 - 1928 N1 9.2380 22.1930 5.3990 YN 316 C3N -0.489715 - 1929 C2 9.5110 23.1290 5.9420 YC 316 C3N 0.382240 - 1930 C3 9.7150 24.3460 6.6740 CT 316 C3N -0.236648 - 1931 H4 9.3330 24.2980 7.6390 HC 316 C3N 0.114711 - 1932 H5 10.7700 24.5660 6.8260 HC 316 C3N 0.114711 - 1933 H6 9.2420 25.1610 6.1130 HC 316 C3N 0.114711 - 1934 N1 13.3870 19.3340 7.4330 YN 317 C3N -0.489715 - 1935 C2 12.7530 20.0290 6.8320 YC 317 C3N 0.382240 - 1936 C3 12.0680 20.9890 6.0150 CT 317 C3N -0.236648 - 1937 H4 12.4110 20.9930 5.0340 HC 317 C3N 0.114711 - 1938 H5 11.0080 20.7660 5.9160 HC 317 C3N 0.114711 - 1939 H6 12.1990 21.9770 6.4720 HC 317 C3N 0.114711 - 1940 N1 22.9140 22.0230 20.1510 YN 318 C3N -0.489715 - 1941 C2 23.3850 22.2750 19.1700 YC 318 C3N 0.382240 - 1942 C3 23.8570 22.6600 17.8710 CT 318 C3N -0.236648 - 1943 H4 23.7140 23.6710 17.6800 HC 318 C3N 0.114711 - 1944 H5 24.9310 22.5270 17.7650 HC 318 C3N 0.114711 - 1945 H6 23.3310 22.0500 17.1260 HC 318 C3N 0.114711 - 1946 N1 27.6270 6.0240 16.2310 YN 319 C3N -0.489715 - 1947 C2 26.9910 6.9330 16.1030 YC 319 C3N 0.382240 - 1948 C3 26.1020 8.0590 16.0640 CT 319 C3N -0.236648 - 1949 H4 26.1080 8.6010 16.9500 HC 319 C3N 0.114711 - 1950 H5 26.3930 8.7900 15.3130 HC 319 C3N 0.114711 - 1951 H6 25.0940 7.6850 15.8480 HC 319 C3N 0.114711 - 1952 N1 29.9580 12.0390 26.5440 YN 320 C3N -0.489715 - 1953 C2 29.0870 12.7280 26.4300 YC 320 C3N 0.382240 - 1954 C3 28.0410 13.6740 26.1640 CT 320 C3N -0.236648 - 1955 H4 27.7020 13.6260 25.1840 HC 320 C3N 0.114711 - 1956 H5 27.1490 13.4810 26.7560 HC 320 C3N 0.114711 - 1957 H6 28.4270 14.6760 26.3890 HC 320 C3N 0.114711 - 1958 N1 24.9050 21.3890 29.9380 YN 321 C3N -0.489715 - 1959 C2 24.5260 20.5870 29.2600 YC 321 C3N 0.382240 - 1960 C3 24.1480 19.5990 28.2900 CT 321 C3N -0.236648 - 1961 H4 24.9430 18.9920 28.0120 HC 321 C3N 0.114711 - 1962 H5 23.4120 18.9000 28.6780 HC 321 C3N 0.114711 - 1963 H6 23.7390 20.1230 27.4170 HC 321 C3N 0.114711 - 1964 N1 9.9940 21.7320 25.0850 YN 322 C3N -0.489715 - 1965 C2 9.4860 21.2850 24.1970 YC 322 C3N 0.382240 - 1966 C3 8.7570 20.6230 23.1520 CT 322 C3N -0.236648 - 1967 H4 7.7300 20.6720 23.2940 HC 322 C3N 0.114711 - 1968 H5 8.9070 21.0930 22.1830 HC 322 C3N 0.114711 - 1969 H6 9.0920 19.5790 23.1160 HC 322 C3N 0.114711 - 1970 N1 5.9820 25.0100 24.7080 YN 323 C3N -0.489715 - 1971 C2 7.0400 25.0270 25.0620 YC 323 C3N 0.382240 - 1972 C3 8.3960 25.2000 25.5010 CT 323 C3N -0.236648 - 1973 H4 8.4750 25.8700 26.2900 HC 323 C3N 0.114711 - 1974 H5 8.8220 24.2820 25.8990 HC 323 C3N 0.114711 - 1975 H6 8.9870 25.5440 24.6430 HC 323 C3N 0.114711 - 1976 N1 15.0740 18.2420 26.9820 YN 324 C3N -0.489715 - 1977 C2 15.5420 19.1560 26.5430 YC 324 C3N 0.382240 - 1978 C3 16.2770 20.2720 26.0190 CT 324 C3N -0.236648 - 1979 H4 17.0050 19.9830 25.3380 HC 324 C3N 0.114711 - 1980 H5 15.6470 20.9520 25.4500 HC 324 C3N 0.114711 - 1981 H6 16.7300 20.8040 26.8650 HC 324 C3N 0.114711 - 1982 N1 24.1810 30.0000 3.7140 YN 325 C3N -0.489715 - 1983 C2 23.1260 29.6640 3.8620 YC 325 C3N 0.382240 - 1984 C3 21.7290 29.3720 4.0110 CT 325 C3N -0.236648 - 1985 H4 21.1840 29.5930 3.1550 HC 325 C3N 0.114711 - 1986 H5 21.5430 28.3120 4.1690 HC 325 C3N 0.114711 - 1987 H6 21.3540 29.9470 4.8660 HC 325 C3N 0.114711 - 1988 N1 11.5720 9.7770 19.1440 YN 326 C3N -0.489715 - 1989 C2 10.5020 9.6140 19.4160 YC 326 C3N 0.382240 - 1990 C3 9.1330 9.2760 19.6840 CT 326 C3N -0.236648 - 1991 H4 9.0310 8.3260 20.0890 HC 326 C3N 0.114711 - 1992 H5 8.6860 9.9250 20.4340 HC 326 C3N 0.114711 - 1993 H6 8.5750 9.3560 18.7430 HC 326 C3N 0.114711 - 1994 N1 25.4000 26.4330 21.5120 YN 327 C3N -0.489715 - 1995 C2 25.5020 25.6290 20.7450 YC 327 C3N 0.382240 - 1996 C3 25.5110 24.6560 19.6900 CT 327 C3N -0.236648 - 1997 H4 25.5430 25.0920 18.7480 HC 327 C3N 0.114711 - 1998 H5 26.4000 24.0290 19.7130 HC 327 C3N 0.114711 - 1999 H6 24.6140 24.0340 19.7960 HC 327 C3N 0.114711 - 2000 N1 0.0040 6.8690 9.9660 YN 328 C3N -0.489715 - 2001 C2 1.0340 6.7260 9.5590 YC 328 C3N 0.382240 - 2002 C3 2.3050 6.4160 8.9710 CT 328 C3N -0.236648 - 2003 H4 2.2420 6.2640 7.9450 HC 328 C3N 0.114711 - 2004 H5 3.0160 7.2330 9.0660 HC 328 C3N 0.114711 - 2005 H6 2.6980 5.5210 9.4690 HC 328 C3N 0.114711 - 2006 N1 6.4870 25.6540 27.3810 YN 329 C3N -0.489715 - 2007 C2 7.1720 25.1900 28.1300 YC 329 C3N 0.382240 - 2008 C3 8.1320 24.7230 29.0890 CT 329 C3N -0.236648 - 2009 H4 8.2320 25.3670 29.8970 HC 329 C3N 0.114711 - 2010 H5 7.8370 23.7810 29.5450 HC 329 C3N 0.114711 - 2011 H6 9.0930 24.6010 28.5720 HC 329 C3N 0.114711 - 2012 N1 22.8870 8.8650 5.8590 YN 330 C3N -0.489715 - 2013 C2 23.3740 7.8610 5.8860 YC 330 C3N 0.382240 - 2014 C3 24.1290 6.6400 5.8790 CT 330 C3N -0.236648 - 2015 H4 24.9790 6.6960 6.4720 HC 330 C3N 0.114711 - 2016 H5 23.5720 5.8080 6.3040 HC 330 C3N 0.114711 - 2017 H6 24.3980 6.4160 4.8400 HC 330 C3N 0.114711 - 2018 N1 13.1850 17.8340 25.1300 YN 331 C3N -0.489715 - 2019 C2 13.2680 17.9310 24.0210 YC 331 C3N 0.382240 - 2020 C3 13.4980 17.9700 22.6050 CT 331 C3N -0.236648 - 2021 H4 13.5740 17.0210 22.1890 HC 331 C3N 0.114711 - 2022 H5 12.6710 18.4230 22.0640 HC 331 C3N 0.114711 - 2023 H6 14.4180 18.5420 22.4280 HC 331 C3N 0.114711 - 2024 N1 9.9340 4.7970 14.9400 YN 332 C3N -0.489715 - 2025 C2 10.5880 5.2060 14.1330 YC 332 C3N 0.382240 - 2026 C3 11.4040 5.6010 13.0200 CT 332 C3N -0.236648 - 2027 H4 10.8980 5.5390 12.1150 HC 332 C3N 0.114711 - 2028 H5 11.7040 6.6440 13.0770 HC 332 C3N 0.114711 - 2029 H6 12.2930 4.9580 13.0090 HC 332 C3N 0.114711 - 2030 N1 6.9470 22.0070 21.6900 YN 333 C3N -0.489715 - 2031 C2 5.9200 21.9160 22.1200 YC 333 C3N 0.382240 - 2032 C3 4.6300 21.6520 22.6910 CT 333 C3N -0.236648 - 2033 H4 4.6940 21.1820 23.6150 HC 333 C3N 0.114711 - 2034 H5 4.0770 22.5640 22.9030 HC 333 C3N 0.114711 - 2035 H6 4.0680 21.0320 21.9820 HC 333 C3N 0.114711 - 2036 N1 21.2080 15.3400 25.3460 YN 334 C3N -0.489715 - 2037 C2 20.3760 15.7960 25.9340 YC 334 C3N 0.382240 - 2038 C3 19.3120 16.2590 26.7780 CT 334 C3N -0.236648 - 2039 H4 19.5800 16.2770 27.7810 HC 334 C3N 0.114711 - 2040 H5 19.0350 17.2890 26.5670 HC 334 C3N 0.114711 - 2041 H6 18.4470 15.6020 26.6220 HC 334 C3N 0.114711 - 2042 N1 2.7590 11.1880 5.0350 YN 335 C3N -0.489715 - 2043 C2 1.8840 10.8640 5.6480 YC 335 C3N 0.382240 - 2044 C3 0.6710 10.5160 6.3320 CT 335 C3N -0.236648 - 2045 H4 0.0000 10.0140 5.7200 HC 335 C3N 0.114711 - 2046 H5 0.8430 9.8210 7.1510 HC 335 C3N 0.114711 - 2047 H6 0.2240 11.4410 6.7170 HC 335 C3N 0.114711 - 2048 N1 26.9920 3.7210 1.7080 YN 336 C3N -0.489715 - 2049 C2 27.7540 3.6180 2.5180 YC 336 C3N 0.382240 - 2050 C3 28.6830 3.6180 3.6120 CT 336 C3N -0.236648 - 2051 H4 28.2140 3.7340 4.5310 HC 336 C3N 0.114711 - 2052 H5 29.2080 2.6700 3.7080 HC 336 C3N 0.114711 - 2053 H6 29.4040 4.4270 3.4420 HC 336 C3N 0.114711 - 2054 N1 7.9430 5.6590 14.5720 YN 337 C3N -0.489715 - 2055 C2 6.9740 6.0390 14.1680 YC 337 C3N 0.382240 - 2056 C3 5.8070 6.6420 13.5900 CT 337 C3N -0.236648 - 2057 H4 5.9130 6.8180 12.5730 HC 337 C3N 0.114711 - 2058 H5 4.9340 5.9960 13.6510 HC 337 C3N 0.114711 - 2059 H6 5.6130 7.5810 14.1250 HC 337 C3N 0.114711 - 2060 N1 2.3170 12.2040 18.0720 YN 338 C3N -0.489715 - 2061 C2 3.1330 11.4580 17.9170 YC 338 C3N 0.382240 - 2062 C3 4.0820 10.3940 17.7560 CT 338 C3N -0.236648 - 2063 H4 3.7420 9.6530 17.1120 HC 338 C3N 0.114711 - 2064 H5 5.0070 10.7300 17.2950 HC 338 C3N 0.114711 - 2065 H6 4.2910 9.9750 18.7480 HC 338 C3N 0.114711 - 2066 N1 19.9810 6.0110 10.2150 YN 339 C3N -0.489715 - 2067 C2 20.3510 5.8150 11.2510 YC 339 C3N 0.382240 - 2068 C3 20.7050 5.6410 12.6300 CT 339 C3N -0.236648 - 2069 H4 19.9350 5.2220 13.1880 HC 339 C3N 0.114711 - 2070 H5 21.5280 4.9420 12.7610 HC 339 C3N 0.114711 - 2071 H6 20.9820 6.6230 13.0340 HC 339 C3N 0.114711 - 2072 N1 24.0850 7.5240 18.3070 YN 340 C3N -0.489715 - 2073 C2 24.0060 8.5320 17.8330 YC 340 C3N 0.382240 - 2074 C3 24.0300 9.7920 17.1460 CT 340 C3N -0.236648 - 2075 H4 24.0610 9.6810 16.1140 HC 340 C3N 0.114711 - 2076 H5 23.1260 10.3730 17.3160 HC 340 C3N 0.114711 - 2077 H6 24.9050 10.3520 17.4990 HC 340 C3N 0.114711 - 2078 N1 3.1180 22.8700 3.1140 YN 341 C3N -0.489715 - 2079 C2 2.4330 23.1440 2.2760 YC 341 C3N 0.382240 - 2080 C3 1.5540 23.6360 1.2540 CT 341 C3N -0.236648 - 2081 H4 1.9460 24.4580 0.7550 HC 341 C3N 0.114711 - 2082 H5 1.3900 22.9080 0.4630 HC 341 C3N 0.114711 - 2083 H6 0.5980 23.8930 1.7270 HC 341 C3N 0.114711 - 2084 N1 26.4850 21.8100 6.8430 YN 342 C3N -0.489715 - 2085 C2 27.4450 22.2790 6.5190 YC 342 C3N 0.382240 - 2086 C3 28.6040 23.0150 6.1020 CT 342 C3N -0.236648 - 2087 H4 28.8220 23.8070 6.7370 HC 342 C3N 0.114711 - 2088 H5 29.5080 22.4100 6.1240 HC 342 C3N 0.114711 - 2089 H6 28.4240 23.3780 5.0820 HC 342 C3N 0.114711 - 2090 N1 11.8540 7.8340 28.6000 YN 343 C3N -0.489715 - 2091 C2 11.3350 7.2470 27.8050 YC 343 C3N 0.382240 - 2092 C3 10.5590 6.4660 26.8840 CT 343 C3N -0.236648 - 2093 H4 9.5860 6.8180 26.7880 HC 343 C3N 0.114711 - 2094 H5 10.9500 6.5120 25.8710 HC 343 C3N 0.114711 - 2095 H6 10.5600 5.4280 27.2370 HC 343 C3N 0.114711 - 2096 N1 26.5890 10.6560 28.8560 YN 344 C3N -0.489715 - 2097 C2 26.1970 10.8930 27.8380 YC 344 C3N 0.382240 - 2098 C3 25.5660 11.2450 26.5970 CT 344 C3N -0.236648 - 2099 H4 25.2270 12.2260 26.5880 HC 344 C3N 0.114711 - 2100 H5 26.2540 11.2020 25.7570 HC 344 C3N 0.114711 - 2101 H6 24.7340 10.5480 26.4330 HC 344 C3N 0.114711 - 2102 N1 27.1280 15.7380 24.9660 YN 345 C3N -0.489715 - 2103 C2 27.8750 16.2720 24.3320 YC 345 C3N 0.382240 - 2104 C3 28.8800 16.8210 23.4670 CT 345 C3N -0.236648 - 2105 H4 28.7800 16.4980 22.4850 HC 345 C3N 0.114711 - 2106 H5 28.8120 17.9040 23.3900 HC 345 C3N 0.114711 - 2107 H6 29.8620 16.5370 23.8670 HC 345 C3N 0.114711 - 2108 N1 17.5310 25.1960 5.3400 YN 346 C3N -0.489715 - 2109 C2 16.7950 25.6580 4.6390 YC 346 C3N 0.382240 - 2110 C3 15.9690 26.3100 3.6640 CT 346 C3N -0.236648 - 2111 H4 16.2320 26.0620 2.6900 HC 346 C3N 0.114711 - 2112 H5 14.9270 26.0060 3.7340 HC 346 C3N 0.114711 - 2113 H6 16.0520 27.3930 3.8210 HC 346 C3N 0.114711 - 2114 N1 11.7670 0.0300 24.2020 YN 347 C3N -0.489715 - 2115 C2 11.1180 0.4460 25.0090 YC 347 C3N 0.382240 - 2116 C3 10.4100 1.0210 26.1180 CT 347 C3N -0.236648 - 2117 H4 10.6850 2.0070 26.2960 HC 347 C3N 0.114711 - 2118 H5 9.3390 1.0800 25.9390 HC 347 C3N 0.114711 - 2119 H6 10.6060 0.4010 27.0010 HC 347 C3N 0.114711 - 2120 N1 8.2540 13.3040 29.8300 YN 348 C3N -0.489715 - 2121 C2 7.3780 12.9470 29.2360 YC 348 C3N 0.382240 - 2122 C3 6.3530 12.4180 28.3820 CT 348 C3N -0.236648 - 2123 H4 6.4170 11.3870 28.2760 HC 348 C3N 0.114711 - 2124 H5 5.3560 12.5730 28.7880 HC 348 C3N 0.114711 - 2125 H6 6.4390 12.9120 27.4060 HC 348 C3N 0.114711 - 2126 N1 1.7500 0.0350 8.3920 YN 349 C3N -0.489715 - 2127 C2 2.6970 0.3470 7.8890 YC 349 C3N 0.382240 - 2128 C3 3.9200 0.6070 7.1850 CT 349 C3N -0.236648 - 2129 H4 3.8450 0.3980 6.1700 HC 349 C3N 0.114711 - 2130 H5 4.1970 1.6580 7.2120 HC 349 C3N 0.114711 - 2131 H6 4.7100 0.0010 7.6460 HC 349 C3N 0.114711 - 2132 N1 24.7460 21.6550 9.0970 YN 350 C3N -0.489715 - 2133 C2 25.7910 21.4350 9.4240 YC 350 C3N 0.382240 - 2134 C3 27.1690 21.2930 9.7990 CT 350 C3N -0.236648 - 2135 H4 27.4850 22.0470 10.4410 HC 350 C3N 0.114711 - 2136 H5 27.3520 20.3820 10.3630 HC 350 C3N 0.114711 - 2137 H6 27.7700 21.2910 8.8820 HC 350 C3N 0.114711 - 2138 N1 24.8320 15.0250 9.8420 YN 351 C3N -0.489715 - 2139 C2 25.2630 15.7670 9.1270 YC 351 C3N 0.382240 - 2140 C3 25.9070 16.6090 8.1600 CT 351 C3N -0.236648 - 2141 H4 25.8840 16.2050 7.2030 HC 351 C3N 0.114711 - 2142 H5 25.4070 17.5680 8.0470 HC 351 C3N 0.114711 - 2143 H6 26.9430 16.7660 8.4870 HC 351 C3N 0.114711 - 2144 N1 8.3600 5.6660 7.7610 YN 352 C3N -0.489715 - 2145 C2 8.8120 5.7840 8.7750 YC 352 C3N 0.382240 - 2146 C3 9.2950 5.8310 10.1260 CT 352 C3N -0.236648 - 2147 H4 9.5730 4.8960 10.4810 HC 352 C3N 0.114711 - 2148 H5 10.2030 6.4220 10.2200 HC 352 C3N 0.114711 - 2149 H6 8.5040 6.2610 10.7520 HC 352 C3N 0.114711 - 2150 N1 12.3270 29.6460 11.3580 YN 353 C3N -0.489715 - 2151 C2 12.9420 29.5310 10.4340 YC 353 C3N 0.382240 - 2152 C3 13.6340 29.2780 9.2020 CT 353 C3N -0.236648 - 2153 H4 13.0150 29.3730 8.3730 HC 353 C3N 0.114711 - 2154 H5 14.4260 30.0000 9.0170 HC 353 C3N 0.114711 - 2155 H6 14.0560 28.2670 9.2540 HC 353 C3N 0.114711 - 2156 N1 10.2150 30.0000 11.8610 YN 354 C3N -0.489715 - 2157 C2 9.2410 29.7300 12.3360 YC 354 C3N 0.382240 - 2158 C3 8.0580 29.2580 12.9970 CT 354 C3N -0.236648 - 2159 H4 8.2190 29.0580 14.0030 HC 354 C3N 0.114711 - 2160 H5 7.2640 30.0010 13.0050 HC 354 C3N 0.114711 - 2161 H6 7.7170 28.3550 12.4750 HC 354 C3N 0.114711 - 2162 N1 4.5900 4.9680 16.3950 YN 355 C3N -0.489715 - 2163 C2 3.9110 4.1890 16.8180 YC 355 C3N 0.382240 - 2164 C3 3.1650 3.1150 17.4080 CT 355 C3N -0.236648 - 2165 H4 3.4150 2.9570 18.4030 HC 355 C3N 0.114711 - 2166 H5 2.0980 3.3220 17.4400 HC 355 C3N 0.114711 - 2167 H6 3.3510 2.2100 16.8160 HC 355 C3N 0.114711 - 2168 N1 5.9300 13.3660 4.4010 YN 356 C3N -0.489715 - 2169 C2 6.5430 12.8810 3.6040 YC 356 C3N 0.382240 - 2170 C3 7.2020 12.2340 2.5060 CT 356 C3N -0.236648 - 2171 H4 6.9730 12.6720 1.5920 HC 356 C3N 0.114711 - 2172 H5 8.2840 12.3150 2.5670 HC 356 C3N 0.114711 - 2173 H6 6.9070 11.1770 2.5110 HC 356 C3N 0.114711 - 2174 N1 13.4910 10.2910 6.4250 YN 357 C3N -0.489715 - 2175 C2 12.7360 11.0190 6.8070 YC 357 C3N 0.382240 - 2176 C3 11.7270 11.8500 7.4000 CT 357 C3N -0.236648 - 2177 H4 11.8550 11.9600 8.4250 HC 357 C3N 0.114711 - 2178 H5 11.7580 12.8700 7.0260 HC 357 C3N 0.114711 - 2179 H6 10.7500 11.4020 7.1800 HC 357 C3N 0.114711 - 2180 N1 16.1080 27.0750 19.6270 YN 358 C3N -0.489715 - 2181 C2 17.2130 27.0780 19.4690 YC 358 C3N 0.382240 - 2182 C3 18.6260 26.9310 19.2620 CT 358 C3N -0.236648 - 2183 H4 18.8470 26.3660 18.4190 HC 358 C3N 0.114711 - 2184 H5 19.1170 27.8820 19.0690 HC 358 C3N 0.114711 - 2185 H6 19.0520 26.4670 20.1600 HC 358 C3N 0.114711 - 2186 N1 13.1460 26.3240 8.7630 YN 359 C3N -0.489715 - 2187 C2 12.0600 26.5680 8.8470 YC 359 C3N 0.382240 - 2188 C3 10.6900 26.9950 8.8570 CT 359 C3N -0.236648 - 2189 H4 10.2820 27.0430 7.9040 HC 359 C3N 0.114711 - 2190 H5 10.0430 26.2940 9.3790 HC 359 C3N 0.114711 - 2191 H6 10.6460 27.9770 9.3450 HC 359 C3N 0.114711 - 2192 N1 23.7960 10.0640 19.3910 YN 360 C3N -0.489715 - 2193 C2 23.0400 9.4470 19.9330 YC 360 C3N 0.382240 - 2194 C3 21.9630 8.7330 20.5560 CT 360 C3N -0.236648 - 2195 H4 21.3060 8.3230 19.8650 HC 360 C3N 0.114711 - 2196 H5 22.3100 7.8730 21.1240 HC 360 C3N 0.114711 - 2197 H6 21.4370 9.4290 21.2210 HC 360 C3N 0.114711 - 2198 N1 15.2180 11.8550 3.4050 YN 361 C3N -0.489715 - 2199 C2 15.5150 12.3580 2.4540 YC 361 C3N 0.382240 - 2200 C3 15.8300 12.8890 1.1580 CT 361 C3N -0.236648 - 2201 H4 14.9930 12.9780 0.5510 HC 361 C3N 0.114711 - 2202 H5 16.2190 13.9040 1.2110 HC 361 C3N 0.114711 - 2203 H6 16.5740 12.2290 0.6950 HC 361 C3N 0.114711 - 2204 N1 24.0220 26.0900 7.9430 YN 362 C3N -0.489715 - 2205 C2 24.9670 25.5350 7.7280 YC 362 C3N 0.382240 - 2206 C3 26.1060 24.6950 7.4870 CT 362 C3N -0.236648 - 2207 H4 25.9000 23.9300 6.8160 HC 362 C3N 0.114711 - 2208 H5 26.9260 25.2350 7.0200 HC 362 C3N 0.114711 - 2209 H6 26.4310 24.2850 8.4510 HC 362 C3N 0.114711 - 2210 N1 16.4160 10.3420 8.4360 YN 363 C3N -0.489715 - 2211 C2 15.5310 9.8630 8.9210 YC 363 C3N 0.382240 - 2212 C3 14.3130 9.2960 9.4260 CT 363 C3N -0.236648 - 2213 H4 13.8530 8.6690 8.7380 HC 363 C3N 0.114711 - 2214 H5 14.4820 8.6550 10.2870 HC 363 C3N 0.114711 - 2215 H6 13.6460 10.1220 9.7020 HC 363 C3N 0.114711 - 2216 N1 13.0090 0.0390 16.3200 YN 364 C3N -0.489715 - 2217 C2 12.0080 0.3780 16.6790 YC 364 C3N 0.382240 - 2218 C3 10.7090 0.6800 17.2090 CT 364 C3N -0.236648 - 2219 H4 10.6650 0.5660 18.2400 HC 364 C3N 0.114711 - 2220 H5 10.4300 1.7190 17.0530 HC 364 C3N 0.114711 - 2221 H6 9.9820 0.0210 16.7170 HC 364 C3N 0.114711 - 2222 N1 6.4020 18.3700 2.5990 YN 365 C3N -0.489715 - 2223 C2 6.9020 17.8720 1.7330 YC 365 C3N 0.382240 - 2224 C3 7.4600 17.1110 0.6520 CT 365 C3N -0.236648 - 2225 H4 6.7320 16.7340 0.0150 HC 365 C3N 0.114711 - 2226 H5 8.0850 17.7170 0.0000 HC 365 C3N 0.114711 - 2227 H6 8.0530 16.2960 1.0850 HC 365 C3N 0.114711 - 2228 N1 26.4160 5.6230 14.4360 YN 366 C3N -0.489715 - 2229 C2 25.5950 5.4350 15.1680 YC 366 C3N 0.382240 - 2230 C3 24.6480 5.1680 16.2130 CT 366 C3N -0.236648 - 2231 H4 24.8010 5.7640 17.0500 HC 366 C3N 0.114711 - 2232 H5 23.6280 5.3990 15.9150 HC 366 C3N 0.114711 - 2233 H6 24.7270 4.1060 16.4770 HC 366 C3N 0.114711 - 2234 N1 23.3060 0.0000 15.2820 YN 367 C3N -0.489715 - 2235 C2 23.7190 0.8600 14.7020 YC 367 C3N 0.382240 - 2236 C3 24.3380 1.8650 13.8860 CT 367 C3N -0.236648 - 2237 H4 24.2730 1.6490 12.8720 HC 367 C3N 0.114711 - 2238 H5 23.8470 2.8310 13.9750 HC 367 C3N 0.114711 - 2239 H6 25.3870 1.9510 14.1950 HC 367 C3N 0.114711 - 2240 N1 8.2490 12.8760 25.2880 YN 368 C3N -0.489715 - 2241 C2 8.5850 13.8110 24.7790 YC 368 C3N 0.382240 - 2242 C3 8.9950 14.9400 23.9930 CT 368 C3N -0.236648 - 2243 H4 8.2830 15.2120 23.2880 HC 368 C3N 0.114711 - 2244 H5 9.1200 15.8380 24.5930 HC 368 C3N 0.114711 - 2245 H6 9.9430 14.6840 23.5040 HC 368 C3N 0.114711 - 2246 N1 8.5400 13.6180 7.1960 YN 369 C3N -0.489715 - 2247 C2 9.0940 13.2370 6.3050 YC 369 C3N 0.382240 - 2248 C3 9.6700 12.7270 5.0940 CT 369 C3N -0.236648 - 2249 H4 9.3490 13.2440 4.2530 HC 369 C3N 0.114711 - 2250 H5 10.7510 12.8420 5.0700 HC 369 C3N 0.114711 - 2251 H6 9.4070 11.6640 5.0170 HC 369 C3N 0.114711 - 2252 N1 16.5410 2.9710 21.8650 YN 370 C3N -0.489715 - 2253 C2 15.7390 2.8690 21.0940 YC 370 C3N 0.382240 - 2254 C3 14.6130 2.7140 20.2190 CT 370 C3N -0.236648 - 2255 H4 13.8300 3.3520 20.4620 HC 370 C3N 0.114711 - 2256 H5 14.8490 2.9760 19.1900 HC 370 C3N 0.114711 - 2257 H6 14.2870 1.6670 20.2710 HC 370 C3N 0.114711 - 2258 N1 27.4950 7.1500 1.2010 YN 371 C3N -0.489715 - 2259 C2 28.2650 7.1280 2.0090 YC 371 C3N 0.382240 - 2260 C3 29.1610 7.1880 3.1290 CT 371 C3N -0.236648 - 2261 H4 28.7090 6.8900 4.0150 HC 371 C3N 0.114711 - 2262 H5 29.9990 6.5040 3.0240 HC 371 C3N 0.114711 - 2263 H6 29.5290 8.2180 3.2120 HC 371 C3N 0.114711 - 2264 N1 15.4260 3.6650 12.9360 YN 372 C3N -0.489715 - 2265 C2 15.8570 3.2420 13.8750 YC 372 C3N 0.382240 - 2266 C3 16.2850 2.7470 15.1520 CT 372 C3N -0.236648 - 2267 H4 15.5830 2.1190 15.5900 HC 372 C3N 0.114711 - 2268 H5 17.1750 2.1270 15.0790 HC 372 C3N 0.114711 - 2269 H6 16.4850 3.6110 15.7990 HC 372 C3N 0.114711 - 2270 N1 23.2290 21.9410 26.0140 YN 373 C3N -0.489715 - 2271 C2 22.1720 22.1620 26.2970 YC 373 C3N 0.382240 - 2272 C3 20.8690 22.5510 26.7560 CT 373 C3N -0.236648 - 2273 H4 20.7010 23.5710 26.6580 HC 373 C3N 0.114711 - 2274 H5 20.0720 22.1000 26.1690 HC 373 C3N 0.114711 - 2275 H6 20.7760 22.2440 27.8060 HC 373 C3N 0.114711 - 2276 N1 5.3120 21.6980 18.3250 YN 374 C3N -0.489715 - 2277 C2 5.1210 22.4820 19.0960 YC 374 C3N 0.382240 - 2278 C3 4.7350 23.5020 20.0290 CT 374 C3N -0.236648 - 2279 H4 3.8680 23.2610 20.5450 HC 374 C3N 0.114711 - 2280 H5 5.4730 23.6430 20.8150 HC 374 C3N 0.114711 - 2281 H6 4.6040 24.4380 19.4700 HC 374 C3N 0.114711 - 2282 N1 23.3200 5.9200 13.5890 YN 375 C3N -0.489715 - 2283 C2 22.8460 6.6530 14.2860 YC 375 C3N 0.382240 - 2284 C3 22.1850 7.4750 15.2580 CT 375 C3N -0.236648 - 2285 H4 22.4670 7.2460 16.2300 HC 375 C3N 0.114711 - 2286 H5 22.4450 8.5260 15.1560 HC 375 C3N 0.114711 - 2287 H6 21.1030 7.3450 15.1300 HC 375 C3N 0.114711 - 2288 N1 29.1520 17.1680 25.8800 YN 376 C3N -0.489715 - 2289 C2 28.1110 17.3080 26.2570 YC 376 C3N 0.382240 - 2290 C3 26.8160 17.6260 26.7900 CT 376 C3N -0.236648 - 2291 H4 26.4400 18.5180 26.4140 HC 376 C3N 0.114711 - 2292 H5 26.0640 16.8920 26.5120 HC 376 C3N 0.114711 - 2293 H6 26.9040 17.6750 27.8820 HC 376 C3N 0.114711 - 2294 N1 2.5410 16.8250 6.6000 YN 377 C3N -0.489715 - 2295 C2 3.5560 16.3590 6.6030 YC 377 C3N 0.382240 - 2296 C3 4.7890 15.6250 6.5910 CT 377 C3N -0.236648 - 2297 H4 4.8800 15.0160 5.7540 HC 377 C3N 0.114711 - 2298 H5 5.6570 16.2770 6.5300 HC 377 C3N 0.114711 - 2299 H6 4.8350 15.0280 7.5090 HC 377 C3N 0.114711 - 2300 N1 23.2450 23.1470 2.2580 YN 378 C3N -0.489715 - 2301 C2 23.4650 23.5250 3.2860 YC 378 C3N 0.382240 - 2302 C3 23.6510 24.1250 4.5760 CT 378 C3N -0.236648 - 2303 H4 22.7540 24.2740 5.0780 HC 378 C3N 0.114711 - 2304 H5 24.2200 23.4890 5.2500 HC 378 C3N 0.114711 - 2305 H6 24.1740 25.0790 4.4330 HC 378 C3N 0.114711 - 2306 N1 12.1500 29.7540 20.4500 YN 379 C3N -0.489715 - 2307 C2 13.2540 29.5970 20.5020 YC 379 C3N 0.382240 - 2308 C3 14.6550 29.2840 20.4650 CT 379 C3N -0.236648 - 2309 H4 15.0430 29.3110 19.5020 HC 379 C3N 0.114711 - 2310 H5 15.2550 30.0110 21.0060 HC 379 C3N 0.114711 - 2311 H6 14.7890 28.2880 20.9060 HC 379 C3N 0.114711 - 2312 N1 2.0120 16.2990 28.5380 YN 380 C3N -0.489715 - 2313 C2 3.0550 16.6580 28.7120 YC 380 C3N 0.382240 - 2314 C3 4.3440 17.1840 29.0620 CT 380 C3N -0.236648 - 2315 H4 4.6410 16.9030 30.0160 HC 380 C3N 0.114711 - 2316 H5 5.1350 16.7990 28.4220 HC 380 C3N 0.114711 - 2317 H6 4.2960 18.2770 28.9790 HC 380 C3N 0.114711 - 2318 N1 24.1660 21.4010 11.7810 YN 381 C3N -0.489715 - 2319 C2 25.0870 21.0450 12.3010 YC 381 C3N 0.382240 - 2320 C3 26.2490 20.7000 13.0690 CT 381 C3N -0.236648 - 2321 H4 26.0330 20.5590 14.0750 HC 381 C3N 0.114711 - 2322 H5 26.6810 19.7500 12.7630 HC 381 C3N 0.114711 - 2323 H6 26.9870 21.5020 12.9430 HC 381 C3N 0.114711 - 2324 N1 30.0470 21.8970 27.3880 YN 382 C3N -0.489715 - 2325 C2 29.6220 20.8810 27.5670 YC 382 C3N 0.382240 - 2326 C3 29.1580 19.5700 27.9230 CT 382 C3N -0.236648 - 2327 H4 28.7600 19.5370 28.8820 HC 382 C3N 0.114711 - 2328 H5 28.3380 19.2360 27.2920 HC 382 C3N 0.114711 - 2329 H6 30.0030 18.8770 27.8330 HC 382 C3N 0.114711 - 2330 N1 14.4780 7.3510 19.0780 YN 383 C3N -0.489715 - 2331 C2 13.3770 7.2530 19.2360 YC 383 C3N 0.382240 - 2332 C3 11.9730 6.9920 19.3710 CT 383 C3N -0.236648 - 2333 H4 11.7810 6.0880 19.8450 HC 383 C3N 0.114711 - 2334 H5 11.4750 7.7240 20.0030 HC 383 C3N 0.114711 - 2335 H6 11.5290 7.0020 18.3680 HC 383 C3N 0.114711 - 2336 N1 19.8900 26.2860 28.2830 YN 384 C3N -0.489715 - 2337 C2 19.3310 26.0060 27.3570 YC 384 C3N 0.382240 - 2338 C3 18.6260 25.7910 26.1260 CT 384 C3N -0.236648 - 2339 H4 19.1670 26.1100 25.2980 HC 384 C3N 0.114711 - 2340 H5 18.4510 24.7360 25.9280 HC 384 C3N 0.114711 - 2341 H6 17.6680 26.3230 26.1880 HC 384 C3N 0.114711 - 2342 N1 16.7790 10.6940 27.2210 YN 385 C3N -0.489715 - 2343 C2 16.4340 11.2610 28.1180 YC 385 C3N 0.382240 - 2344 C3 16.1090 12.0840 29.2480 CT 385 C3N -0.236648 - 2345 H4 16.0170 13.0870 28.9960 HC 385 C3N 0.114711 - 2346 H5 15.1410 11.8360 29.6760 HC 385 C3N 0.114711 - 2347 H6 16.8950 11.9470 30.0020 HC 385 C3N 0.114711 - 2348 N1 29.8720 0.0000 6.9940 YN 386 C3N -0.489715 - 2349 C2 29.0970 0.7710 7.2180 YC 386 C3N 0.382240 - 2350 C3 28.0200 1.6520 7.5720 CT 386 C3N -0.236648 - 2351 H4 27.8000 1.6220 8.5860 HC 386 C3N 0.114711 - 2352 H5 28.2630 2.6960 7.3910 HC 386 C3N 0.114711 - 2353 H6 27.1420 1.3660 6.9790 HC 386 C3N 0.114711 - 2354 N1 18.0520 6.0710 8.0560 YN 387 C3N -0.489715 - 2355 C2 17.3900 5.2810 7.6270 YC 387 C3N 0.382240 - 2356 C3 16.4570 4.3790 7.0150 CT 387 C3N -0.236648 - 2357 H4 16.3560 4.5440 5.9950 HC 387 C3N 0.114711 - 2358 H5 16.7830 3.3430 7.0770 HC 387 C3N 0.114711 - 2359 H6 15.4910 4.4970 7.5220 HC 387 C3N 0.114711 - 2360 N1 23.0680 17.1750 10.1860 YN 388 C3N -0.489715 - 2361 C2 22.2260 17.7620 10.6250 YC 388 C3N 0.382240 - 2362 C3 21.1990 18.6360 11.1160 CT 388 C3N -0.236648 - 2363 H4 20.7040 19.1360 10.3520 HC 388 C3N 0.114711 - 2364 H5 20.4060 18.0970 11.6270 HC 388 C3N 0.114711 - 2365 H6 21.6670 19.3510 11.8040 HC 388 C3N 0.114711 - 2366 N1 4.2980 5.3210 22.5700 YN 389 C3N -0.489715 - 2367 C2 5.0550 4.5480 22.2950 YC 389 C3N 0.382240 - 2368 C3 6.1130 3.6670 21.8890 CT 389 C3N -0.236648 - 2369 H4 7.0310 3.9380 22.2900 HC 389 C3N 0.114711 - 2370 H5 5.9650 2.6510 22.2460 HC 389 C3N 0.114711 - 2371 H6 6.1550 3.6740 20.7920 HC 389 C3N 0.114711 - 2372 N1 3.9550 3.9460 14.2980 YN 390 C3N -0.489715 - 2373 C2 2.9900 4.3240 14.7130 YC 390 C3N 0.382240 - 2374 C3 1.8180 4.9460 15.2590 CT 390 C3N -0.236648 - 2375 H4 1.5310 5.7900 14.7260 HC 390 C3N 0.114711 - 2376 H5 0.9450 4.3000 15.2070 HC 390 C3N 0.114711 - 2377 H6 2.0290 5.2050 16.3040 HC 390 C3N 0.114711 - 2378 N1 28.1500 9.9310 10.2720 YN 391 C3N -0.489715 - 2379 C2 28.4090 10.2310 11.3150 YC 391 C3N 0.382240 - 2380 C3 28.7830 10.7520 12.5990 CT 391 C3N -0.236648 - 2381 H4 28.3120 11.6520 12.8160 HC 391 C3N 0.114711 - 2382 H5 28.4800 10.1000 13.4140 HC 391 C3N 0.114711 - 2383 H6 29.8730 10.8760 12.6080 HC 391 C3N 0.114711 - 2384 N1 6.1120 19.1510 12.0370 YN 392 C3N -0.489715 - 2385 C2 6.9900 18.8530 12.6590 YC 392 C3N 0.382240 - 2386 C3 8.1380 18.6190 13.4880 CT 392 C3N -0.236648 - 2387 H4 8.0400 19.0420 14.4310 HC 392 C3N 0.114711 - 2388 H5 8.2900 17.5620 13.6940 HC 392 C3N 0.114711 - 2389 H6 9.0160 19.0270 12.9720 HC 392 C3N 0.114711 - 2390 N1 22.4620 6.4150 11.4160 YN 393 C3N -0.489715 - 2391 C2 22.2630 7.4300 10.9980 YC 393 C3N 0.382240 - 2392 C3 22.1570 8.7550 10.4560 CT 393 C3N -0.236648 - 2393 H4 22.7040 8.8710 9.5810 HC 393 C3N 0.114711 - 2394 H5 21.1410 9.0000 10.1580 HC 393 C3N 0.114711 - 2395 H6 22.5010 9.4610 11.2220 HC 393 C3N 0.114711 - 2396 N1 4.3200 14.3680 13.2440 YN 394 C3N -0.489715 - 2397 C2 3.7480 13.4670 12.9150 YC 394 C3N 0.382240 - 2398 C3 2.9350 12.4010 12.4030 CT 394 C3N -0.236648 - 2399 H4 2.9470 12.3560 11.3650 HC 394 C3N 0.114711 - 2400 H5 3.2950 11.4220 12.7080 HC 394 C3N 0.114711 - 2401 H6 1.9110 12.5520 12.7690 HC 394 C3N 0.114711 - 2402 N1 7.0120 27.9530 5.7340 YN 395 C3N -0.489715 - 2403 C2 6.6390 26.9090 5.8680 YC 395 C3N 0.382240 - 2404 C3 6.2940 25.5370 6.1070 CT 395 C3N -0.236648 - 2405 H4 6.4000 25.2680 7.1040 HC 395 C3N 0.114711 - 2406 H5 5.2470 25.3310 5.8950 HC 395 C3N 0.114711 - 2407 H6 6.9320 24.9130 5.4700 HC 395 C3N 0.114711 - 2408 N1 3.2740 6.7960 26.8070 YN 396 C3N -0.489715 - 2409 C2 2.2860 7.2970 26.9490 YC 396 C3N 0.382240 - 2410 C3 1.0070 7.9470 26.9790 CT 396 C3N -0.236648 - 2411 H4 0.2920 7.4430 26.4190 HC 396 C3N 0.114711 - 2412 H5 0.5800 7.9720 27.9790 HC 396 C3N 0.114711 - 2413 H6 1.1390 8.9690 26.6050 HC 396 C3N 0.114711 - 2414 N1 4.9420 24.2980 26.5320 YN 397 C3N -0.489715 - 2415 C2 5.5770 23.4430 26.1960 YC 397 C3N 0.382240 - 2416 C3 6.5050 22.4040 25.8490 CT 397 C3N -0.236648 - 2417 H4 6.9150 21.9430 26.6850 HC 397 C3N 0.114711 - 2418 H5 6.0290 21.5870 25.3120 HC 397 C3N 0.114711 - 2419 H6 7.2930 22.8490 25.2290 HC 397 C3N 0.114711 - 2420 N1 0.5110 5.2860 29.0800 YN 398 C3N -0.489715 - 2421 C2 1.1820 4.5050 28.6490 YC 398 C3N 0.382240 - 2422 C3 2.1170 3.5000 28.2290 CT 398 C3N -0.236648 - 2423 H4 2.1450 2.6890 28.8770 HC 398 C3N 0.114711 - 2424 H5 1.8480 3.0580 27.2730 HC 398 C3N 0.114711 - 2425 H6 3.1060 3.9690 28.1570 HC 398 C3N 0.114711 - 2426 N1 8.0590 24.7920 11.6420 YN 399 C3N -0.489715 - 2427 C2 7.3400 24.8290 12.4950 YC 399 C3N 0.382240 - 2428 C3 6.4410 24.7270 13.6090 CT 399 C3N -0.236648 - 2429 H4 6.8900 24.3060 14.4450 HC 399 C3N 0.114711 - 2430 H5 6.1050 25.7010 13.9590 HC 399 C3N 0.114711 - 2431 H6 5.5780 24.1280 13.2920 HC 399 C3N 0.114711 - 2432 N1 7.1280 7.9100 7.8100 YN 400 C3N -0.489715 - 2433 C2 8.0110 8.5670 7.9960 YC 400 C3N 0.382240 - 2434 C3 9.2330 9.2880 8.2120 CT 400 C3N -0.236648 - 2435 H4 9.9030 9.1790 7.4260 HC 400 C3N 0.114711 - 2436 H5 9.0750 10.3620 8.2680 HC 400 C3N 0.114711 - 2437 H6 9.6760 8.9280 9.1490 HC 400 C3N 0.114711 - 2438 N1 17.6180 4.2070 12.9770 YN 401 C3N -0.489715 - 2439 C2 18.4550 3.6070 13.4080 YC 401 C3N 0.382240 - 2440 C3 19.5250 2.7510 13.8350 CT 401 C3N -0.236648 - 2441 H4 20.2890 2.6910 13.1350 HC 401 C3N 0.114711 - 2442 H5 20.0210 3.1250 14.7280 HC 401 C3N 0.114711 - 2443 H6 19.1030 1.7580 14.0320 HC 401 C3N 0.114711 - 2444 N1 2.7000 2.3550 11.8560 YN 402 C3N -0.489715 - 2445 C2 1.8410 3.0350 11.6440 YC 402 C3N 0.382240 - 2446 C3 0.6480 3.8080 11.4440 CT 402 C3N -0.236648 - 2447 H4 0.1470 4.0020 12.3320 HC 402 C3N 0.114711 - 2448 H5 0.8590 4.7980 11.0460 HC 402 C3N 0.114711 - 2449 H6 0.0020 3.2570 10.7490 HC 402 C3N 0.114711 - 2450 N1 19.3770 14.8950 7.5860 YN 403 C3N -0.489715 - 2451 C2 19.9520 15.5630 6.9000 YC 403 C3N 0.382240 - 2452 C3 20.5900 16.5300 6.0530 CT 403 C3N -0.236648 - 2453 H4 20.8290 17.4050 6.5590 HC 403 C3N 0.114711 - 2454 H5 21.5470 16.1810 5.6750 HC 403 C3N 0.114711 - 2455 H6 19.9140 16.7420 5.2150 HC 403 C3N 0.114711 - 2456 N1 29.7680 9.6680 20.3300 YN 404 C3N -0.489715 - 2457 C2 29.0520 10.4430 19.9660 YC 404 C3N 0.382240 - 2458 C3 28.2490 11.5040 19.4280 CT 404 C3N -0.236648 - 2459 H4 28.3410 11.5890 18.3980 HC 404 C3N 0.114711 - 2460 H5 27.1850 11.3350 19.5780 HC 404 C3N 0.114711 - 2461 H6 28.5500 12.4370 19.9200 HC 404 C3N 0.114711 - 2462 Cl- 30.5570 15.5720 6.5770 Cl- 405 Cl- -1.000000 - 2463 Cl- 6.5570 -0.4280 19.5770 Cl- 406 Cl- -1.000000 - 2464 Cl- 15.5570 21.5720 33.5770 Cl- 407 Cl- -1.000000 -@BOND - 1 1 2 1 - 2 1 13 1 - 3 1 22 1 - 4 1 33 1 - 5 1 42 1 - 6 1 53 1 - 7 12 13 1 - 8 11 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407 Cl- 2464 RESIDUE 0 **** ROOT 0 diff --git a/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb b/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb deleted file mode 100644 index 455bf01..0000000 --- a/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb +++ /dev/null @@ -1,2873 +0,0 @@ -CRYST1 32.000 32.000 32.000 90.00 90.00 90.00 P 1 1 -ATOM 1 CO CO1 1 15.000 15.016 15.000 1.00 0.00 -TER -ATOM 2 N L01 2 15.643 16.470 16.126 1.00 0.00 -ATOM 3 C L01 2 16.343 16.338 17.278 1.00 0.00 -ATOM 4 C1 L01 2 16.795 17.448 17.990 1.00 0.00 -ATOM 5 C2 L01 2 16.526 18.730 17.497 1.00 0.00 -ATOM 6 C3 L01 2 15.811 18.864 16.302 1.00 0.00 -ATOM 7 C4 L01 2 15.379 17.720 15.628 1.00 0.00 -ATOM 8 C5 L01 2 14.626 17.721 14.372 1.00 0.00 -ATOM 9 C6 L01 2 14.195 18.865 13.696 1.00 0.00 -ATOM 10 C7 L01 2 13.480 18.732 12.502 1.00 0.00 -ATOM 11 C8 L01 2 13.208 17.450 12.010 1.00 0.00 -ATOM 12 C9 L01 2 13.659 16.340 12.722 1.00 0.00 -ATOM 13 N1 L01 2 14.359 16.471 13.874 1.00 0.00 -ATOM 14 H L01 2 13.466 15.338 12.371 1.00 0.00 -ATOM 15 H1 L01 2 12.655 17.309 11.090 1.00 0.00 -ATOM 16 H2 L01 2 13.140 19.611 11.968 1.00 0.00 -ATOM 17 H3 L01 2 14.408 19.849 14.092 1.00 0.00 -ATOM 18 H4 L01 2 15.601 19.849 15.906 1.00 0.00 -ATOM 19 H5 L01 2 16.867 19.609 18.030 1.00 0.00 -ATOM 20 H6 L01 2 17.348 17.307 18.910 1.00 0.00 -ATOM 21 H7 L01 2 16.534 15.336 17.630 1.00 0.00 -TER -ATOM 22 N L11 3 13.232 14.950 15.812 1.00 0.00 -ATOM 23 C L11 3 12.781 15.752 16.806 1.00 0.00 -ATOM 24 C1 L11 3 11.481 15.647 17.296 1.00 0.00 -ATOM 25 C2 L11 3 10.619 14.694 16.743 1.00 0.00 -ATOM 26 C3 L11 3 11.084 13.873 15.711 1.00 0.00 -ATOM 27 C4 L11 3 12.396 14.018 15.254 1.00 0.00 -ATOM 28 C5 L11 3 13.001 13.236 14.174 1.00 0.00 -ATOM 29 C6 L11 3 12.367 12.199 13.485 1.00 0.00 -ATOM 30 C7 L11 3 13.045 11.540 12.455 1.00 0.00 -ATOM 31 C8 L11 3 14.347 11.938 12.133 1.00 0.00 -ATOM 32 C9 L11 3 14.938 12.976 12.853 1.00 0.00 -ATOM 33 N1 L11 3 14.281 13.612 13.853 1.00 0.00 -ATOM 34 H L11 3 15.938 13.310 12.626 1.00 0.00 -ATOM 35 H1 L11 3 14.900 11.455 11.337 1.00 0.00 -ATOM 36 H2 L11 3 12.565 10.733 11.914 1.00 0.00 -ATOM 37 H3 L11 3 11.359 11.904 13.745 1.00 0.00 -ATOM 38 H4 L11 3 10.426 13.136 15.269 1.00 0.00 -ATOM 39 H5 L11 3 9.603 14.592 17.106 1.00 0.00 -ATOM 40 H6 L11 3 11.154 16.302 18.095 1.00 0.00 -ATOM 41 H7 L11 3 13.474 16.472 17.213 1.00 0.00 -TER -ATOM 42 N L21 4 15.718 13.611 16.147 1.00 0.00 -ATOM 43 C L21 4 15.060 12.976 17.147 1.00 0.00 -ATOM 44 C1 L21 4 15.650 11.938 17.868 1.00 0.00 -ATOM 45 C2 L21 4 16.952 11.539 17.546 1.00 0.00 -ATOM 46 C3 L21 4 17.631 12.197 16.516 1.00 0.00 -ATOM 47 C4 L21 4 16.998 13.234 15.827 1.00 0.00 -ATOM 48 C5 L21 4 17.604 14.015 14.746 1.00 0.00 -ATOM 49 C6 L21 4 18.916 13.868 14.289 1.00 0.00 -ATOM 50 C7 L21 4 19.381 14.688 13.256 1.00 0.00 -ATOM 51 C8 L21 4 18.521 15.643 12.703 1.00 0.00 -ATOM 52 C9 L21 4 17.220 15.749 13.194 1.00 0.00 -ATOM 53 N1 L21 4 16.768 14.948 14.188 1.00 0.00 -ATOM 54 H L21 4 16.528 16.469 12.786 1.00 0.00 -ATOM 55 H1 L21 4 18.848 16.296 11.904 1.00 0.00 -ATOM 56 H2 L21 4 20.397 14.585 12.894 1.00 0.00 -ATOM 57 H3 L21 4 19.572 13.131 14.731 1.00 0.00 -ATOM 58 H4 L21 4 18.639 11.901 16.256 1.00 0.00 -ATOM 59 H5 L21 4 17.432 10.732 18.087 1.00 0.00 -ATOM 60 H6 L21 4 15.097 11.456 18.664 1.00 0.00 -ATOM 61 H7 L21 4 14.060 13.312 17.374 1.00 0.00 -TER -ATOM 62 N1 C3N 5 13.008 9.178 2.479 1.00 0.00 -ATOM 63 C2 C3N 5 12.551 10.083 2.946 1.00 0.00 -ATOM 64 C3 C3N 5 11.894 11.153 3.642 1.00 0.00 -ATOM 65 H4 C3N 5 12.070 11.129 4.665 1.00 0.00 -ATOM 66 H5 C3N 5 12.263 12.130 3.340 1.00 0.00 -ATOM 67 H6 C3N 5 10.819 11.080 3.434 1.00 0.00 -TER -ATOM 68 N1 C3N 6 26.267 6.064 20.331 1.00 0.00 -ATOM 69 C2 C3N 6 25.843 6.823 21.032 1.00 0.00 -ATOM 70 C3 C3N 6 25.439 7.855 21.943 1.00 0.00 -ATOM 71 H4 C3N 6 25.710 8.802 21.616 1.00 0.00 -ATOM 72 H5 C3N 6 24.358 7.917 22.044 1.00 0.00 -ATOM 73 H6 C3N 6 25.892 7.640 22.919 1.00 0.00 -TER -ATOM 74 N1 C3N 7 26.612 6.293 18.172 1.00 0.00 -ATOM 75 C2 C3N 7 26.811 7.312 18.583 1.00 0.00 -ATOM 76 C3 C3N 7 27.208 8.573 19.141 1.00 0.00 -ATOM 77 H4 C3N 7 28.056 8.960 18.683 1.00 0.00 -ATOM 78 H5 C3N 7 26.459 9.346 18.991 1.00 0.00 -ATOM 79 H6 C3N 7 27.383 8.427 20.214 1.00 0.00 -TER -ATOM 80 N1 C3N 8 30.007 24.207 22.935 1.00 0.00 -ATOM 81 C2 C3N 8 29.707 23.132 22.945 1.00 0.00 -ATOM 82 C3 C3N 8 29.336 21.752 22.808 1.00 0.00 -ATOM 83 H4 C3N 8 30.042 21.202 22.282 1.00 0.00 -ATOM 84 H5 C3N 8 29.273 21.243 23.767 1.00 0.00 -ATOM 85 H6 C3N 8 28.363 21.713 22.302 1.00 0.00 -TER -ATOM 86 N1 C3N 9 3.252 -0.002 11.015 1.00 0.00 -ATOM 87 C2 C3N 9 2.185 0.277 10.838 1.00 0.00 -ATOM 88 C3 C3N 9 0.859 0.781 10.617 1.00 0.00 -ATOM 89 H4 C3N 9 0.813 1.439 9.816 1.00 0.00 -ATOM 90 H5 C3N 9 0.159 -0.005 10.346 1.00 0.00 -ATOM 91 H6 C3N 9 0.528 1.273 11.540 1.00 0.00 -TER -ATOM 92 N1 C3N 10 7.190 9.193 22.183 1.00 0.00 -ATOM 93 C2 C3N 10 7.224 8.189 22.670 1.00 0.00 -ATOM 94 C3 C3N 10 7.372 6.860 23.191 1.00 0.00 -ATOM 95 H4 C3N 10 8.360 6.628 23.412 1.00 0.00 -ATOM 96 H5 C3N 10 6.858 6.728 24.140 1.00 0.00 -ATOM 97 H6 C3N 10 6.969 6.160 22.449 1.00 0.00 -TER -ATOM 98 N1 C3N 11 12.963 28.820 24.339 1.00 0.00 -ATOM 99 C2 C3N 11 12.195 28.011 24.285 1.00 0.00 -ATOM 100 C3 C3N 11 11.215 26.966 24.368 1.00 0.00 -ATOM 101 H4 C3N 11 10.425 27.211 24.996 1.00 0.00 -ATOM 102 H5 C3N 11 10.734 26.774 23.412 1.00 0.00 -ATOM 103 H6 C3N 11 11.719 26.058 24.721 1.00 0.00 -TER -ATOM 104 N1 C3N 12 9.446 21.783 7.682 1.00 0.00 -ATOM 105 C2 C3N 12 8.816 22.266 8.468 1.00 0.00 -ATOM 106 C3 C3N 12 8.024 22.758 9.559 1.00 0.00 -ATOM 107 H4 C3N 12 8.526 22.711 10.466 1.00 0.00 -ATOM 108 H5 C3N 12 7.783 23.813 9.451 1.00 0.00 -ATOM 109 H6 C3N 12 7.100 22.168 9.598 1.00 0.00 -TER -ATOM 110 N1 C3N 13 1.664 16.879 25.030 1.00 0.00 -ATOM 111 C2 C3N 13 1.437 15.799 25.199 1.00 0.00 -ATOM 112 C3 C3N 13 1.285 14.400 25.477 1.00 0.00 -ATOM 113 H4 C3N 13 1.467 14.170 26.473 1.00 0.00 -ATOM 114 H5 C3N 13 0.266 14.055 25.315 1.00 0.00 -ATOM 115 H6 C3N 13 1.972 13.849 24.823 1.00 0.00 -TER -ATOM 116 N1 C3N 14 11.849 7.531 15.531 1.00 0.00 -ATOM 117 C2 C3N 14 12.052 6.490 15.879 1.00 0.00 -ATOM 118 C3 C3N 14 12.438 5.206 16.392 1.00 0.00 -ATOM 119 H4 C3N 14 12.595 5.220 17.418 1.00 0.00 -ATOM 120 H5 C3N 14 11.662 4.457 16.259 1.00 0.00 -ATOM 121 H6 C3N 14 13.350 4.894 15.867 1.00 0.00 -TER -ATOM 122 N1 C3N 15 5.770 22.114 15.888 1.00 0.00 -ATOM 123 C2 C3N 15 5.229 21.299 15.350 1.00 0.00 -ATOM 124 C3 C3N 15 4.670 20.185 14.639 1.00 0.00 -ATOM 125 H4 C3N 15 4.934 19.273 15.058 1.00 0.00 -ATOM 126 H5 C3N 15 3.583 20.178 14.670 1.00 0.00 -ATOM 127 H6 C3N 15 5.011 20.243 13.598 1.00 0.00 -TER -ATOM 128 N1 C3N 16 5.804 28.046 7.775 1.00 0.00 -ATOM 129 C2 C3N 16 6.210 27.234 8.425 1.00 0.00 -ATOM 130 C3 C3N 16 6.840 26.290 9.304 1.00 0.00 -ATOM 131 H4 C3N 16 6.947 26.656 10.269 1.00 0.00 -ATOM 132 H5 C3N 16 6.247 25.388 9.434 1.00 0.00 -ATOM 133 H6 C3N 16 7.818 26.034 8.878 1.00 0.00 -TER -ATOM 134 N1 C3N 17 22.277 20.013 19.053 1.00 0.00 -ATOM 135 C2 C3N 17 23.295 19.811 18.643 1.00 0.00 -ATOM 136 C3 C3N 17 24.642 19.690 18.163 1.00 0.00 -ATOM 137 H4 C3N 17 25.346 19.888 18.900 1.00 0.00 -ATOM 138 H5 C3N 17 24.879 18.677 17.846 1.00 0.00 -ATOM 139 H6 C3N 17 24.763 20.382 17.320 1.00 0.00 -TER -ATOM 140 N1 C3N 18 21.842 27.108 22.805 1.00 0.00 -ATOM 141 C2 C3N 18 21.907 28.214 22.665 1.00 0.00 -ATOM 142 C3 C3N 18 22.072 29.638 22.614 1.00 0.00 -ATOM 143 H4 C3N 18 23.069 29.925 22.662 1.00 0.00 -ATOM 144 H5 C3N 18 21.727 30.061 21.673 1.00 0.00 -ATOM 145 H6 C3N 18 21.506 30.073 23.447 1.00 0.00 -TER -ATOM 146 N1 C3N 19 30.000 16.935 14.528 1.00 0.00 -ATOM 147 C2 C3N 19 29.205 17.603 14.938 1.00 0.00 -ATOM 148 C3 C3N 19 28.085 18.349 15.435 1.00 0.00 -ATOM 149 H4 C3N 19 27.556 17.834 16.166 1.00 0.00 -ATOM 150 H5 C3N 19 28.388 19.266 15.935 1.00 0.00 -ATOM 151 H6 C3N 19 27.433 18.587 14.585 1.00 0.00 -TER -ATOM 152 N1 C3N 20 27.205 19.088 8.589 1.00 0.00 -ATOM 153 C2 C3N 20 27.221 19.083 7.473 1.00 0.00 -ATOM 154 C3 C3N 20 27.100 19.021 6.044 1.00 0.00 -ATOM 155 H4 C3N 20 26.266 19.532 5.694 1.00 0.00 -ATOM 156 H5 C3N 20 27.931 19.507 5.538 1.00 0.00 -ATOM 157 H6 C3N 20 27.054 17.964 5.755 1.00 0.00 -TER -ATOM 158 N1 C3N 21 11.105 20.972 30.010 1.00 0.00 -ATOM 159 C2 C3N 21 12.127 20.617 29.735 1.00 0.00 -ATOM 160 C3 C3N 21 13.375 20.032 29.335 1.00 0.00 -ATOM 161 H4 C3N 21 13.363 19.707 28.349 1.00 0.00 -ATOM 162 H5 C3N 21 14.194 20.748 29.359 1.00 0.00 -ATOM 163 H6 C3N 21 13.590 19.198 30.013 1.00 0.00 -TER -ATOM 164 N1 C3N 22 9.114 4.551 21.929 1.00 0.00 -ATOM 165 C2 C3N 22 9.552 4.051 21.032 1.00 0.00 -ATOM 166 C3 C3N 22 9.974 3.361 19.846 1.00 0.00 -ATOM 167 H4 C3N 22 9.451 3.667 19.003 1.00 0.00 -ATOM 168 H5 C3N 22 11.012 3.567 19.596 1.00 0.00 -ATOM 169 H6 C3N 22 9.837 2.286 20.015 1.00 0.00 -TER -ATOM 170 N1 C3N 23 15.368 13.608 21.898 1.00 0.00 -ATOM 171 C2 C3N 23 14.882 14.087 22.783 1.00 0.00 -ATOM 172 C3 C3N 23 14.189 14.569 23.942 1.00 0.00 -ATOM 173 H4 C3N 23 14.343 13.969 24.776 1.00 0.00 -ATOM 174 H5 C3N 23 14.544 15.547 24.260 1.00 0.00 -ATOM 175 H6 C3N 23 13.120 14.622 23.699 1.00 0.00 -TER -ATOM 176 N1 C3N 24 2.976 23.422 5.358 1.00 0.00 -ATOM 177 C2 C3N 24 3.236 23.660 6.418 1.00 0.00 -ATOM 178 C3 C3N 24 3.709 24.003 7.728 1.00 0.00 -ATOM 179 H4 C3N 24 4.104 24.962 7.769 1.00 0.00 -ATOM 180 H5 C3N 24 2.909 24.022 8.465 1.00 0.00 -ATOM 181 H6 C3N 24 4.465 23.263 8.019 1.00 0.00 -TER -ATOM 182 N1 C3N 25 29.090 18.272 0.502 1.00 0.00 -ATOM 183 C2 C3N 25 28.105 17.765 0.640 1.00 0.00 -ATOM 184 C3 C3N 25 26.913 17.011 0.903 1.00 0.00 -ATOM 185 H4 C3N 25 26.748 16.870 1.918 1.00 0.00 -ATOM 186 H5 C3N 25 26.016 17.525 0.565 1.00 0.00 -ATOM 187 H6 C3N 25 27.004 16.046 0.389 1.00 0.00 -TER -ATOM 188 N1 C3N 26 14.892 10.478 1.496 1.00 0.00 -ATOM 189 C2 C3N 26 15.183 9.432 1.756 1.00 0.00 -ATOM 190 C3 C3N 26 15.659 8.148 2.186 1.00 0.00 -ATOM 191 H4 C3N 26 15.625 8.037 3.217 1.00 0.00 -ATOM 192 H5 C3N 26 15.041 7.334 1.818 1.00 0.00 -ATOM 193 H6 C3N 26 16.687 8.030 1.820 1.00 0.00 -TER -ATOM 194 N1 C3N 27 7.535 20.830 15.612 1.00 0.00 -ATOM 195 C2 C3N 27 7.421 21.150 14.549 1.00 0.00 -ATOM 196 C3 C3N 27 7.255 21.702 13.234 1.00 0.00 -ATOM 197 H4 C3N 27 7.903 22.493 13.051 1.00 0.00 -ATOM 198 H5 C3N 27 7.495 20.986 12.452 1.00 0.00 -ATOM 199 H6 C3N 27 6.212 22.027 13.135 1.00 0.00 -TER -ATOM 200 N1 C3N 28 22.292 2.391 12.267 1.00 0.00 -ATOM 201 C2 C3N 28 22.145 1.694 11.408 1.00 0.00 -ATOM 202 C3 C3N 28 22.098 0.830 10.263 1.00 0.00 -ATOM 203 H4 C3N 28 22.868 0.134 10.259 1.00 0.00 -ATOM 204 H5 C3N 28 21.198 0.219 10.243 1.00 0.00 -ATOM 205 H6 C3N 28 22.141 1.458 9.364 1.00 0.00 -TER -ATOM 206 N1 C3N 29 23.072 12.064 18.827 1.00 0.00 -ATOM 207 C2 C3N 29 21.960 12.117 18.748 1.00 0.00 -ATOM 208 C3 C3N 29 20.549 12.324 18.586 1.00 0.00 -ATOM 209 H4 C3N 29 20.294 12.580 17.612 1.00 0.00 -ATOM 210 H5 C3N 29 19.974 11.421 18.774 1.00 0.00 -ATOM 211 H6 C3N 29 20.241 13.113 19.284 1.00 0.00 -TER -ATOM 212 N1 C3N 30 19.971 27.310 11.638 1.00 0.00 -ATOM 213 C2 C3N 30 19.376 27.920 12.359 1.00 0.00 -ATOM 214 C3 C3N 30 18.659 28.608 13.395 1.00 0.00 -ATOM 215 H4 C3N 30 19.270 28.876 14.190 1.00 0.00 -ATOM 216 H5 C3N 30 18.250 29.556 13.054 1.00 0.00 -ATOM 217 H6 C3N 30 17.848 27.953 13.736 1.00 0.00 -TER -ATOM 218 N1 C3N 31 27.775 24.770 22.188 1.00 0.00 -ATOM 219 C2 C3N 31 28.383 24.192 21.451 1.00 0.00 -ATOM 220 C3 C3N 31 29.116 23.547 20.400 1.00 0.00 -ATOM 221 H4 C3N 31 29.740 24.203 19.890 1.00 0.00 -ATOM 222 H5 C3N 31 29.795 22.786 20.776 1.00 0.00 -ATOM 223 H6 C3N 31 28.391 23.093 19.712 1.00 0.00 -TER -ATOM 224 N1 C3N 32 15.340 21.738 11.974 1.00 0.00 -ATOM 225 C2 C3N 32 15.998 21.992 12.840 1.00 0.00 -ATOM 226 C3 C3N 32 16.951 22.239 13.884 1.00 0.00 -ATOM 227 H4 C3N 32 17.833 22.653 13.525 1.00 0.00 -ATOM 228 H5 C3N 32 16.596 22.972 14.604 1.00 0.00 -ATOM 229 H6 C3N 32 17.152 21.286 14.390 1.00 0.00 -TER -ATOM 230 N1 C3N 33 4.958 14.933 22.034 1.00 0.00 -ATOM 231 C2 C3N 33 5.460 15.899 21.786 1.00 0.00 -ATOM 232 C3 C3N 33 6.212 17.057 21.397 1.00 0.00 -ATOM 233 H4 C3N 33 6.395 17.088 20.375 1.00 0.00 -ATOM 234 H5 C3N 33 5.675 17.983 21.590 1.00 0.00 -ATOM 235 H6 C3N 33 7.155 17.051 21.957 1.00 0.00 -TER -ATOM 236 N1 C3N 34 11.060 25.590 21.548 1.00 0.00 -ATOM 237 C2 C3N 34 10.130 24.986 21.686 1.00 0.00 -ATOM 238 C3 C3N 34 9.019 24.118 21.950 1.00 0.00 -ATOM 239 H4 C3N 34 8.858 23.977 22.966 1.00 0.00 -ATOM 240 H5 C3N 34 8.078 24.532 21.595 1.00 0.00 -ATOM 241 H6 C3N 34 9.214 23.159 21.454 1.00 0.00 -TER -ATOM 242 N1 C3N 35 29.500 10.915 16.004 1.00 0.00 -ATOM 243 C2 C3N 35 28.431 11.148 15.782 1.00 0.00 -ATOM 244 C3 C3N 35 27.099 11.463 15.351 1.00 0.00 -ATOM 245 H4 C3N 35 26.771 10.841 14.587 1.00 0.00 -ATOM 246 H5 C3N 35 26.364 11.315 16.138 1.00 0.00 -ATOM 247 H6 C3N 35 27.089 12.511 15.025 1.00 0.00 -TER -ATOM 248 N1 C3N 36 26.083 4.884 12.392 1.00 0.00 -ATOM 249 C2 C3N 36 25.598 5.431 11.548 1.00 0.00 -ATOM 250 C3 C3N 36 24.979 6.002 10.386 1.00 0.00 -ATOM 251 H4 C3N 36 24.139 5.473 10.083 1.00 0.00 -ATOM 252 H5 C3N 36 24.600 7.004 10.570 1.00 0.00 -ATOM 253 H6 C3N 36 25.728 6.029 9.584 1.00 0.00 -TER -ATOM 254 N1 C3N 37 25.948 8.683 24.854 1.00 0.00 -ATOM 255 C2 C3N 37 26.293 9.576 24.279 1.00 0.00 -ATOM 256 C3 C3N 37 26.851 10.637 23.491 1.00 0.00 -ATOM 257 H4 C3N 37 26.984 10.366 22.497 1.00 0.00 -ATOM 258 H5 C3N 37 26.194 11.502 23.437 1.00 0.00 -ATOM 259 H6 C3N 37 27.809 10.925 23.942 1.00 0.00 -TER -ATOM 260 N1 C3N 38 7.609 20.403 17.838 1.00 0.00 -ATOM 261 C2 C3N 38 8.429 19.972 18.461 1.00 0.00 -ATOM 262 C3 C3N 38 9.566 19.540 19.223 1.00 0.00 -ATOM 263 H4 C3N 38 9.888 20.261 19.899 1.00 0.00 -ATOM 264 H5 C3N 38 9.341 18.681 19.851 1.00 0.00 -ATOM 265 H6 C3N 38 10.368 19.287 18.519 1.00 0.00 -TER -ATOM 266 N1 C3N 39 4.373 17.208 23.607 1.00 0.00 -ATOM 267 C2 C3N 39 5.102 16.447 23.975 1.00 0.00 -ATOM 268 C3 C3N 39 6.032 15.538 24.581 1.00 0.00 -ATOM 269 H4 C3N 39 5.655 15.101 25.444 1.00 0.00 -ATOM 270 H5 C3N 39 6.259 14.689 23.940 1.00 0.00 -ATOM 271 H6 C3N 39 6.952 16.094 24.802 1.00 0.00 -TER -ATOM 272 N1 C3N 40 14.522 9.834 29.006 1.00 0.00 -ATOM 273 C2 C3N 40 14.336 10.271 27.996 1.00 0.00 -ATOM 274 C3 C3N 40 14.085 10.691 26.647 1.00 0.00 -ATOM 275 H4 C3N 40 13.212 10.283 26.260 1.00 0.00 -ATOM 276 H5 C3N 40 13.924 11.764 26.571 1.00 0.00 -ATOM 277 H6 C3N 40 14.949 10.400 26.037 1.00 0.00 -TER -ATOM 278 N1 C3N 41 23.479 11.898 5.212 1.00 0.00 -ATOM 279 C2 C3N 41 24.420 12.469 5.397 1.00 0.00 -ATOM 280 C3 C3N 41 25.565 13.318 5.559 1.00 0.00 -ATOM 281 H4 C3N 41 25.324 14.231 5.990 1.00 0.00 -ATOM 282 H5 C3N 41 26.299 12.896 6.242 1.00 0.00 -ATOM 283 H6 C3N 41 26.018 13.466 4.571 1.00 0.00 -TER -ATOM 284 N1 C3N 42 26.334 28.393 21.188 1.00 0.00 -ATOM 285 C2 C3N 42 26.901 28.272 22.142 1.00 0.00 -ATOM 286 C3 C3N 42 27.752 28.087 23.283 1.00 0.00 -ATOM 287 H4 C3N 42 28.600 28.685 23.246 1.00 0.00 -ATOM 288 H5 C3N 42 27.268 28.382 24.211 1.00 0.00 -ATOM 289 H6 C3N 42 28.029 27.027 23.328 1.00 0.00 -TER -ATOM 290 N1 C3N 43 0.181 16.696 21.613 1.00 0.00 -ATOM 291 C2 C3N 43 0.890 17.449 22.031 1.00 0.00 -ATOM 292 C3 C3N 43 1.681 18.487 22.629 1.00 0.00 -ATOM 293 H4 C3N 43 1.507 18.582 23.648 1.00 0.00 -ATOM 294 H5 C3N 43 2.747 18.281 22.568 1.00 0.00 -ATOM 295 H6 C3N 43 1.453 19.426 22.109 1.00 0.00 -TER -ATOM 296 N1 C3N 44 5.883 15.799 16.806 1.00 0.00 -ATOM 297 C2 C3N 44 5.134 14.989 16.980 1.00 0.00 -ATOM 298 C3 C3N 44 4.271 13.889 17.305 1.00 0.00 -ATOM 299 H4 C3N 44 4.089 13.814 18.324 1.00 0.00 -ATOM 300 H5 C3N 44 3.279 14.001 16.873 1.00 0.00 -ATOM 301 H6 C3N 44 4.739 12.971 16.929 1.00 0.00 -TER -ATOM 302 N1 C3N 45 19.493 8.703 6.143 1.00 0.00 -ATOM 303 C2 C3N 45 19.350 7.722 5.630 1.00 0.00 -ATOM 304 C3 C3N 45 19.017 6.490 4.974 1.00 0.00 -ATOM 305 H4 C3N 45 18.441 6.637 4.122 1.00 0.00 -ATOM 306 H5 C3N 45 19.896 5.968 4.603 1.00 0.00 -ATOM 307 H6 C3N 45 18.485 5.857 5.694 1.00 0.00 -TER -ATOM 308 N1 C3N 46 26.182 29.642 8.563 1.00 0.00 -ATOM 309 C2 C3N 46 26.676 28.751 9.020 1.00 0.00 -ATOM 310 C3 C3N 46 27.422 27.700 9.653 1.00 0.00 -ATOM 311 H4 C3N 46 27.632 27.907 10.649 1.00 0.00 -ATOM 312 H5 C3N 46 26.866 26.767 9.696 1.00 0.00 -ATOM 313 H6 C3N 46 28.349 27.556 9.086 1.00 0.00 -TER -ATOM 314 N1 C3N 47 15.554 29.734 5.445 1.00 0.00 -ATOM 315 C2 C3N 47 16.111 29.063 6.142 1.00 0.00 -ATOM 316 C3 C3N 47 16.711 28.104 7.026 1.00 0.00 -ATOM 317 H4 C3N 47 16.790 27.163 6.595 1.00 0.00 -ATOM 318 H5 C3N 47 17.738 28.359 7.277 1.00 0.00 -ATOM 319 H6 C3N 47 16.104 28.061 7.939 1.00 0.00 -TER -ATOM 320 N1 C3N 48 7.581 10.366 11.195 1.00 0.00 -ATOM 321 C2 C3N 48 7.539 11.219 10.476 1.00 0.00 -ATOM 322 C3 C3N 48 7.573 12.232 9.461 1.00 0.00 -ATOM 323 H4 C3N 48 7.282 11.873 8.531 1.00 0.00 -ATOM 324 H5 C3N 48 6.870 13.038 9.657 1.00 0.00 -ATOM 325 H6 C3N 48 8.594 12.631 9.417 1.00 0.00 -TER -ATOM 326 N1 C3N 49 1.923 21.830 25.444 1.00 0.00 -ATOM 327 C2 C3N 49 2.593 20.948 25.302 1.00 0.00 -ATOM 328 C3 C3N 49 3.460 19.805 25.271 1.00 0.00 -ATOM 329 H4 C3N 49 3.081 19.005 25.814 1.00 0.00 -ATOM 330 H5 C3N 49 3.578 19.403 24.268 1.00 0.00 -ATOM 331 H6 C3N 49 4.436 20.111 25.666 1.00 0.00 -TER -ATOM 332 N1 C3N 50 9.986 14.721 29.249 1.00 0.00 -ATOM 333 C2 C3N 50 10.558 15.679 29.262 1.00 0.00 -ATOM 334 C3 C3N 50 11.303 16.895 29.430 1.00 0.00 -ATOM 335 H4 C3N 50 12.193 16.748 29.944 1.00 0.00 -ATOM 336 H5 C3N 50 11.620 17.320 28.480 1.00 0.00 -ATOM 337 H6 C3N 50 10.664 17.611 29.963 1.00 0.00 -TER -ATOM 338 N1 C3N 51 2.536 14.009 0.002 1.00 0.00 -ATOM 339 C2 C3N 51 2.337 15.055 0.337 1.00 0.00 -ATOM 340 C3 C3N 51 2.015 16.339 0.890 1.00 0.00 -ATOM 341 H4 C3N 51 2.372 16.455 1.859 1.00 0.00 -ATOM 342 H5 C3N 51 2.484 17.154 0.344 1.00 0.00 -ATOM 343 H6 C3N 51 0.924 16.453 0.866 1.00 0.00 -TER -ATOM 344 N1 C3N 52 0.041 26.948 4.143 1.00 0.00 -ATOM 345 C2 C3N 52 0.491 27.969 4.108 1.00 0.00 -ATOM 346 C3 C3N 52 0.947 29.324 3.983 1.00 0.00 -ATOM 347 H4 C3N 52 0.242 30.012 4.311 1.00 0.00 -ATOM 348 H5 C3N 52 1.815 29.527 4.605 1.00 0.00 -ATOM 349 H6 C3N 52 1.195 29.500 2.929 1.00 0.00 -TER -ATOM 350 N1 C3N 53 10.813 27.006 11.313 1.00 0.00 -ATOM 351 C2 C3N 53 11.099 27.469 12.288 1.00 0.00 -ATOM 352 C3 C3N 53 11.460 28.198 13.470 1.00 0.00 -ATOM 353 H4 C3N 53 10.771 28.939 13.705 1.00 0.00 -ATOM 354 H5 C3N 53 11.474 27.568 14.356 1.00 0.00 -ATOM 355 H6 C3N 53 12.454 28.634 13.308 1.00 0.00 -TER -ATOM 356 N1 C3N 54 11.196 14.886 2.974 1.00 0.00 -ATOM 357 C2 C3N 54 12.312 14.876 3.010 1.00 0.00 -ATOM 358 C3 C3N 54 13.738 14.717 3.011 1.00 0.00 -ATOM 359 H4 C3N 54 14.099 14.368 2.102 1.00 0.00 -ATOM 360 H5 C3N 54 14.259 15.662 3.149 1.00 0.00 -ATOM 361 H6 C3N 54 14.000 14.026 3.821 1.00 0.00 -TER -ATOM 362 N1 C3N 55 12.455 24.755 18.868 1.00 0.00 -ATOM 363 C2 C3N 55 12.214 25.780 19.238 1.00 0.00 -ATOM 364 C3 C3N 55 12.023 27.146 19.633 1.00 0.00 -ATOM 365 H4 C3N 55 11.954 27.789 18.820 1.00 0.00 -ATOM 366 H5 C3N 55 11.085 27.297 20.161 1.00 0.00 -ATOM 367 H6 C3N 55 12.863 27.431 20.278 1.00 0.00 -TER -ATOM 368 N1 C3N 56 16.083 14.682 25.966 1.00 0.00 -ATOM 369 C2 C3N 56 16.869 14.889 25.201 1.00 0.00 -ATOM 370 C3 C3N 56 17.851 15.015 24.162 1.00 0.00 -ATOM 371 H4 C3N 56 17.457 14.833 23.219 1.00 0.00 -ATOM 372 H5 C3N 56 18.245 16.026 24.086 1.00 0.00 -ATOM 373 H6 C3N 56 18.666 14.314 24.381 1.00 0.00 -TER -ATOM 374 N1 C3N 57 22.847 15.787 23.950 1.00 0.00 -ATOM 375 C2 C3N 57 23.855 15.628 23.496 1.00 0.00 -ATOM 376 C3 C3N 57 25.204 15.416 23.056 1.00 0.00 -ATOM 377 H4 C3N 57 25.629 14.566 23.473 1.00 0.00 -ATOM 378 H5 C3N 57 25.265 15.237 21.985 1.00 0.00 -ATOM 379 H6 C3N 57 25.788 16.307 23.318 1.00 0.00 -TER -ATOM 380 N1 C3N 58 14.512 27.463 25.964 1.00 0.00 -ATOM 381 C2 C3N 58 13.462 27.645 26.297 1.00 0.00 -ATOM 382 C3 C3N 58 12.144 27.790 26.845 1.00 0.00 -ATOM 383 H4 C3N 58 12.157 28.126 27.827 1.00 0.00 -ATOM 384 H5 C3N 58 11.560 28.544 26.322 1.00 0.00 -ATOM 385 H6 C3N 58 11.641 26.817 26.777 1.00 0.00 -TER -ATOM 386 N1 C3N 59 8.885 11.798 22.895 1.00 0.00 -ATOM 387 C2 C3N 59 9.941 12.162 22.882 1.00 0.00 -ATOM 388 C3 C3N 59 11.244 12.761 22.917 1.00 0.00 -ATOM 389 H4 C3N 59 11.476 13.154 23.850 1.00 0.00 -ATOM 390 H5 C3N 59 12.037 12.038 22.738 1.00 0.00 -ATOM 391 H6 C3N 59 11.276 13.545 22.151 1.00 0.00 -TER -ATOM 392 N1 C3N 60 4.887 21.098 28.107 1.00 0.00 -ATOM 393 C2 C3N 60 5.950 21.032 28.440 1.00 0.00 -ATOM 394 C3 C3N 60 7.283 20.811 28.924 1.00 0.00 -ATOM 395 H4 C3N 60 7.688 19.919 28.579 1.00 0.00 -ATOM 396 H5 C3N 60 7.982 21.565 28.571 1.00 0.00 -ATOM 397 H6 C3N 60 7.249 20.819 30.021 1.00 0.00 -TER -ATOM 398 N1 C3N 61 24.367 22.450 0.003 1.00 0.00 -ATOM 399 C2 C3N 61 24.014 21.587 0.617 1.00 0.00 -ATOM 400 C3 C3N 61 23.419 20.525 1.376 1.00 0.00 -ATOM 401 H4 C3N 61 22.730 19.979 0.824 1.00 0.00 -ATOM 402 H5 C3N 61 24.148 19.781 1.687 1.00 0.00 -ATOM 403 H6 C3N 61 22.940 20.968 2.258 1.00 0.00 -TER -ATOM 404 N1 C3N 62 22.998 25.556 23.848 1.00 0.00 -ATOM 405 C2 C3N 62 22.974 25.629 24.962 1.00 0.00 -ATOM 406 C3 C3N 62 22.831 25.621 26.390 1.00 0.00 -ATOM 407 H4 C3N 62 22.910 24.667 26.791 1.00 0.00 -ATOM 408 H5 C3N 62 23.623 26.176 26.888 1.00 0.00 -ATOM 409 H6 C3N 62 21.857 26.063 26.634 1.00 0.00 -TER -ATOM 410 N1 C3N 63 13.327 5.597 8.027 1.00 0.00 -ATOM 411 C2 C3N 63 13.316 6.262 7.130 1.00 0.00 -ATOM 412 C3 C3N 63 13.151 7.123 5.994 1.00 0.00 -ATOM 413 H4 C3N 63 12.642 7.997 6.230 1.00 0.00 -ATOM 414 H5 C3N 63 14.101 7.476 5.601 1.00 0.00 -ATOM 415 H6 C3N 63 12.614 6.562 5.219 1.00 0.00 -TER -ATOM 416 N1 C3N 64 11.074 23.525 17.262 1.00 0.00 -ATOM 417 C2 C3N 64 12.160 23.529 17.004 1.00 0.00 -ATOM 418 C3 C3N 64 13.530 23.404 16.595 1.00 0.00 -ATOM 419 H4 C3N 64 13.631 23.308 15.566 1.00 0.00 -ATOM 420 H5 C3N 64 14.114 24.292 16.829 1.00 0.00 -ATOM 421 H6 C3N 64 13.957 22.533 17.107 1.00 0.00 -TER -ATOM 422 N1 C3N 65 13.044 16.160 1.377 1.00 0.00 -ATOM 423 C2 C3N 65 13.666 17.079 1.260 1.00 0.00 -ATOM 424 C3 C3N 65 14.546 18.184 1.006 1.00 0.00 -ATOM 425 H4 C3N 65 14.595 18.429 -0.002 1.00 0.00 -ATOM 426 H5 C3N 65 14.205 19.102 1.478 1.00 0.00 -ATOM 427 H6 C3N 65 15.541 17.917 1.385 1.00 0.00 -TER -ATOM 428 N1 C3N 66 18.431 5.585 26.933 1.00 0.00 -ATOM 429 C2 C3N 66 18.371 5.418 28.035 1.00 0.00 -ATOM 430 C3 C3N 66 18.424 5.126 29.439 1.00 0.00 -ATOM 431 H4 C3N 66 19.320 5.423 29.873 1.00 0.00 -ATOM 432 H5 C3N 66 17.672 5.672 30.003 1.00 0.00 -ATOM 433 H6 C3N 66 18.274 4.047 29.565 1.00 0.00 -TER -ATOM 434 N1 C3N 67 18.850 17.810 29.490 1.00 0.00 -ATOM 435 C2 C3N 67 19.066 18.701 28.853 1.00 0.00 -ATOM 436 C3 C3N 67 19.198 19.884 28.051 1.00 0.00 -ATOM 437 H4 C3N 67 18.862 20.735 28.541 1.00 0.00 -ATOM 438 H5 C3N 67 20.235 20.112 27.819 1.00 0.00 -ATOM 439 H6 C3N 67 18.635 19.726 27.123 1.00 0.00 -TER -ATOM 440 N1 C3N 68 0.134 5.571 6.675 1.00 0.00 -ATOM 441 C2 C3N 68 0.983 4.847 6.715 1.00 0.00 -ATOM 442 C3 C3N 68 2.143 4.003 6.664 1.00 0.00 -ATOM 443 H4 C3N 68 3.022 4.526 6.844 1.00 0.00 -ATOM 444 H5 C3N 68 2.134 3.240 7.438 1.00 0.00 -ATOM 445 H6 C3N 68 2.172 3.530 5.675 1.00 0.00 -TER -ATOM 446 N1 C3N 69 21.838 17.491 14.507 1.00 0.00 -ATOM 447 C2 C3N 69 21.920 18.065 15.461 1.00 0.00 -ATOM 448 C3 C3N 69 21.999 18.928 16.605 1.00 0.00 -ATOM 449 H4 C3N 69 21.153 19.520 16.715 1.00 0.00 -ATOM 450 H5 C3N 69 22.048 18.373 17.539 1.00 0.00 -ATOM 451 H6 C3N 69 22.895 19.553 16.496 1.00 0.00 -TER -ATOM 452 N1 C3N 70 7.107 6.730 27.509 1.00 0.00 -ATOM 453 C2 C3N 70 7.909 7.125 28.177 1.00 0.00 -ATOM 454 C3 C3N 70 8.846 7.750 29.067 1.00 0.00 -ATOM 455 H4 C3N 70 8.441 7.932 30.005 1.00 0.00 -ATOM 456 H5 C3N 70 9.704 7.115 29.275 1.00 0.00 -ATOM 457 H6 C3N 70 9.179 8.686 28.602 1.00 0.00 -TER -ATOM 458 N1 C3N 71 19.195 13.397 21.312 1.00 0.00 -ATOM 459 C2 C3N 71 19.789 14.245 21.730 1.00 0.00 -ATOM 460 C3 C3N 71 20.421 15.387 22.327 1.00 0.00 -ATOM 461 H4 C3N 71 20.236 15.455 23.347 1.00 0.00 -ATOM 462 H5 C3N 71 21.506 15.338 22.265 1.00 0.00 -ATOM 463 H6 C3N 71 20.059 16.283 21.809 1.00 0.00 -TER -ATOM 464 N1 C3N 72 24.128 18.719 14.876 1.00 0.00 -ATOM 465 C2 C3N 72 24.205 17.830 15.546 1.00 0.00 -ATOM 466 C3 C3N 72 24.327 16.784 16.522 1.00 0.00 -ATOM 467 H4 C3N 72 23.677 16.910 17.322 1.00 0.00 -ATOM 468 H5 C3N 72 24.056 15.811 16.121 1.00 0.00 -ATOM 469 H6 C3N 72 25.367 16.767 16.869 1.00 0.00 -TER -ATOM 470 N1 C3N 73 18.374 0.057 5.553 1.00 0.00 -ATOM 471 C2 C3N 73 19.380 0.207 6.011 1.00 0.00 -ATOM 472 C3 C3N 73 20.708 0.487 6.480 1.00 0.00 -ATOM 473 H4 C3N 73 20.904 1.505 6.533 1.00 0.00 -ATOM 474 H5 C3N 73 20.868 0.140 7.498 1.00 0.00 -ATOM 475 H6 C3N 73 21.416 -0.007 5.803 1.00 0.00 -TER -ATOM 476 N1 C3N 74 16.908 8.581 14.259 1.00 0.00 -ATOM 477 C2 C3N 74 17.141 7.531 14.560 1.00 0.00 -ATOM 478 C3 C3N 74 17.536 6.241 15.047 1.00 0.00 -ATOM 479 H4 C3N 74 17.428 6.155 16.076 1.00 0.00 -ATOM 480 H5 C3N 74 16.912 5.441 14.655 1.00 0.00 -ATOM 481 H6 C3N 74 18.580 6.075 14.755 1.00 0.00 -TER -ATOM 482 N1 C3N 75 20.331 6.473 23.054 1.00 0.00 -ATOM 483 C2 C3N 75 20.228 7.580 23.152 1.00 0.00 -ATOM 484 C3 C3N 75 20.187 8.993 23.399 1.00 0.00 -ATOM 485 H4 C3N 75 21.135 9.415 23.452 1.00 0.00 -ATOM 486 H5 C3N 75 19.708 9.541 22.591 1.00 0.00 -ATOM 487 H6 C3N 75 19.640 9.156 24.335 1.00 0.00 -TER -ATOM 488 N1 C3N 76 1.156 18.176 10.853 1.00 0.00 -ATOM 489 C2 C3N 76 2.181 18.232 11.293 1.00 0.00 -ATOM 490 C3 C3N 76 3.458 18.441 11.913 1.00 0.00 -ATOM 491 H4 C3N 76 3.377 18.653 12.927 1.00 0.00 -ATOM 492 H5 C3N 76 4.082 17.551 11.885 1.00 0.00 -ATOM 493 H6 C3N 76 3.959 19.263 11.387 1.00 0.00 -TER -ATOM 494 N1 C3N 77 6.587 18.479 23.530 1.00 0.00 -ATOM 495 C2 C3N 77 7.239 18.820 24.369 1.00 0.00 -ATOM 496 C3 C3N 77 7.952 19.314 25.512 1.00 0.00 -ATOM 497 H4 C3N 77 7.555 18.969 26.408 1.00 0.00 -ATOM 498 H5 C3N 77 8.983 18.969 25.538 1.00 0.00 -ATOM 499 H6 C3N 77 7.927 20.410 25.478 1.00 0.00 -TER -ATOM 500 N1 C3N 78 14.838 29.934 23.582 1.00 0.00 -ATOM 501 C2 C3N 78 15.791 29.352 23.573 1.00 0.00 -ATOM 502 C3 C3N 78 16.936 28.490 23.500 1.00 0.00 -ATOM 503 H4 C3N 78 17.100 28.128 22.540 1.00 0.00 -ATOM 504 H5 C3N 78 17.860 29.009 23.741 1.00 0.00 -ATOM 505 H6 C3N 78 16.780 27.661 24.202 1.00 0.00 -TER -ATOM 506 N1 C3N 79 8.948 22.320 16.431 1.00 0.00 -ATOM 507 C2 C3N 79 9.588 21.497 16.033 1.00 0.00 -ATOM 508 C3 C3N 79 10.523 20.494 15.609 1.00 0.00 -ATOM 509 H4 C3N 79 10.942 19.979 16.407 1.00 0.00 -ATOM 510 H5 C3N 79 10.051 19.712 15.018 1.00 0.00 -ATOM 511 H6 C3N 79 11.303 20.988 15.017 1.00 0.00 -TER -ATOM 512 N1 C3N 80 24.747 28.075 16.481 1.00 0.00 -ATOM 513 C2 C3N 80 23.994 27.339 16.852 1.00 0.00 -ATOM 514 C3 C3N 80 23.138 26.289 17.324 1.00 0.00 -ATOM 515 H4 C3N 80 23.524 25.806 18.158 1.00 0.00 -ATOM 516 H5 C3N 80 22.175 26.662 17.665 1.00 0.00 -ATOM 517 H6 C3N 80 22.991 25.578 16.501 1.00 0.00 -TER -ATOM 518 N1 C3N 81 21.838 5.059 22.299 1.00 0.00 -ATOM 519 C2 C3N 81 22.682 4.758 21.634 1.00 0.00 -ATOM 520 C3 C3N 81 23.663 4.314 20.685 1.00 0.00 -ATOM 521 H4 C3N 81 23.481 4.672 19.728 1.00 0.00 -ATOM 522 H5 C3N 81 24.658 4.686 20.914 1.00 0.00 -ATOM 523 H6 C3N 81 23.665 3.216 20.691 1.00 0.00 -TER -ATOM 524 N1 C3N 82 11.153 21.379 22.702 1.00 0.00 -ATOM 525 C2 C3N 82 11.209 22.323 23.296 1.00 0.00 -ATOM 526 C3 C3N 82 11.406 23.568 23.981 1.00 0.00 -ATOM 527 H4 C3N 82 11.487 24.372 23.328 1.00 0.00 -ATOM 528 H5 C3N 82 10.560 23.833 24.611 1.00 0.00 -ATOM 529 H6 C3N 82 12.312 23.477 24.593 1.00 0.00 -TER -ATOM 530 N1 C3N 83 20.009 18.243 18.761 1.00 0.00 -ATOM 531 C2 C3N 83 19.557 18.174 17.743 1.00 0.00 -ATOM 532 C3 C3N 83 19.108 18.140 16.380 1.00 0.00 -ATOM 533 H4 C3N 83 19.750 17.603 15.764 1.00 0.00 -ATOM 534 H5 C3N 83 18.157 17.625 16.271 1.00 0.00 -ATOM 535 H6 C3N 83 19.014 19.175 16.030 1.00 0.00 -TER -ATOM 536 N1 C3N 84 21.009 28.029 9.836 1.00 0.00 -ATOM 537 C2 C3N 84 20.809 27.204 9.111 1.00 0.00 -ATOM 538 C3 C3N 84 20.404 26.166 8.206 1.00 0.00 -ATOM 539 H4 C3N 84 19.728 26.503 7.493 1.00 0.00 -ATOM 540 H5 C3N 84 21.234 25.786 7.616 1.00 0.00 -ATOM 541 H6 C3N 84 19.966 25.354 8.799 1.00 0.00 -TER -ATOM 542 N1 C3N 85 3.206 16.351 26.507 1.00 0.00 -ATOM 543 C2 C3N 85 4.174 16.905 26.446 1.00 0.00 -ATOM 544 C3 C3N 85 5.335 17.743 26.354 1.00 0.00 -ATOM 545 H4 C3N 85 5.328 18.510 27.054 1.00 0.00 -ATOM 546 H5 C3N 85 6.253 17.203 26.573 1.00 0.00 -ATOM 547 H6 C3N 85 5.376 18.151 25.337 1.00 0.00 -TER -ATOM 548 N1 C3N 86 8.830 3.449 13.597 1.00 0.00 -ATOM 549 C2 C3N 86 8.264 2.675 14.168 1.00 0.00 -ATOM 550 C3 C3N 86 7.669 1.618 14.936 1.00 0.00 -ATOM 551 H4 C3N 86 8.053 1.563 15.899 1.00 0.00 -ATOM 552 H5 C3N 86 6.604 1.769 15.091 1.00 0.00 -ATOM 553 H6 C3N 86 7.838 0.675 14.400 1.00 0.00 -TER -ATOM 554 N1 C3N 87 22.479 2.448 26.467 1.00 0.00 -ATOM 555 C2 C3N 87 21.969 3.415 26.240 1.00 0.00 -ATOM 556 C3 C3N 87 21.443 4.701 25.878 1.00 0.00 -ATOM 557 H4 C3N 87 21.517 4.888 24.860 1.00 0.00 -ATOM 558 H5 C3N 87 20.377 4.782 26.078 1.00 0.00 -ATOM 559 H6 C3N 87 21.988 5.462 26.451 1.00 0.00 -TER -ATOM 560 N1 C3N 88 23.898 11.876 24.847 1.00 0.00 -ATOM 561 C2 C3N 88 23.027 12.329 24.314 1.00 0.00 -ATOM 562 C3 C3N 88 21.882 12.774 23.572 1.00 0.00 -ATOM 563 H4 C3N 88 21.035 12.208 23.772 1.00 0.00 -ATOM 564 H5 C3N 88 21.585 13.785 23.838 1.00 0.00 -ATOM 565 H6 C3N 88 22.133 12.727 22.505 1.00 0.00 -TER -ATOM 566 N1 C3N 89 19.568 30.019 18.818 1.00 0.00 -ATOM 567 C2 C3N 89 20.591 29.573 18.838 1.00 0.00 -ATOM 568 C3 C3N 89 21.883 28.972 19.012 1.00 0.00 -ATOM 569 H4 C3N 89 21.826 28.020 19.424 1.00 0.00 -ATOM 570 H5 C3N 89 22.395 28.813 18.066 1.00 0.00 -ATOM 571 H6 C3N 89 22.480 29.634 19.652 1.00 0.00 -TER -ATOM 572 N1 C3N 90 9.417 19.592 7.878 1.00 0.00 -ATOM 573 C2 C3N 90 9.068 19.556 8.938 1.00 0.00 -ATOM 574 C3 C3N 90 8.758 19.555 10.340 1.00 0.00 -ATOM 575 H4 C3N 90 8.962 20.468 10.791 1.00 0.00 -ATOM 576 H5 C3N 90 7.698 19.405 10.529 1.00 0.00 -ATOM 577 H6 C3N 90 9.339 18.754 10.813 1.00 0.00 -TER -ATOM 578 N1 C3N 91 25.632 12.135 1.184 1.00 0.00 -ATOM 579 C2 C3N 91 25.267 11.080 1.216 1.00 0.00 -ATOM 580 C3 C3N 91 24.906 9.692 1.156 1.00 0.00 -ATOM 581 H4 C3N 91 25.712 9.064 1.339 1.00 0.00 -ATOM 582 H5 C3N 91 24.186 9.418 1.923 1.00 0.00 -ATOM 583 H6 C3N 91 24.484 9.497 0.162 1.00 0.00 -TER -ATOM 584 N1 C3N 92 12.941 20.952 26.590 1.00 0.00 -ATOM 585 C2 C3N 92 13.092 20.853 25.488 1.00 0.00 -ATOM 586 C3 C3N 92 13.278 20.576 24.092 1.00 0.00 -ATOM 587 H4 C3N 92 12.529 19.971 23.704 1.00 0.00 -ATOM 588 H5 C3N 92 13.225 21.475 23.482 1.00 0.00 -ATOM 589 H6 C3N 92 14.259 20.101 23.970 1.00 0.00 -TER -ATOM 590 N1 C3N 93 21.930 2.208 15.321 1.00 0.00 -ATOM 591 C2 C3N 93 21.401 1.855 16.238 1.00 0.00 -ATOM 592 C3 C3N 93 20.803 1.275 17.407 1.00 0.00 -ATOM 593 H4 C3N 93 21.509 0.978 18.108 1.00 0.00 -ATOM 594 H5 C3N 93 20.183 1.984 17.950 1.00 0.00 -ATOM 595 H6 C3N 93 20.196 0.419 17.086 1.00 0.00 -TER -ATOM 596 N1 C3N 94 12.103 4.136 10.923 1.00 0.00 -ATOM 597 C2 C3N 94 13.118 4.025 10.473 1.00 0.00 -ATOM 598 C3 C3N 94 14.474 3.975 10.004 1.00 0.00 -ATOM 599 H4 C3N 94 15.141 3.690 10.747 1.00 0.00 -ATOM 600 H5 C3N 94 14.616 3.225 9.229 1.00 0.00 -ATOM 601 H6 C3N 94 14.733 4.967 9.613 1.00 0.00 -TER -ATOM 602 N1 C3N 95 8.131 16.248 19.130 1.00 0.00 -ATOM 603 C2 C3N 95 7.532 15.400 19.540 1.00 0.00 -ATOM 604 C3 C3N 95 6.891 14.259 20.129 1.00 0.00 -ATOM 605 H4 C3N 95 7.053 14.197 21.153 1.00 0.00 -ATOM 606 H5 C3N 95 5.807 14.304 20.043 1.00 0.00 -ATOM 607 H6 C3N 95 7.268 13.362 19.624 1.00 0.00 -TER -ATOM 608 N1 C3N 96 23.951 17.479 1.669 1.00 0.00 -ATOM 609 C2 C3N 96 24.005 17.636 2.773 1.00 0.00 -ATOM 610 C3 C3N 96 23.975 17.724 4.205 1.00 0.00 -ATOM 611 H4 C3N 96 24.186 16.817 4.663 1.00 0.00 -ATOM 612 H5 C3N 96 24.739 18.393 4.594 1.00 0.00 -ATOM 613 H6 C3N 96 22.981 18.082 4.500 1.00 0.00 -TER -ATOM 614 N1 C3N 97 24.296 6.304 27.047 1.00 0.00 -ATOM 615 C2 C3N 97 24.260 7.214 27.693 1.00 0.00 -ATOM 616 C3 C3N 97 24.210 8.289 28.643 1.00 0.00 -ATOM 617 H4 C3N 97 24.965 8.226 29.353 1.00 0.00 -ATOM 618 H5 C3N 97 24.373 9.258 28.178 1.00 0.00 -ATOM 619 H6 C3N 97 23.225 8.268 29.125 1.00 0.00 -TER -ATOM 620 N1 C3N 98 25.650 25.949 23.657 1.00 0.00 -ATOM 621 C2 C3N 98 25.211 25.011 24.073 1.00 0.00 -ATOM 622 C3 C3N 98 24.776 23.787 24.683 1.00 0.00 -ATOM 623 H4 C3N 98 24.856 23.809 25.718 1.00 0.00 -ATOM 624 H5 C3N 98 23.720 23.591 24.511 1.00 0.00 -ATOM 625 H6 C3N 98 25.379 22.970 24.267 1.00 0.00 -TER -ATOM 626 N1 C3N 99 20.719 3.415 11.106 1.00 0.00 -ATOM 627 C2 C3N 99 19.701 3.761 10.807 1.00 0.00 -ATOM 628 C3 C3N 99 18.361 4.219 10.572 1.00 0.00 -ATOM 629 H4 C3N 99 18.160 5.119 11.049 1.00 0.00 -ATOM 630 H5 C3N 99 18.177 4.436 9.523 1.00 0.00 -ATOM 631 H6 C3N 99 17.672 3.437 10.917 1.00 0.00 -TER -ATOM 632 N1 C3N 100 6.393 10.162 7.286 1.00 0.00 -ATOM 633 C2 C3N 100 5.395 10.230 7.781 1.00 0.00 -ATOM 634 C3 C3N 100 4.126 10.469 8.408 1.00 0.00 -ATOM 635 H4 C3N 100 3.510 11.078 7.837 1.00 0.00 -ATOM 636 H5 C3N 100 3.547 9.557 8.529 1.00 0.00 -ATOM 637 H6 C3N 100 4.315 10.923 9.389 1.00 0.00 -TER -ATOM 638 N1 C3N 101 21.781 23.469 16.377 1.00 0.00 -ATOM 639 C2 C3N 101 21.139 22.627 16.023 1.00 0.00 -ATOM 640 C3 C3N 101 20.195 21.626 15.615 1.00 0.00 -ATOM 641 H4 C3N 101 19.461 22.006 14.986 1.00 0.00 -ATOM 642 H5 C3N 101 20.657 20.838 15.025 1.00 0.00 -ATOM 643 H6 C3N 101 19.745 21.199 16.519 1.00 0.00 -TER -ATOM 644 N1 C3N 102 0.904 16.090 17.744 1.00 0.00 -ATOM 645 C2 C3N 102 1.091 17.190 17.784 1.00 0.00 -ATOM 646 C3 C3N 102 1.472 18.574 17.786 1.00 0.00 -ATOM 647 H4 C3N 102 1.839 18.886 16.867 1.00 0.00 -ATOM 648 H5 C3N 102 0.627 19.235 17.964 1.00 0.00 -ATOM 649 H6 C3N 102 2.226 18.715 18.570 1.00 0.00 -TER -ATOM 650 N1 C3N 103 18.381 8.645 18.736 1.00 0.00 -ATOM 651 C2 C3N 103 19.290 8.936 18.158 1.00 0.00 -ATOM 652 C3 C3N 103 20.459 9.439 17.495 1.00 0.00 -ATOM 653 H4 C3N 103 21.209 9.707 18.161 1.00 0.00 -ATOM 654 H5 C3N 103 20.931 8.690 16.863 1.00 0.00 -ATOM 655 H6 C3N 103 20.158 10.301 16.888 1.00 0.00 -TER -ATOM 656 N1 C3N 104 7.624 14.206 0.001 1.00 0.00 -ATOM 657 C2 C3N 104 6.747 14.604 0.565 1.00 0.00 -ATOM 658 C3 C3N 104 5.549 14.984 1.258 1.00 0.00 -ATOM 659 H4 C3N 104 5.268 14.288 1.975 1.00 0.00 -ATOM 660 H5 C3N 104 5.675 15.903 1.827 1.00 0.00 -ATOM 661 H6 C3N 104 4.754 15.113 0.513 1.00 0.00 -TER -ATOM 662 N1 C3N 105 14.946 15.173 5.595 1.00 0.00 -ATOM 663 C2 C3N 105 15.501 15.878 6.258 1.00 0.00 -ATOM 664 C3 C3N 105 16.179 16.894 7.012 1.00 0.00 -ATOM 665 H4 C3N 105 15.566 17.702 7.231 1.00 0.00 -ATOM 666 H5 C3N 105 16.498 16.540 7.990 1.00 0.00 -ATOM 667 H6 C3N 105 17.052 17.219 6.431 1.00 0.00 -TER -ATOM 668 N1 C3N 106 30.000 11.102 10.070 1.00 0.00 -ATOM 669 C2 C3N 106 29.559 12.113 10.241 1.00 0.00 -ATOM 670 C3 C3N 106 28.866 13.342 10.505 1.00 0.00 -ATOM 671 H4 C3N 106 28.487 13.384 11.471 1.00 0.00 -ATOM 672 H5 C3N 106 29.522 14.207 10.448 1.00 0.00 -ATOM 673 H6 C3N 106 28.057 13.438 9.770 1.00 0.00 -TER -ATOM 674 N1 C3N 107 1.434 3.043 0.000 1.00 0.00 -ATOM 675 C2 C3N 107 1.962 3.981 0.295 1.00 0.00 -ATOM 676 C3 C3N 107 2.527 5.211 0.773 1.00 0.00 -ATOM 677 H4 C3N 107 2.646 5.219 1.804 1.00 0.00 -ATOM 678 H5 C3N 107 3.534 5.377 0.396 1.00 0.00 -ATOM 679 H6 C3N 107 1.871 6.030 0.454 1.00 0.00 -TER -ATOM 680 N1 C3N 108 16.126 20.290 22.820 1.00 0.00 -ATOM 681 C2 C3N 108 16.230 19.332 23.384 1.00 0.00 -ATOM 682 C3 C3N 108 16.241 18.053 24.034 1.00 0.00 -ATOM 683 H4 C3N 108 16.247 17.264 23.359 1.00 0.00 -ATOM 684 H5 C3N 108 17.142 17.896 24.622 1.00 0.00 -ATOM 685 H6 C3N 108 15.359 17.997 24.684 1.00 0.00 -TER -ATOM 686 N1 C3N 109 25.924 23.586 22.127 1.00 0.00 -ATOM 687 C2 C3N 109 26.112 22.710 21.461 1.00 0.00 -ATOM 688 C3 C3N 109 26.212 21.604 20.552 1.00 0.00 -ATOM 689 H4 C3N 109 25.987 21.872 19.574 1.00 0.00 -ATOM 690 H5 C3N 109 27.225 21.213 20.486 1.00 0.00 -ATOM 691 H6 C3N 109 25.532 20.817 20.901 1.00 0.00 -TER -ATOM 692 N1 C3N 110 2.592 21.288 4.702 1.00 0.00 -ATOM 693 C2 C3N 110 2.884 20.235 4.470 1.00 0.00 -ATOM 694 C3 C3N 110 3.116 18.863 4.121 1.00 0.00 -ATOM 695 H4 C3N 110 2.877 18.659 3.132 1.00 0.00 -ATOM 696 H5 C3N 110 4.166 18.590 4.194 1.00 0.00 -ATOM 697 H6 C3N 110 2.521 18.237 4.798 1.00 0.00 -TER -ATOM 698 N1 C3N 111 24.391 21.425 22.679 1.00 0.00 -ATOM 699 C2 C3N 111 25.033 20.607 23.086 1.00 0.00 -ATOM 700 C3 C3N 111 25.947 19.665 23.665 1.00 0.00 -ATOM 701 H4 C3N 111 26.094 19.827 24.680 1.00 0.00 -ATOM 702 H5 C3N 111 25.574 18.644 23.619 1.00 0.00 -ATOM 703 H6 C3N 111 26.897 19.739 23.122 1.00 0.00 -TER -ATOM 704 N1 C3N 112 3.089 26.918 22.619 1.00 0.00 -ATOM 705 C2 C3N 112 2.024 26.923 22.283 1.00 0.00 -ATOM 706 C3 C3N 112 0.674 27.077 21.822 1.00 0.00 -ATOM 707 H4 C3N 112 0.624 27.491 20.871 1.00 0.00 -ATOM 708 H5 C3N 112 0.162 26.123 21.715 1.00 0.00 -ATOM 709 H6 C3N 112 0.141 27.707 22.545 1.00 0.00 -TER -ATOM 710 N1 C3N 113 13.247 20.307 3.048 1.00 0.00 -ATOM 711 C2 C3N 113 13.410 19.374 3.640 1.00 0.00 -ATOM 712 C3 C3N 113 13.678 18.264 4.509 1.00 0.00 -ATOM 713 H4 C3N 113 13.258 18.386 5.450 1.00 0.00 -ATOM 714 H5 C3N 113 13.235 17.339 4.147 1.00 0.00 -ATOM 715 H6 C3N 113 14.767 18.150 4.585 1.00 0.00 -TER -ATOM 716 N1 C3N 114 16.114 13.646 4.315 1.00 0.00 -ATOM 717 C2 C3N 114 16.937 14.400 4.328 1.00 0.00 -ATOM 718 C3 C3N 114 18.078 15.269 4.267 1.00 0.00 -ATOM 719 H4 C3N 114 18.417 15.411 3.296 1.00 0.00 -ATOM 720 H5 C3N 114 17.851 16.275 4.611 1.00 0.00 -ATOM 721 H6 C3N 114 18.868 14.832 4.891 1.00 0.00 -TER -ATOM 722 N1 C3N 115 0.846 20.041 3.265 1.00 0.00 -ATOM 723 C2 C3N 115 0.731 19.794 4.348 1.00 0.00 -ATOM 724 C3 C3N 115 0.623 19.621 5.768 1.00 0.00 -ATOM 725 H4 C3N 115 -0.004 20.323 6.208 1.00 0.00 -ATOM 726 H5 C3N 115 0.171 18.669 6.036 1.00 0.00 -ATOM 727 H6 C3N 115 1.632 19.686 6.194 1.00 0.00 -TER -ATOM 728 N1 C3N 116 10.472 21.783 0.462 1.00 0.00 -ATOM 729 C2 C3N 116 9.643 21.184 0.910 1.00 0.00 -ATOM 730 C3 C3N 116 8.683 20.351 1.576 1.00 0.00 -ATOM 731 H4 C3N 116 8.713 20.457 2.608 1.00 0.00 -ATOM 732 H5 C3N 116 7.659 20.614 1.320 1.00 0.00 -ATOM 733 H6 C3N 116 8.882 19.311 1.289 1.00 0.00 -TER -ATOM 734 N1 C3N 117 15.322 6.128 16.717 1.00 0.00 -ATOM 735 C2 C3N 117 15.053 6.269 15.643 1.00 0.00 -ATOM 736 C3 C3N 117 14.647 6.583 14.303 1.00 0.00 -ATOM 737 H4 C3N 117 15.009 7.503 13.984 1.00 0.00 -ATOM 738 H5 C3N 117 15.047 5.882 13.574 1.00 0.00 -ATOM 739 H6 C3N 117 13.551 6.568 14.270 1.00 0.00 -TER -ATOM 740 N1 C3N 118 26.664 29.996 4.977 1.00 0.00 -ATOM 741 C2 C3N 118 26.562 29.014 5.498 1.00 0.00 -ATOM 742 C3 C3N 118 26.392 27.831 6.292 1.00 0.00 -ATOM 743 H4 C3N 118 25.456 27.784 6.739 1.00 0.00 -ATOM 744 H5 C3N 118 26.438 26.923 5.695 1.00 0.00 -ATOM 745 H6 C3N 118 27.183 27.818 7.052 1.00 0.00 -TER -ATOM 746 N1 C3N 119 27.556 21.044 18.177 1.00 0.00 -ATOM 747 C2 C3N 119 27.562 20.023 18.630 1.00 0.00 -ATOM 748 C3 C3N 119 27.679 18.762 19.304 1.00 0.00 -ATOM 749 H4 C3N 119 27.578 18.851 20.334 1.00 0.00 -ATOM 750 H5 C3N 119 26.887 18.070 19.027 1.00 0.00 -ATOM 751 H6 C3N 119 28.655 18.332 19.048 1.00 0.00 -TER -ATOM 752 N1 C3N 120 0.541 11.550 1.496 1.00 0.00 -ATOM 753 C2 C3N 120 1.123 10.623 1.277 1.00 0.00 -ATOM 754 C3 C3N 120 1.739 9.367 0.958 1.00 0.00 -ATOM 755 H4 C3N 120 1.505 9.041 0.000 1.00 0.00 -ATOM 756 H5 C3N 120 2.825 9.428 0.952 1.00 0.00 -ATOM 757 H6 C3N 120 1.413 8.632 1.705 1.00 0.00 -TER -ATOM 758 N1 C3N 121 16.330 5.032 25.594 1.00 0.00 -ATOM 759 C2 C3N 121 16.037 5.057 26.671 1.00 0.00 -ATOM 760 C3 C3N 121 15.804 5.124 28.085 1.00 0.00 -ATOM 761 H4 C3N 121 16.112 6.027 28.496 1.00 0.00 -ATOM 762 H5 C3N 121 14.747 5.076 28.333 1.00 0.00 -ATOM 763 H6 C3N 121 16.335 4.286 28.554 1.00 0.00 -TER -ATOM 764 N1 C3N 122 23.625 4.227 12.110 1.00 0.00 -ATOM 765 C2 C3N 122 24.299 3.659 11.425 1.00 0.00 -ATOM 766 C3 C3N 122 25.265 2.923 10.660 1.00 0.00 -ATOM 767 H4 C3N 122 25.553 2.042 11.128 1.00 0.00 -ATOM 768 H5 C3N 122 24.868 2.590 9.705 1.00 0.00 -ATOM 769 H6 C3N 122 26.132 3.574 10.496 1.00 0.00 -TER -ATOM 770 N1 C3N 123 26.032 6.390 28.704 1.00 0.00 -ATOM 771 C2 C3N 123 27.107 6.416 28.404 1.00 0.00 -ATOM 772 C3 C3N 123 28.508 6.327 28.105 1.00 0.00 -ATOM 773 H4 C3N 123 28.779 5.392 27.745 1.00 0.00 -ATOM 774 H5 C3N 123 28.805 7.006 27.309 1.00 0.00 -ATOM 775 H6 C3N 123 29.063 6.562 29.022 1.00 0.00 -TER -ATOM 776 N1 C3N 124 15.492 28.319 30.023 1.00 0.00 -ATOM 777 C2 C3N 124 16.447 27.821 29.728 1.00 0.00 -ATOM 778 C3 C3N 124 17.590 27.058 29.312 1.00 0.00 -ATOM 779 H4 C3N 124 17.490 26.687 28.348 1.00 0.00 -ATOM 780 H5 C3N 124 18.493 27.661 29.264 1.00 0.00 -ATOM 781 H6 C3N 124 17.727 26.239 30.028 1.00 0.00 -TER -ATOM 782 N1 C3N 125 20.719 25.290 12.509 1.00 0.00 -ATOM 783 C2 C3N 125 19.753 24.957 12.059 1.00 0.00 -ATOM 784 C3 C3N 125 18.492 24.673 11.435 1.00 0.00 -ATOM 785 H4 C3N 125 18.471 24.957 10.436 1.00 0.00 -ATOM 786 H5 C3N 125 18.277 23.608 11.404 1.00 0.00 -ATOM 787 H6 C3N 125 17.710 25.195 12.001 1.00 0.00 -TER -ATOM 788 N1 C3N 126 11.768 12.810 26.000 1.00 0.00 -ATOM 789 C2 C3N 126 11.859 12.371 27.022 1.00 0.00 -ATOM 790 C3 C3N 126 12.114 11.760 28.296 1.00 0.00 -ATOM 791 H4 C3N 126 12.993 12.101 28.731 1.00 0.00 -ATOM 792 H5 C3N 126 11.351 12.004 29.031 1.00 0.00 -ATOM 793 H6 C3N 126 12.153 10.674 28.147 1.00 0.00 -TER -ATOM 794 N1 C3N 127 2.979 14.817 20.885 1.00 0.00 -ATOM 795 C2 C3N 127 3.361 15.618 20.208 1.00 0.00 -ATOM 796 C3 C3N 127 3.827 16.553 19.224 1.00 0.00 -ATOM 797 H4 C3N 127 3.133 16.713 18.468 1.00 0.00 -ATOM 798 H5 C3N 127 3.989 17.544 19.639 1.00 0.00 -ATOM 799 H6 C3N 127 4.766 16.165 18.808 1.00 0.00 -TER -ATOM 800 N1 C3N 128 17.074 9.772 23.505 1.00 0.00 -ATOM 801 C2 C3N 128 16.977 10.740 24.052 1.00 0.00 -ATOM 802 C3 C3N 128 16.748 12.024 24.652 1.00 0.00 -ATOM 803 H4 C3N 128 15.746 12.188 24.867 1.00 0.00 -ATOM 804 H5 C3N 128 17.239 12.123 25.617 1.00 0.00 -ATOM 805 H6 C3N 128 17.125 12.790 23.962 1.00 0.00 -TER -ATOM 806 N1 C3N 129 12.380 18.106 19.774 1.00 0.00 -ATOM 807 C2 C3N 129 12.651 19.100 19.343 1.00 0.00 -ATOM 808 C3 C3N 129 13.125 20.310 18.734 1.00 0.00 -ATOM 809 H4 C3N 129 13.328 20.193 17.723 1.00 0.00 -ATOM 810 H5 C3N 129 12.381 21.103 18.757 1.00 0.00 -ATOM 811 H6 C3N 129 14.025 20.629 19.274 1.00 0.00 -TER -ATOM 812 N1 C3N 130 20.311 6.707 27.155 1.00 0.00 -ATOM 813 C2 C3N 130 20.748 7.714 26.951 1.00 0.00 -ATOM 814 C3 C3N 130 21.427 8.936 26.627 1.00 0.00 -ATOM 815 H4 C3N 130 21.679 8.996 25.622 1.00 0.00 -ATOM 816 H5 C3N 130 20.803 9.812 26.789 1.00 0.00 -ATOM 817 H6 C3N 130 22.325 8.999 27.254 1.00 0.00 -TER -ATOM 818 N1 C3N 131 21.536 6.629 6.172 1.00 0.00 -ATOM 819 C2 C3N 131 21.321 5.535 6.221 1.00 0.00 -ATOM 820 C3 C3N 131 20.940 4.162 6.387 1.00 0.00 -ATOM 821 H4 C3N 131 19.921 4.013 6.252 1.00 0.00 -ATOM 822 H5 C3N 131 21.395 3.513 5.643 1.00 0.00 -ATOM 823 H6 C3N 131 21.245 3.846 7.393 1.00 0.00 -TER -ATOM 824 N1 C3N 132 18.786 2.980 27.243 1.00 0.00 -ATOM 825 C2 C3N 132 19.560 3.125 28.035 1.00 0.00 -ATOM 826 C3 C3N 132 20.645 3.366 28.943 1.00 0.00 -ATOM 827 H4 C3N 132 20.980 4.348 28.909 1.00 0.00 -ATOM 828 H5 C3N 132 20.354 3.228 29.981 1.00 0.00 -ATOM 829 H6 C3N 132 21.458 2.674 28.689 1.00 0.00 -TER -ATOM 830 N1 C3N 133 17.583 28.522 9.536 1.00 0.00 -ATOM 831 C2 C3N 133 16.876 28.209 10.341 1.00 0.00 -ATOM 832 C3 C3N 133 15.860 27.796 11.268 1.00 0.00 -ATOM 833 H4 C3N 133 15.403 26.908 10.986 1.00 0.00 -ATOM 834 H5 C3N 133 16.265 27.577 12.253 1.00 0.00 -ATOM 835 H6 C3N 133 15.121 28.604 11.340 1.00 0.00 -TER -ATOM 836 N1 C3N 134 11.562 19.247 25.546 1.00 0.00 -ATOM 837 C2 C3N 134 10.936 19.392 26.459 1.00 0.00 -ATOM 838 C3 C3N 134 10.189 19.447 27.683 1.00 0.00 -ATOM 839 H4 C3N 134 10.794 19.358 28.522 1.00 0.00 -ATOM 840 H5 C3N 134 9.694 20.405 27.822 1.00 0.00 -ATOM 841 H6 C3N 134 9.443 18.643 27.659 1.00 0.00 -TER -ATOM 842 N1 C3N 135 20.974 22.015 5.240 1.00 0.00 -ATOM 843 C2 C3N 135 20.591 22.722 4.466 1.00 0.00 -ATOM 844 C3 C3N 135 19.976 23.648 3.558 1.00 0.00 -ATOM 845 H4 C3N 135 19.713 24.540 4.019 1.00 0.00 -ATOM 846 H5 C3N 135 20.651 23.957 2.763 1.00 0.00 -ATOM 847 H6 C3N 135 19.092 23.162 3.127 1.00 0.00 -TER -ATOM 848 N1 C3N 136 7.757 30.007 21.706 1.00 0.00 -ATOM 849 C2 C3N 136 7.136 29.656 20.847 1.00 0.00 -ATOM 850 C3 C3N 136 6.369 29.339 19.676 1.00 0.00 -ATOM 851 H4 C3N 136 6.921 29.435 18.802 1.00 0.00 -ATOM 852 H5 C3N 136 6.045 28.301 19.663 1.00 0.00 -ATOM 853 H6 C3N 136 5.496 30.002 19.654 1.00 0.00 -TER -ATOM 854 N1 C3N 137 21.148 22.100 18.770 1.00 0.00 -ATOM 855 C2 C3N 137 20.355 21.449 19.210 1.00 0.00 -ATOM 856 C3 C3N 137 19.244 20.666 19.669 1.00 0.00 -ATOM 857 H4 C3N 137 18.823 20.092 18.913 1.00 0.00 -ATOM 858 H5 C3N 137 19.535 19.933 20.418 1.00 0.00 -ATOM 859 H6 C3N 137 18.499 21.353 20.090 1.00 0.00 -TER -ATOM 860 N1 C3N 138 25.957 29.363 2.136 1.00 0.00 -ATOM 861 C2 C3N 138 25.367 28.525 2.581 1.00 0.00 -ATOM 862 C3 C3N 138 24.716 27.356 3.099 1.00 0.00 -ATOM 863 H4 C3N 138 25.343 26.787 3.700 1.00 0.00 -ATOM 864 H5 C3N 138 23.884 27.602 3.754 1.00 0.00 -ATOM 865 H6 C3N 138 24.358 26.764 2.247 1.00 0.00 -TER -ATOM 866 N1 C3N 139 16.226 2.866 26.603 1.00 0.00 -ATOM 867 C2 C3N 139 15.401 2.705 27.338 1.00 0.00 -ATOM 868 C3 C3N 139 14.339 2.649 28.302 1.00 0.00 -ATOM 869 H4 C3N 139 13.539 3.260 28.047 1.00 0.00 -ATOM 870 H5 C3N 139 13.895 1.658 28.371 1.00 0.00 -ATOM 871 H6 C3N 139 14.751 2.940 29.276 1.00 0.00 -TER -ATOM 872 N1 C3N 140 0.002 16.753 8.734 1.00 0.00 -ATOM 873 C2 C3N 140 0.284 16.044 9.549 1.00 0.00 -ATOM 874 C3 C3N 140 0.790 15.166 10.564 1.00 0.00 -ATOM 875 H4 C3N 140 1.443 15.645 11.215 1.00 0.00 -ATOM 876 H5 C3N 140 0.005 14.791 11.217 1.00 0.00 -ATOM 877 H6 C3N 140 1.291 14.327 10.065 1.00 0.00 -TER -ATOM 878 N1 C3N 141 3.628 11.748 0.866 1.00 0.00 -ATOM 879 C2 C3N 141 3.151 12.454 1.587 1.00 0.00 -ATOM 880 C3 C3N 141 2.640 13.314 2.616 1.00 0.00 -ATOM 881 H4 C3N 141 3.377 13.913 3.036 1.00 0.00 -ATOM 882 H5 C3N 141 1.913 14.028 2.236 1.00 0.00 -ATOM 883 H6 C3N 141 2.175 12.682 3.383 1.00 0.00 -TER -ATOM 884 N1 C3N 142 4.002 25.091 21.759 1.00 0.00 -ATOM 885 C2 C3N 142 3.311 25.477 20.971 1.00 0.00 -ATOM 886 C3 C3N 142 2.547 26.027 19.889 1.00 0.00 -ATOM 887 H4 C3N 142 2.876 25.696 18.961 1.00 0.00 -ATOM 888 H5 C3N 142 1.505 25.717 19.918 1.00 0.00 -ATOM 889 H6 C3N 142 2.611 27.121 19.952 1.00 0.00 -TER -ATOM 890 N1 C3N 143 18.153 23.797 8.596 1.00 0.00 -ATOM 891 C2 C3N 143 17.676 23.163 7.810 1.00 0.00 -ATOM 892 C3 C3N 143 16.986 22.471 6.759 1.00 0.00 -ATOM 893 H4 C3N 143 17.093 22.940 5.838 1.00 0.00 -ATOM 894 H5 C3N 143 17.385 21.474 6.588 1.00 0.00 -ATOM 895 H6 C3N 143 15.926 22.406 7.036 1.00 0.00 -TER -ATOM 896 N1 C3N 144 21.931 25.663 3.378 1.00 0.00 -ATOM 897 C2 C3N 144 21.790 26.350 2.510 1.00 0.00 -ATOM 898 C3 C3N 144 21.718 27.156 1.324 1.00 0.00 -ATOM 899 H4 C3N 144 21.569 26.589 0.467 1.00 0.00 -ATOM 900 H5 C3N 144 20.867 27.833 1.335 1.00 0.00 -ATOM 901 H6 C3N 144 22.650 27.730 1.249 1.00 0.00 -TER -ATOM 902 N1 C3N 145 5.271 25.785 3.732 1.00 0.00 -ATOM 903 C2 C3N 145 4.883 26.799 3.474 1.00 0.00 -ATOM 904 C3 C3N 145 4.492 28.109 3.037 1.00 0.00 -ATOM 905 H4 C3N 145 4.308 28.148 2.016 1.00 0.00 -ATOM 906 H5 C3N 145 3.553 28.430 3.480 1.00 0.00 -ATOM 907 H6 C3N 145 5.292 28.809 3.311 1.00 0.00 -TER -ATOM 908 N1 C3N 146 27.512 6.571 6.008 1.00 0.00 -ATOM 909 C2 C3N 146 26.999 7.301 5.338 1.00 0.00 -ATOM 910 C3 C3N 146 26.385 8.348 4.572 1.00 0.00 -ATOM 911 H4 C3N 146 27.053 9.104 4.326 1.00 0.00 -ATOM 912 H5 C3N 146 26.025 7.998 3.607 1.00 0.00 -ATOM 913 H6 C3N 146 25.548 8.749 5.159 1.00 0.00 -TER -ATOM 914 N1 C3N 147 13.786 5.551 20.573 1.00 0.00 -ATOM 915 C2 C3N 147 14.640 6.137 20.991 1.00 0.00 -ATOM 916 C3 C3N 147 15.632 6.983 21.589 1.00 0.00 -ATOM 917 H4 C3N 147 15.489 7.102 22.611 1.00 0.00 -ATOM 918 H5 C3N 147 16.632 6.563 21.516 1.00 0.00 -ATOM 919 H6 C3N 147 15.599 7.955 21.080 1.00 0.00 -TER -ATOM 920 N1 C3N 148 11.880 13.894 30.004 1.00 0.00 -ATOM 921 C2 C3N 148 12.513 14.298 29.178 1.00 0.00 -ATOM 922 C3 C3N 148 13.215 14.919 28.092 1.00 0.00 -ATOM 923 H4 C3N 148 13.317 15.944 28.218 1.00 0.00 -ATOM 924 H5 C3N 148 14.241 14.567 28.008 1.00 0.00 -ATOM 925 H6 C3N 148 12.669 14.697 27.166 1.00 0.00 -TER -ATOM 926 N1 C3N 149 22.765 4.916 3.271 1.00 0.00 -ATOM 927 C2 C3N 149 23.701 4.509 3.724 1.00 0.00 -ATOM 928 C3 C3N 149 24.927 4.125 4.363 1.00 0.00 -ATOM 929 H4 C3N 149 24.935 4.350 5.376 1.00 0.00 -ATOM 930 H5 C3N 149 25.088 3.050 4.337 1.00 0.00 -ATOM 931 H6 C3N 149 25.750 4.637 3.848 1.00 0.00 -TER -ATOM 932 N1 C3N 150 26.533 24.580 4.100 1.00 0.00 -ATOM 933 C2 C3N 150 26.908 25.270 3.307 1.00 0.00 -ATOM 934 C3 C3N 150 27.296 26.085 2.191 1.00 0.00 -ATOM 935 H4 C3N 150 26.484 26.539 1.730 1.00 0.00 -ATOM 936 H5 C3N 150 27.924 26.921 2.488 1.00 0.00 -ATOM 937 H6 C3N 150 27.836 25.448 1.479 1.00 0.00 -TER -ATOM 938 N1 C3N 151 3.011 24.217 13.032 1.00 0.00 -ATOM 939 C2 C3N 151 2.646 23.163 13.060 1.00 0.00 -ATOM 940 C3 C3N 151 2.226 21.795 12.953 1.00 0.00 -ATOM 941 H4 C3N 151 2.997 21.165 12.659 1.00 0.00 -ATOM 942 H5 C3N 151 1.907 21.384 13.908 1.00 0.00 -ATOM 943 H6 C3N 151 1.397 21.752 12.234 1.00 0.00 -TER -ATOM 944 N1 C3N 152 22.068 14.406 28.437 1.00 0.00 -ATOM 945 C2 C3N 152 21.858 13.589 27.705 1.00 0.00 -ATOM 946 C3 C3N 152 21.451 12.602 26.746 1.00 0.00 -ATOM 947 H4 C3N 152 21.120 13.025 25.857 1.00 0.00 -ATOM 948 H5 C3N 152 22.274 11.963 26.436 1.00 0.00 -ATOM 949 H6 C3N 152 20.659 11.995 27.202 1.00 0.00 -TER -ATOM 950 N1 C3N 153 13.241 5.505 1.971 1.00 0.00 -ATOM 951 C2 C3N 153 14.159 5.387 2.595 1.00 0.00 -ATOM 952 C3 C3N 153 15.411 5.194 3.269 1.00 0.00 -ATOM 953 H4 C3N 153 16.182 5.739 2.837 1.00 0.00 -ATOM 954 H5 C3N 153 15.387 5.552 4.296 1.00 0.00 -ATOM 955 H6 C3N 153 15.642 4.122 3.253 1.00 0.00 -TER -ATOM 956 N1 C3N 154 24.386 14.961 18.246 1.00 0.00 -ATOM 957 C2 C3N 154 23.651 14.791 19.069 1.00 0.00 -ATOM 958 C3 C3N 154 22.726 14.717 20.164 1.00 0.00 -ATOM 959 H4 C3N 154 21.984 15.441 20.106 1.00 0.00 -ATOM 960 H5 C3N 154 22.173 13.781 20.175 1.00 0.00 -ATOM 961 H6 C3N 154 23.296 14.824 21.095 1.00 0.00 -TER -ATOM 962 N1 C3N 155 23.634 17.625 12.979 1.00 0.00 -ATOM 963 C2 C3N 155 24.350 17.836 12.148 1.00 0.00 -ATOM 964 C3 C3N 155 25.354 18.182 11.183 1.00 0.00 -ATOM 965 H4 C3N 155 26.306 17.895 11.481 1.00 0.00 -ATOM 966 H5 C3N 155 25.213 17.666 10.237 1.00 0.00 -ATOM 967 H6 C3N 155 25.310 19.267 11.026 1.00 0.00 -TER -ATOM 968 N1 C3N 156 17.779 -0.001 7.667 1.00 0.00 -ATOM 969 C2 C3N 156 18.390 0.850 8.053 1.00 0.00 -ATOM 970 C3 C3N 156 19.047 1.999 8.608 1.00 0.00 -ATOM 971 H4 C3N 156 18.866 2.108 9.624 1.00 0.00 -ATOM 972 H5 C3N 156 20.130 1.926 8.546 1.00 0.00 -ATOM 973 H6 C3N 156 18.702 2.883 8.057 1.00 0.00 -TER -ATOM 974 N1 C3N 157 4.039 25.596 11.548 1.00 0.00 -ATOM 975 C2 C3N 157 4.585 24.636 11.391 1.00 0.00 -ATOM 976 C3 C3N 157 5.163 23.351 11.119 1.00 0.00 -ATOM 977 H4 C3N 157 5.125 23.104 10.111 1.00 0.00 -ATOM 978 H5 C3N 157 6.225 23.316 11.352 1.00 0.00 -ATOM 979 H6 C3N 157 4.626 22.605 11.718 1.00 0.00 -TER -ATOM 980 N1 C3N 158 29.972 25.072 14.941 1.00 0.00 -ATOM 981 C2 C3N 158 29.137 25.390 14.273 1.00 0.00 -ATOM 982 C3 C3N 158 27.968 25.747 13.520 1.00 0.00 -ATOM 983 H4 C3N 158 27.316 26.348 14.060 1.00 0.00 -ATOM 984 H5 C3N 158 28.207 26.348 12.645 1.00 0.00 -ATOM 985 H6 C3N 158 27.470 24.820 13.210 1.00 0.00 -TER -ATOM 986 N1 C3N 159 0.000 4.590 1.290 1.00 0.00 -ATOM 987 C2 C3N 159 0.366 3.676 1.816 1.00 0.00 -ATOM 988 C3 C3N 159 0.895 2.594 2.597 1.00 0.00 -ATOM 989 H4 C3N 159 0.583 2.629 3.587 1.00 0.00 -ATOM 990 H5 C3N 159 0.544 1.624 2.251 1.00 0.00 -ATOM 991 H6 C3N 159 1.989 2.637 2.536 1.00 0.00 -TER -ATOM 992 N1 C3N 160 10.234 21.837 18.399 1.00 0.00 -ATOM 993 C2 C3N 160 9.196 22.143 18.674 1.00 0.00 -ATOM 994 C3 C3N 160 7.889 22.667 18.954 1.00 0.00 -ATOM 995 H4 C3N 160 7.390 22.970 18.095 1.00 0.00 -ATOM 996 H5 C3N 160 7.228 21.919 19.386 1.00 0.00 -ATOM 997 H6 C3N 160 8.005 23.508 19.649 1.00 0.00 -TER -ATOM 998 N1 C3N 161 6.477 25.448 20.028 1.00 0.00 -ATOM 999 C2 C3N 161 7.402 26.064 20.131 1.00 0.00 -ATOM 1000 C3 C3N 161 8.548 26.928 20.138 1.00 0.00 -ATOM 1001 H4 C3N 161 8.287 27.933 20.108 1.00 0.00 -ATOM 1002 H5 C3N 161 9.127 26.840 21.055 1.00 0.00 -ATOM 1003 H6 C3N 161 9.173 26.666 19.276 1.00 0.00 -TER -ATOM 1004 N1 C3N 162 12.777 25.097 10.740 1.00 0.00 -ATOM 1005 C2 C3N 162 13.143 24.446 9.910 1.00 0.00 -ATOM 1006 C3 C3N 162 13.687 23.529 8.949 1.00 0.00 -ATOM 1007 H4 C3N 162 13.470 22.539 9.178 1.00 0.00 -ATOM 1008 H5 C3N 162 13.258 23.665 7.959 1.00 0.00 -ATOM 1009 H6 C3N 162 14.772 23.686 8.909 1.00 0.00 -TER -ATOM 1010 N1 C3N 163 18.104 22.695 26.938 1.00 0.00 -ATOM 1011 C2 C3N 163 17.896 22.893 28.017 1.00 0.00 -ATOM 1012 C3 C3N 163 17.778 23.140 29.425 1.00 0.00 -ATOM 1013 H4 C3N 163 18.354 23.946 29.736 1.00 0.00 -ATOM 1014 H5 C3N 163 16.767 23.418 29.713 1.00 0.00 -ATOM 1015 H6 C3N 163 18.078 22.226 29.954 1.00 0.00 -TER -ATOM 1016 N1 C3N 164 9.768 1.588 6.967 1.00 0.00 -ATOM 1017 C2 C3N 164 9.643 2.195 6.038 1.00 0.00 -ATOM 1018 C3 C3N 164 9.528 3.094 4.926 1.00 0.00 -ATOM 1019 H4 C3N 164 10.407 3.619 4.748 1.00 0.00 -ATOM 1020 H5 C3N 164 9.345 2.573 3.990 1.00 0.00 -ATOM 1021 H6 C3N 164 8.702 3.786 5.135 1.00 0.00 -TER -ATOM 1022 N1 C3N 165 25.764 15.161 27.837 1.00 0.00 -ATOM 1023 C2 C3N 165 26.608 15.460 28.503 1.00 0.00 -ATOM 1024 C3 C3N 165 27.671 15.987 29.312 1.00 0.00 -ATOM 1025 H4 C3N 165 27.356 16.762 29.926 1.00 0.00 -ATOM 1026 H5 C3N 165 28.065 15.250 30.008 1.00 0.00 -ATOM 1027 H6 C3N 165 28.469 16.328 28.640 1.00 0.00 -TER -ATOM 1028 N1 C3N 166 26.148 26.348 26.398 1.00 0.00 -ATOM 1029 C2 C3N 166 25.540 27.238 26.689 1.00 0.00 -ATOM 1030 C3 C3N 166 24.885 28.462 27.055 1.00 0.00 -ATOM 1031 H4 C3N 166 25.045 29.219 26.362 1.00 0.00 -ATOM 1032 H5 C3N 166 23.803 28.360 27.081 1.00 0.00 -ATOM 1033 H6 C3N 166 25.256 28.760 28.043 1.00 0.00 -TER -ATOM 1034 N1 C3N 167 1.200 21.485 18.838 1.00 0.00 -ATOM 1035 C2 C3N 167 1.273 21.921 17.813 1.00 0.00 -ATOM 1036 C3 C3N 167 1.408 22.342 16.447 1.00 0.00 -ATOM 1037 H4 C3N 167 0.843 21.764 15.796 1.00 0.00 -ATOM 1038 H5 C3N 167 1.034 23.350 16.287 1.00 0.00 -ATOM 1039 H6 C3N 167 2.472 22.293 16.182 1.00 0.00 -TER -ATOM 1040 N1 C3N 168 26.106 14.445 15.412 1.00 0.00 -ATOM 1041 C2 C3N 168 25.436 13.786 16.015 1.00 0.00 -ATOM 1042 C3 C3N 168 24.484 12.934 16.668 1.00 0.00 -ATOM 1043 H4 C3N 168 24.294 12.066 16.131 1.00 0.00 -ATOM 1044 H5 C3N 168 24.845 12.569 17.627 1.00 0.00 -ATOM 1045 H6 C3N 168 23.560 13.507 16.813 1.00 0.00 -TER -ATOM 1046 N1 C3N 169 19.339 8.238 9.162 1.00 0.00 -ATOM 1047 C2 C3N 169 18.335 8.150 9.642 1.00 0.00 -ATOM 1048 C3 C3N 169 17.036 7.899 10.199 1.00 0.00 -ATOM 1049 H4 C3N 169 17.005 7.022 10.753 1.00 0.00 -ATOM 1050 H5 C3N 169 16.736 8.664 10.911 1.00 0.00 -ATOM 1051 H6 C3N 169 16.317 7.858 9.372 1.00 0.00 -TER -ATOM 1052 N1 C3N 170 11.036 28.349 29.727 1.00 0.00 -ATOM 1053 C2 C3N 170 10.097 28.283 29.127 1.00 0.00 -ATOM 1054 C3 C3N 170 8.814 28.202 28.489 1.00 0.00 -ATOM 1055 H4 C3N 170 8.180 28.973 28.773 1.00 0.00 -ATOM 1056 H5 C3N 170 8.882 28.310 27.409 1.00 0.00 -ATOM 1057 H6 C3N 170 8.374 27.229 28.739 1.00 0.00 -TER -ATOM 1058 N1 C3N 171 21.824 12.405 7.123 1.00 0.00 -ATOM 1059 C2 C3N 171 21.449 12.381 6.072 1.00 0.00 -ATOM 1060 C3 C3N 171 20.965 12.502 4.727 1.00 0.00 -ATOM 1061 H4 C3N 171 21.573 13.105 4.139 1.00 0.00 -ATOM 1062 H5 C3N 171 20.962 11.550 4.201 1.00 0.00 -ATOM 1063 H6 C3N 171 19.947 12.907 4.769 1.00 0.00 -TER -ATOM 1064 N1 C3N 172 17.161 21.799 24.106 1.00 0.00 -ATOM 1065 C2 C3N 172 16.391 22.542 23.788 1.00 0.00 -ATOM 1066 C3 C3N 172 15.515 23.591 23.350 1.00 0.00 -ATOM 1067 H4 C3N 172 15.752 23.935 22.399 1.00 0.00 -ATOM 1068 H5 C3N 172 14.485 23.257 23.254 1.00 0.00 -ATOM 1069 H6 C3N 172 15.575 24.408 24.080 1.00 0.00 -TER -ATOM 1070 N1 C3N 173 12.385 8.221 25.583 1.00 0.00 -ATOM 1071 C2 C3N 173 13.282 8.080 26.232 1.00 0.00 -ATOM 1072 C3 C3N 173 14.370 7.772 27.117 1.00 0.00 -ATOM 1073 H4 C3N 173 14.753 6.820 26.958 1.00 0.00 -ATOM 1074 H5 C3N 173 15.226 8.424 26.961 1.00 0.00 -ATOM 1075 H6 C3N 173 14.006 7.874 28.147 1.00 0.00 -TER -ATOM 1076 N1 C3N 174 11.634 25.668 16.374 1.00 0.00 -ATOM 1077 C2 C3N 174 11.263 24.960 15.594 1.00 0.00 -ATOM 1078 C3 C3N 174 10.676 24.150 14.566 1.00 0.00 -ATOM 1079 H4 C3N 174 10.556 24.667 13.673 1.00 0.00 -ATOM 1080 H5 C3N 174 11.306 23.307 14.293 1.00 0.00 -ATOM 1081 H6 C3N 174 9.707 23.788 14.934 1.00 0.00 -TER -ATOM 1082 N1 C3N 175 13.430 9.405 21.023 1.00 0.00 -ATOM 1083 C2 C3N 175 12.380 9.645 21.318 1.00 0.00 -ATOM 1084 C3 C3N 175 11.048 9.853 21.810 1.00 0.00 -ATOM 1085 H4 C3N 175 11.032 10.101 22.818 1.00 0.00 -ATOM 1086 H5 C3N 175 10.557 10.695 21.330 1.00 0.00 -ATOM 1087 H6 C3N 175 10.475 8.935 21.630 1.00 0.00 -TER -ATOM 1088 N1 C3N 176 19.468 1.832 4.294 1.00 0.00 -ATOM 1089 C2 C3N 176 18.924 2.685 3.822 1.00 0.00 -ATOM 1090 C3 C3N 176 18.303 3.872 3.308 1.00 0.00 -ATOM 1091 H4 C3N 176 18.996 4.571 2.976 1.00 0.00 -ATOM 1092 H5 C3N 176 17.696 3.673 2.428 1.00 0.00 -ATOM 1093 H6 C3N 176 17.678 4.298 4.103 1.00 0.00 -TER -ATOM 1094 N1 C3N 177 2.619 10.900 23.857 1.00 0.00 -ATOM 1095 C2 C3N 177 3.108 11.386 22.979 1.00 0.00 -ATOM 1096 C3 C3N 177 3.705 12.144 21.916 1.00 0.00 -ATOM 1097 H4 C3N 177 4.423 12.811 22.259 1.00 0.00 -ATOM 1098 H5 C3N 177 4.250 11.515 21.216 1.00 0.00 -ATOM 1099 H6 C3N 177 2.903 12.677 21.391 1.00 0.00 -TER -ATOM 1100 N1 C3N 178 27.396 13.455 21.655 1.00 0.00 -ATOM 1101 C2 C3N 178 27.313 14.347 20.990 1.00 0.00 -ATOM 1102 C3 C3N 178 27.158 15.399 20.026 1.00 0.00 -ATOM 1103 H4 C3N 178 26.206 15.421 19.611 1.00 0.00 -ATOM 1104 H5 C3N 178 27.268 16.386 20.469 1.00 0.00 -ATOM 1105 H6 C3N 178 27.915 15.255 19.245 1.00 0.00 -TER -ATOM 1106 N1 C3N 179 18.620 13.901 1.705 1.00 0.00 -ATOM 1107 C2 C3N 179 18.599 12.801 1.891 1.00 0.00 -ATOM 1108 C3 C3N 179 18.703 11.404 2.205 1.00 0.00 -ATOM 1109 H4 C3N 179 18.815 11.233 3.223 1.00 0.00 -ATOM 1110 H5 C3N 179 17.800 10.855 1.950 1.00 0.00 -ATOM 1111 H6 C3N 179 19.556 10.996 1.649 1.00 0.00 -TER -ATOM 1112 N1 C3N 180 9.775 29.019 0.727 1.00 0.00 -ATOM 1113 C2 C3N 180 9.867 28.011 1.197 1.00 0.00 -ATOM 1114 C3 C3N 180 10.117 26.764 1.862 1.00 0.00 -ATOM 1115 H4 C3N 180 10.274 26.882 2.882 1.00 0.00 -ATOM 1116 H5 C3N 180 9.265 26.090 1.810 1.00 0.00 -ATOM 1117 H6 C3N 180 10.990 26.298 1.389 1.00 0.00 -TER -ATOM 1118 N1 C3N 181 13.686 26.834 17.856 1.00 0.00 -ATOM 1119 C2 C3N 181 14.222 25.980 18.336 1.00 0.00 -ATOM 1120 C3 C3N 181 15.005 24.986 19.013 1.00 0.00 -ATOM 1121 H4 C3N 181 15.086 25.170 20.032 1.00 0.00 -ATOM 1122 H5 C3N 181 14.552 23.999 18.964 1.00 0.00 -ATOM 1123 H6 C3N 181 15.998 24.963 18.546 1.00 0.00 -TER -ATOM 1124 N1 C3N 182 3.542 17.403 16.419 1.00 0.00 -ATOM 1125 C2 C3N 182 3.973 18.354 16.812 1.00 0.00 -ATOM 1126 C3 C3N 182 4.392 19.606 17.375 1.00 0.00 -ATOM 1127 H4 C3N 182 4.203 19.666 18.395 1.00 0.00 -ATOM 1128 H5 C3N 182 5.467 19.753 17.304 1.00 0.00 -ATOM 1129 H6 C3N 182 3.870 20.409 16.839 1.00 0.00 -TER -ATOM 1130 N1 C3N 183 22.027 1.876 4.317 1.00 0.00 -ATOM 1131 C2 C3N 183 22.665 1.706 5.217 1.00 0.00 -ATOM 1132 C3 C3N 183 23.461 1.634 6.409 1.00 0.00 -ATOM 1133 H4 C3N 183 22.943 1.949 7.252 1.00 0.00 -ATOM 1134 H5 C3N 183 23.751 0.615 6.651 1.00 0.00 -ATOM 1135 H6 C3N 183 24.357 2.249 6.254 1.00 0.00 -TER -ATOM 1136 N1 C3N 184 17.015 15.119 28.422 1.00 0.00 -ATOM 1137 C2 C3N 184 17.741 14.277 28.320 1.00 0.00 -ATOM 1138 C3 C3N 184 18.755 13.286 28.098 1.00 0.00 -ATOM 1139 H4 C3N 184 19.707 13.636 28.317 1.00 0.00 -ATOM 1140 H5 C3N 184 18.641 12.424 28.751 1.00 0.00 -ATOM 1141 H6 C3N 184 18.693 12.969 27.050 1.00 0.00 -TER -ATOM 1142 N1 C3N 185 15.640 8.559 24.651 1.00 0.00 -ATOM 1143 C2 C3N 185 15.005 9.313 24.125 1.00 0.00 -ATOM 1144 C3 C3N 185 14.100 10.279 23.573 1.00 0.00 -ATOM 1145 H4 C3N 185 13.958 11.095 24.200 1.00 0.00 -ATOM 1146 H5 C3N 185 14.478 10.723 22.655 1.00 0.00 -ATOM 1147 H6 C3N 185 13.146 9.774 23.376 1.00 0.00 -TER -ATOM 1148 N1 C3N 186 5.065 26.855 20.998 1.00 0.00 -ATOM 1149 C2 C3N 186 4.903 27.846 21.485 1.00 0.00 -ATOM 1150 C3 C3N 186 4.562 29.067 22.159 1.00 0.00 -ATOM 1151 H4 C3N 186 4.324 28.915 23.158 1.00 0.00 -ATOM 1152 H5 C3N 186 5.394 29.766 22.195 1.00 0.00 -ATOM 1153 H6 C3N 186 3.717 29.521 21.627 1.00 0.00 -TER -ATOM 1154 N1 C3N 187 5.154 23.312 2.405 1.00 0.00 -ATOM 1155 C2 C3N 187 5.278 22.309 2.880 1.00 0.00 -ATOM 1156 C3 C3N 187 5.476 21.093 3.616 1.00 0.00 -ATOM 1157 H4 C3N 187 4.922 21.066 4.494 1.00 0.00 -ATOM 1158 H5 C3N 187 5.135 20.217 3.069 1.00 0.00 -ATOM 1159 H6 C3N 187 6.548 21.001 3.834 1.00 0.00 -TER -ATOM 1160 N1 C3N 188 10.021 6.269 16.943 1.00 0.00 -ATOM 1161 C2 C3N 188 9.350 7.028 16.473 1.00 0.00 -ATOM 1162 C3 C3N 188 8.570 8.108 15.940 1.00 0.00 -ATOM 1163 H4 C3N 188 9.153 8.819 15.458 1.00 0.00 -ATOM 1164 H5 C3N 188 7.877 7.778 15.170 1.00 0.00 -ATOM 1165 H6 C3N 188 8.015 8.564 16.769 1.00 0.00 -TER -ATOM 1166 N1 C3N 189 2.412 29.559 9.521 1.00 0.00 -ATOM 1167 C2 C3N 189 3.232 28.898 9.892 1.00 0.00 -ATOM 1168 C3 C3N 189 4.179 27.943 10.392 1.00 0.00 -ATOM 1169 H4 C3N 189 4.135 27.038 9.885 1.00 0.00 -ATOM 1170 H5 C3N 189 5.207 28.268 10.251 1.00 0.00 -ATOM 1171 H6 C3N 189 3.978 27.796 11.460 1.00 0.00 -TER -ATOM 1172 N1 C3N 190 19.165 29.946 4.651 1.00 0.00 -ATOM 1173 C2 C3N 190 19.136 28.978 4.096 1.00 0.00 -ATOM 1174 C3 C3N 190 18.957 27.767 3.347 1.00 0.00 -ATOM 1175 H4 C3N 190 18.630 27.945 2.377 1.00 0.00 -ATOM 1176 H5 C3N 190 19.889 27.224 3.209 1.00 0.00 -ATOM 1177 H6 C3N 190 18.236 27.140 3.887 1.00 0.00 -TER -ATOM 1178 N1 C3N 191 0.616 27.212 9.138 1.00 0.00 -ATOM 1179 C2 C3N 191 0.575 26.451 9.954 1.00 0.00 -ATOM 1180 C3 C3N 191 0.591 25.575 11.091 1.00 0.00 -ATOM 1181 H4 C3N 191 0.158 26.006 11.930 1.00 0.00 -ATOM 1182 H5 C3N 191 0.000 24.676 10.928 1.00 0.00 -ATOM 1183 H6 C3N 191 1.634 25.303 11.292 1.00 0.00 -TER -ATOM 1184 N1 C3N 192 20.278 3.233 21.634 1.00 0.00 -ATOM 1185 C2 C3N 192 20.436 4.074 20.918 1.00 0.00 -ATOM 1186 C3 C3N 192 20.532 5.093 19.912 1.00 0.00 -ATOM 1187 H4 C3N 192 19.616 5.538 19.709 1.00 0.00 -ATOM 1188 H5 C3N 192 21.159 5.925 20.224 1.00 0.00 -ATOM 1189 H6 C3N 192 20.947 4.634 19.006 1.00 0.00 -TER -ATOM 1190 N1 C3N 193 10.220 6.407 21.517 1.00 0.00 -ATOM 1191 C2 C3N 193 11.101 5.855 21.926 1.00 0.00 -ATOM 1192 C3 C3N 193 12.213 5.225 22.578 1.00 0.00 -ATOM 1193 H4 C3N 193 11.952 4.807 23.492 1.00 0.00 -ATOM 1194 H5 C3N 193 12.602 4.383 22.011 1.00 0.00 -ATOM 1195 H6 C3N 193 12.998 5.980 22.710 1.00 0.00 -TER -ATOM 1196 N1 C3N 194 12.766 20.425 21.095 1.00 0.00 -ATOM 1197 C2 C3N 194 12.475 21.492 20.947 1.00 0.00 -ATOM 1198 C3 C3N 194 12.156 22.851 20.615 1.00 0.00 -ATOM 1199 H4 C3N 194 11.583 22.926 19.752 1.00 0.00 -ATOM 1200 H5 C3N 194 11.541 23.329 21.374 1.00 0.00 -ATOM 1201 H6 C3N 194 13.099 23.400 20.500 1.00 0.00 -TER -ATOM 1202 N1 C3N 195 10.482 2.670 15.065 1.00 0.00 -ATOM 1203 C2 C3N 195 11.050 1.953 14.425 1.00 0.00 -ATOM 1204 C3 C3N 195 11.903 1.114 13.633 1.00 0.00 -ATOM 1205 H4 C3N 195 12.720 0.760 14.168 1.00 0.00 -ATOM 1206 H5 C3N 195 11.401 0.209 13.301 1.00 0.00 -ATOM 1207 H6 C3N 195 12.235 1.695 12.764 1.00 0.00 -TER -ATOM 1208 N1 C3N 196 8.149 6.047 18.336 1.00 0.00 -ATOM 1209 C2 C3N 196 8.199 5.092 17.761 1.00 0.00 -ATOM 1210 C3 C3N 196 8.116 3.882 16.994 1.00 0.00 -ATOM 1211 H4 C3N 196 7.723 4.040 16.045 1.00 0.00 -ATOM 1212 H5 C3N 196 9.093 3.448 16.798 1.00 0.00 -ATOM 1213 H6 C3N 196 7.497 3.170 17.553 1.00 0.00 -TER -ATOM 1214 N1 C3N 197 14.654 15.571 -0.002 1.00 0.00 -ATOM 1215 C2 C3N 197 15.723 15.805 0.223 1.00 0.00 -ATOM 1216 C3 C3N 197 17.045 16.232 0.580 1.00 0.00 -ATOM 1217 H4 C3N 197 17.141 16.419 1.597 1.00 0.00 -ATOM 1218 H5 C3N 197 17.793 15.466 0.388 1.00 0.00 -ATOM 1219 H6 C3N 197 17.278 17.133 -0.001 1.00 0.00 -TER -ATOM 1220 N1 C3N 198 11.539 7.517 23.300 1.00 0.00 -ATOM 1221 C2 C3N 198 10.762 8.134 23.812 1.00 0.00 -ATOM 1222 C3 C3N 198 9.665 8.817 24.437 1.00 0.00 -ATOM 1223 H4 C3N 198 9.186 8.231 25.148 1.00 0.00 -ATOM 1224 H5 C3N 198 9.988 9.691 24.998 1.00 0.00 -ATOM 1225 H6 C3N 198 8.963 9.118 23.649 1.00 0.00 -TER -ATOM 1226 N1 C3N 199 18.854 23.141 24.449 1.00 0.00 -ATOM 1227 C2 C3N 199 19.080 24.084 23.895 1.00 0.00 -ATOM 1228 C3 C3N 199 19.493 25.225 23.129 1.00 0.00 -ATOM 1229 H4 C3N 199 19.626 25.001 22.124 1.00 0.00 -ATOM 1230 H5 C3N 199 18.742 26.011 23.120 1.00 0.00 -ATOM 1231 H6 C3N 199 20.425 25.605 23.565 1.00 0.00 -TER -ATOM 1232 N1 C3N 200 3.978 3.190 1.101 1.00 0.00 -ATOM 1233 C2 C3N 200 4.268 3.438 2.150 1.00 0.00 -ATOM 1234 C3 C3N 200 4.546 3.875 3.489 1.00 0.00 -ATOM 1235 H4 C3N 200 3.684 3.977 4.059 1.00 0.00 -ATOM 1236 H5 C3N 200 5.138 3.152 4.045 1.00 0.00 -ATOM 1237 H6 C3N 200 5.083 4.829 3.427 1.00 0.00 -TER -ATOM 1238 N1 C3N 201 23.093 23.239 9.851 1.00 0.00 -ATOM 1239 C2 C3N 201 22.104 22.860 10.202 1.00 0.00 -ATOM 1240 C3 C3N 201 20.784 22.516 10.649 1.00 0.00 -ATOM 1241 H4 C3N 201 20.044 22.867 10.010 1.00 0.00 -ATOM 1242 H5 C3N 201 20.620 21.441 10.666 1.00 0.00 -ATOM 1243 H6 C3N 201 20.651 22.929 11.656 1.00 0.00 -TER -ATOM 1244 N1 C3N 202 9.765 13.553 26.870 1.00 0.00 -ATOM 1245 C2 C3N 202 9.468 14.601 27.114 1.00 0.00 -ATOM 1246 C3 C3N 202 9.113 15.981 27.281 1.00 0.00 -ATOM 1247 H4 C3N 202 8.382 16.287 26.611 1.00 0.00 -ATOM 1248 H5 C3N 202 8.669 16.179 28.254 1.00 0.00 -ATOM 1249 H6 C3N 202 10.023 16.581 27.159 1.00 0.00 -TER -ATOM 1250 N1 C3N 203 7.671 26.384 3.694 1.00 0.00 -ATOM 1251 C2 C3N 203 7.231 26.225 2.680 1.00 0.00 -ATOM 1252 C3 C3N 203 6.541 25.967 1.448 1.00 0.00 -ATOM 1253 H4 C3N 203 5.609 26.423 1.413 1.00 0.00 -ATOM 1254 H5 C3N 203 7.063 26.380 0.588 1.00 0.00 -ATOM 1255 H6 C3N 203 6.442 24.880 1.338 1.00 0.00 -TER -ATOM 1256 N1 C3N 204 13.168 25.335 14.429 1.00 0.00 -ATOM 1257 C2 C3N 204 13.857 26.135 14.793 1.00 0.00 -ATOM 1258 C3 C3N 204 14.633 27.261 15.229 1.00 0.00 -ATOM 1259 H4 C3N 204 14.142 27.826 15.948 1.00 0.00 -ATOM 1260 H5 C3N 204 15.555 26.962 15.722 1.00 0.00 -ATOM 1261 H6 C3N 204 14.863 27.873 14.349 1.00 0.00 -TER -ATOM 1262 N1 C3N 205 0.162 8.259 20.004 1.00 0.00 -ATOM 1263 C2 C3N 205 0.963 8.799 20.562 1.00 0.00 -ATOM 1264 C3 C3N 205 1.883 9.577 21.343 1.00 0.00 -ATOM 1265 H4 C3N 205 1.656 9.562 22.356 1.00 0.00 -ATOM 1266 H5 C3N 205 2.896 9.185 21.300 1.00 0.00 -ATOM 1267 H6 C3N 205 1.866 10.605 20.960 1.00 0.00 -TER -ATOM 1268 N1 C3N 206 5.854 28.321 25.732 1.00 0.00 -ATOM 1269 C2 C3N 206 6.059 27.829 24.751 1.00 0.00 -ATOM 1270 C3 C3N 206 6.463 27.250 23.502 1.00 0.00 -ATOM 1271 H4 C3N 206 7.303 26.647 23.597 1.00 0.00 -ATOM 1272 H5 C3N 206 5.710 26.581 23.093 1.00 0.00 -ATOM 1273 H6 C3N 206 6.655 28.069 22.797 1.00 0.00 -TER -ATOM 1274 N1 C3N 207 11.943 15.576 22.144 1.00 0.00 -ATOM 1275 C2 C3N 207 11.294 16.447 22.402 1.00 0.00 -ATOM 1276 C3 C3N 207 10.574 17.655 22.686 1.00 0.00 -ATOM 1277 H4 C3N 207 10.509 18.282 21.861 1.00 0.00 -ATOM 1278 H5 C3N 207 9.535 17.465 22.948 1.00 0.00 -ATOM 1279 H6 C3N 207 11.080 18.163 23.517 1.00 0.00 -TER -ATOM 1280 N1 C3N 208 0.002 6.164 12.841 1.00 0.00 -ATOM 1281 C2 C3N 208 1.090 6.303 12.633 1.00 0.00 -ATOM 1282 C3 C3N 208 2.467 6.399 12.239 1.00 0.00 -ATOM 1283 H4 C3N 208 2.579 6.771 11.276 1.00 0.00 -ATOM 1284 H5 C3N 208 3.024 7.103 12.853 1.00 0.00 -ATOM 1285 H6 C3N 208 2.912 5.400 12.321 1.00 0.00 -TER -ATOM 1286 N1 C3N 209 20.196 28.216 17.156 1.00 0.00 -ATOM 1287 C2 C3N 209 19.133 28.076 16.844 1.00 0.00 -ATOM 1288 C3 C3N 209 17.757 27.790 16.551 1.00 0.00 -ATOM 1289 H4 C3N 209 17.148 27.874 17.387 1.00 0.00 -ATOM 1290 H5 C3N 209 17.328 28.500 15.848 1.00 0.00 -ATOM 1291 H6 C3N 209 17.704 26.777 16.135 1.00 0.00 -TER -ATOM 1292 N1 C3N 210 23.183 9.752 24.201 1.00 0.00 -ATOM 1293 C2 C3N 210 23.238 8.640 24.109 1.00 0.00 -ATOM 1294 C3 C3N 210 23.157 7.214 23.969 1.00 0.00 -ATOM 1295 H4 C3N 210 22.692 6.928 23.086 1.00 0.00 -ATOM 1296 H5 C3N 210 24.138 6.749 23.907 1.00 0.00 -ATOM 1297 H6 C3N 210 22.613 6.821 24.836 1.00 0.00 -TER -ATOM 1298 N1 C3N 211 3.708 17.756 9.302 1.00 0.00 -ATOM 1299 C2 C3N 211 3.789 16.783 9.845 1.00 0.00 -ATOM 1300 C3 C3N 211 3.977 15.485 10.426 1.00 0.00 -ATOM 1301 H4 C3N 211 4.979 15.223 10.499 1.00 0.00 -ATOM 1302 H5 C3N 211 3.623 15.436 11.453 1.00 0.00 -ATOM 1303 H6 C3N 211 3.433 14.758 9.809 1.00 0.00 -TER -ATOM 1304 N1 C3N 212 -0.001 19.306 29.700 1.00 0.00 -ATOM 1305 C2 C3N 212 0.495 19.179 28.708 1.00 0.00 -ATOM 1306 C3 C3N 212 1.116 18.865 27.452 1.00 0.00 -ATOM 1307 H4 C3N 212 0.518 18.264 26.853 1.00 0.00 -ATOM 1308 H5 C3N 212 1.285 19.750 26.843 1.00 0.00 -ATOM 1309 H6 C3N 212 2.072 18.370 27.663 1.00 0.00 -TER -ATOM 1310 N1 C3N 213 9.935 30.014 26.514 1.00 0.00 -ATOM 1311 C2 C3N 213 9.630 29.617 25.516 1.00 0.00 -ATOM 1312 C3 C3N 213 9.100 29.157 24.264 1.00 0.00 -ATOM 1313 H4 C3N 213 8.630 29.914 23.731 1.00 0.00 -ATOM 1314 H5 C3N 213 9.877 28.810 23.588 1.00 0.00 -ATOM 1315 H6 C3N 213 8.397 28.342 24.475 1.00 0.00 -TER -ATOM 1316 N1 C3N 214 9.649 29.884 20.584 1.00 0.00 -ATOM 1317 C2 C3N 214 9.531 29.661 19.497 1.00 0.00 -ATOM 1318 C3 C3N 214 9.415 29.231 18.132 1.00 0.00 -ATOM 1319 H4 C3N 214 8.766 28.428 18.023 1.00 0.00 -ATOM 1320 H5 C3N 214 8.985 29.998 17.492 1.00 0.00 -ATOM 1321 H6 C3N 214 10.418 28.967 17.775 1.00 0.00 -TER -ATOM 1322 N1 C3N 215 4.241 13.016 8.714 1.00 0.00 -ATOM 1323 C2 C3N 215 3.261 13.240 8.227 1.00 0.00 -ATOM 1324 C3 C3N 215 1.966 13.382 7.626 1.00 0.00 -ATOM 1325 H4 C3N 215 1.200 13.077 8.257 1.00 0.00 -ATOM 1326 H5 C3N 215 1.722 14.419 7.409 1.00 0.00 -ATOM 1327 H6 C3N 215 1.957 12.795 6.699 1.00 0.00 -TER -ATOM 1328 N1 C3N 216 18.169 24.419 15.129 1.00 0.00 -ATOM 1329 C2 C3N 216 19.110 24.996 15.295 1.00 0.00 -ATOM 1330 C3 C3N 216 20.237 25.833 15.592 1.00 0.00 -ATOM 1331 H4 C3N 216 20.370 25.973 16.612 1.00 0.00 -ATOM 1332 H5 C3N 216 21.177 25.392 15.268 1.00 0.00 -ATOM 1333 H6 C3N 216 20.085 26.796 15.088 1.00 0.00 -TER -ATOM 1334 N1 C3N 217 2.613 9.209 12.213 1.00 0.00 -ATOM 1335 C2 C3N 217 3.660 9.415 11.886 1.00 0.00 -ATOM 1336 C3 C3N 217 5.018 9.531 11.436 1.00 0.00 -ATOM 1337 H4 C3N 217 5.158 9.133 10.487 1.00 0.00 -ATOM 1338 H5 C3N 217 5.331 10.567 11.330 1.00 0.00 -ATOM 1339 H6 C3N 217 5.660 9.021 12.166 1.00 0.00 -TER -ATOM 1340 N1 C3N 218 29.013 26.389 25.378 1.00 0.00 -ATOM 1341 C2 C3N 218 28.671 27.178 26.090 1.00 0.00 -ATOM 1342 C3 C3N 218 28.328 28.286 26.935 1.00 0.00 -ATOM 1343 H4 C3N 218 28.040 29.124 26.394 1.00 0.00 -ATOM 1344 H5 C3N 218 27.465 28.075 27.563 1.00 0.00 -ATOM 1345 H6 C3N 218 29.198 28.513 27.563 1.00 0.00 -TER -ATOM 1346 N1 C3N 219 27.386 3.591 15.537 1.00 0.00 -ATOM 1347 C2 C3N 219 26.730 2.998 16.218 1.00 0.00 -ATOM 1348 C3 C3N 219 25.913 2.116 17.003 1.00 0.00 -ATOM 1349 H4 C3N 219 26.425 1.265 17.305 1.00 0.00 -ATOM 1350 H5 C3N 219 25.595 2.571 17.939 1.00 0.00 -ATOM 1351 H6 C3N 219 25.036 1.845 16.403 1.00 0.00 -TER -ATOM 1352 N1 C3N 220 22.930 26.425 14.365 1.00 0.00 -ATOM 1353 C2 C3N 220 22.696 27.496 14.571 1.00 0.00 -ATOM 1354 C3 C3N 220 22.376 28.834 14.981 1.00 0.00 -ATOM 1355 H4 C3N 220 22.978 29.165 15.759 1.00 0.00 -ATOM 1356 H5 C3N 220 22.551 29.561 14.192 1.00 0.00 -ATOM 1357 H6 C3N 220 21.320 28.852 15.277 1.00 0.00 -TER -ATOM 1358 N1 C3N 221 26.476 12.928 12.764 1.00 0.00 -ATOM 1359 C2 C3N 221 26.302 14.025 12.655 1.00 0.00 -ATOM 1360 C3 C3N 221 26.204 15.439 12.430 1.00 0.00 -ATOM 1361 H4 C3N 221 26.217 15.682 11.420 1.00 0.00 -ATOM 1362 H5 C3N 221 25.260 15.849 12.781 1.00 0.00 -ATOM 1363 H6 C3N 221 27.038 15.923 12.953 1.00 0.00 -TER -ATOM 1364 N1 C3N 222 21.400 24.652 28.460 1.00 0.00 -ATOM 1365 C2 C3N 222 22.094 23.797 28.638 1.00 0.00 -ATOM 1366 C3 C3N 222 23.050 22.781 28.977 1.00 0.00 -ATOM 1367 H4 C3N 222 23.030 22.538 29.986 1.00 0.00 -ATOM 1368 H5 C3N 222 22.844 21.837 28.479 1.00 0.00 -ATOM 1369 H6 C3N 222 24.044 23.145 28.688 1.00 0.00 -TER -ATOM 1370 N1 C3N 223 15.727 6.714 7.349 1.00 0.00 -ATOM 1371 C2 C3N 223 15.964 7.644 6.779 1.00 0.00 -ATOM 1372 C3 C3N 223 16.403 8.778 6.016 1.00 0.00 -ATOM 1373 H4 C3N 223 16.722 8.516 5.064 1.00 0.00 -ATOM 1374 H5 C3N 223 15.601 9.489 5.833 1.00 0.00 -ATOM 1375 H6 C3N 223 17.213 9.266 6.573 1.00 0.00 -TER -ATOM 1376 N1 C3N 224 21.226 13.794 16.031 1.00 0.00 -ATOM 1377 C2 C3N 224 20.782 14.582 16.687 1.00 0.00 -ATOM 1378 C3 C3N 224 20.351 15.609 17.591 1.00 0.00 -ATOM 1379 H4 C3N 224 20.929 16.469 17.520 1.00 0.00 -ATOM 1380 H5 C3N 224 19.344 15.957 17.371 1.00 0.00 -ATOM 1381 H6 C3N 224 20.389 15.201 18.609 1.00 0.00 -TER -ATOM 1382 N1 C3N 225 13.689 25.458 26.302 1.00 0.00 -ATOM 1383 C2 C3N 225 14.323 24.569 26.536 1.00 0.00 -ATOM 1384 C3 C3N 225 15.076 23.361 26.713 1.00 0.00 -ATOM 1385 H4 C3N 225 15.617 23.102 25.865 1.00 0.00 -ATOM 1386 H5 C3N 225 15.837 23.458 27.484 1.00 0.00 -ATOM 1387 H6 C3N 225 14.374 22.562 26.981 1.00 0.00 -TER -ATOM 1388 N1 C3N 226 0.280 10.312 11.773 1.00 0.00 -ATOM 1389 C2 C3N 226 0.629 10.033 12.797 1.00 0.00 -ATOM 1390 C3 C3N 226 0.974 9.564 14.108 1.00 0.00 -ATOM 1391 H4 C3N 226 1.205 8.552 14.120 1.00 0.00 -ATOM 1392 H5 C3N 226 1.873 10.039 14.494 1.00 0.00 -ATOM 1393 H6 C3N 226 0.128 9.774 14.775 1.00 0.00 -TER -ATOM 1394 N1 C3N 227 23.129 12.856 1.780 1.00 0.00 -ATOM 1395 C2 C3N 227 23.468 13.713 2.410 1.00 0.00 -ATOM 1396 C3 C3N 227 23.838 14.905 3.118 1.00 0.00 -ATOM 1397 H4 C3N 227 23.023 15.515 3.323 1.00 0.00 -ATOM 1398 H5 C3N 227 24.252 14.691 4.101 1.00 0.00 -ATOM 1399 H6 C3N 227 24.578 15.442 2.512 1.00 0.00 -TER -ATOM 1400 N1 C3N 228 3.730 7.607 6.881 1.00 0.00 -ATOM 1401 C2 C3N 228 4.646 7.015 6.646 1.00 0.00 -ATOM 1402 C3 C3N 228 5.749 6.132 6.394 1.00 0.00 -ATOM 1403 H4 C3N 228 5.483 5.323 5.800 1.00 0.00 -ATOM 1404 H5 C3N 228 6.545 6.614 5.831 1.00 0.00 -ATOM 1405 H6 C3N 228 6.134 5.789 7.362 1.00 0.00 -TER -ATOM 1406 N1 C3N 229 8.822 9.868 3.226 1.00 0.00 -ATOM 1407 C2 C3N 229 9.145 10.177 2.202 1.00 0.00 -ATOM 1408 C3 C3N 229 9.568 10.715 0.941 1.00 0.00 -ATOM 1409 H4 C3N 229 10.454 11.251 1.015 1.00 0.00 -ATOM 1410 H5 C3N 229 9.797 9.938 0.216 1.00 0.00 -ATOM 1411 H6 C3N 229 8.762 11.354 0.559 1.00 0.00 -TER -ATOM 1412 N1 C3N 230 25.635 30.033 22.513 1.00 0.00 -ATOM 1413 C2 C3N 230 25.111 29.210 23.056 1.00 0.00 -ATOM 1414 C3 C3N 230 24.445 28.240 23.878 1.00 0.00 -ATOM 1415 H4 C3N 230 23.609 28.631 24.355 1.00 0.00 -ATOM 1416 H5 C3N 230 24.047 27.410 23.299 1.00 0.00 -ATOM 1417 H6 C3N 230 25.168 27.867 24.614 1.00 0.00 -TER -ATOM 1418 N1 C3N 231 1.187 7.825 6.061 1.00 0.00 -ATOM 1419 C2 C3N 231 1.880 7.330 5.339 1.00 0.00 -ATOM 1420 C3 C3N 231 2.708 6.562 4.454 1.00 0.00 -ATOM 1421 H4 C3N 231 2.153 5.956 3.818 1.00 0.00 -ATOM 1422 H5 C3N 231 3.282 7.189 3.777 1.00 0.00 -ATOM 1423 H6 C3N 231 3.387 5.956 5.067 1.00 0.00 -TER -ATOM 1424 N1 C3N 232 25.834 4.617 30.000 1.00 0.00 -ATOM 1425 C2 C3N 232 25.132 4.290 29.196 1.00 0.00 -ATOM 1426 C3 C3N 232 24.118 3.886 28.264 1.00 0.00 -ATOM 1427 H4 C3N 232 23.353 4.584 28.182 1.00 0.00 -ATOM 1428 H5 C3N 232 24.499 3.802 27.249 1.00 0.00 -ATOM 1429 H6 C3N 232 23.722 2.918 28.595 1.00 0.00 -TER -ATOM 1430 N1 C3N 233 24.553 12.596 8.089 1.00 0.00 -ATOM 1431 C2 C3N 233 25.289 12.086 8.756 1.00 0.00 -ATOM 1432 C3 C3N 233 26.310 11.562 9.618 1.00 0.00 -ATOM 1433 H4 C3N 233 26.434 12.131 10.478 1.00 0.00 -ATOM 1434 H5 C3N 233 26.064 10.573 9.997 1.00 0.00 -ATOM 1435 H6 C3N 233 27.245 11.520 9.046 1.00 0.00 -TER -ATOM 1436 N1 C3N 234 11.855 25.352 28.405 1.00 0.00 -ATOM 1437 C2 C3N 234 12.937 25.536 28.612 1.00 0.00 -ATOM 1438 C3 C3N 234 14.282 25.871 28.985 1.00 0.00 -ATOM 1439 H4 C3N 234 14.453 25.753 30.002 1.00 0.00 -ATOM 1440 H5 C3N 234 15.015 25.215 28.522 1.00 0.00 -ATOM 1441 H6 C3N 234 14.467 26.909 28.681 1.00 0.00 -TER -ATOM 1442 N1 C3N 235 5.211 27.254 17.918 1.00 0.00 -ATOM 1443 C2 C3N 235 5.551 26.306 17.435 1.00 0.00 -ATOM 1444 C3 C3N 235 5.842 25.053 16.801 1.00 0.00 -ATOM 1445 H4 C3N 235 5.359 24.948 15.888 1.00 0.00 -ATOM 1446 H5 C3N 235 6.895 24.952 16.548 1.00 0.00 -ATOM 1447 H6 C3N 235 5.546 24.250 17.487 1.00 0.00 -TER -ATOM 1448 N1 C3N 236 6.750 17.265 11.101 1.00 0.00 -ATOM 1449 C2 C3N 236 6.748 16.561 11.967 1.00 0.00 -ATOM 1450 C3 C3N 236 6.611 15.607 13.031 1.00 0.00 -ATOM 1451 H4 C3N 236 6.428 14.647 12.682 1.00 0.00 -ATOM 1452 H5 C3N 236 7.524 15.501 13.612 1.00 0.00 -ATOM 1453 H6 C3N 236 5.793 15.943 13.681 1.00 0.00 -TER -ATOM 1454 N1 C3N 237 17.810 6.491 12.735 1.00 0.00 -ATOM 1455 C2 C3N 237 18.372 7.455 12.683 1.00 0.00 -ATOM 1456 C3 C3N 237 19.212 8.618 12.675 1.00 0.00 -ATOM 1457 H4 C3N 237 20.111 8.455 12.182 1.00 0.00 -ATOM 1458 H5 C3N 237 18.766 9.447 12.131 1.00 0.00 -ATOM 1459 H6 C3N 237 19.392 8.911 13.717 1.00 0.00 -TER -ATOM 1460 N1 C3N 238 13.912 29.860 27.013 1.00 0.00 -ATOM 1461 C2 C3N 238 13.609 29.759 28.082 1.00 0.00 -ATOM 1462 C3 C3N 238 13.356 29.568 29.482 1.00 0.00 -ATOM 1463 H4 C3N 238 14.083 30.007 30.080 1.00 0.00 -ATOM 1464 H5 C3N 238 12.434 30.047 29.805 1.00 0.00 -ATOM 1465 H6 C3N 238 13.301 28.489 29.671 1.00 0.00 -TER -ATOM 1466 N1 C3N 239 26.527 10.416 12.442 1.00 0.00 -ATOM 1467 C2 C3N 239 25.576 10.940 12.182 1.00 0.00 -ATOM 1468 C3 C3N 239 24.400 11.725 11.938 1.00 0.00 -ATOM 1469 H4 C3N 239 24.624 12.682 11.602 1.00 0.00 -ATOM 1470 H5 C3N 239 23.783 11.311 11.144 1.00 0.00 -ATOM 1471 H6 C3N 239 23.825 11.770 12.871 1.00 0.00 -TER -ATOM 1472 N1 C3N 240 23.717 4.012 8.484 1.00 0.00 -ATOM 1473 C2 C3N 240 24.749 4.115 8.072 1.00 0.00 -ATOM 1474 C3 C3N 240 26.094 4.100 7.573 1.00 0.00 -ATOM 1475 H4 C3N 240 26.241 3.370 6.849 1.00 0.00 -ATOM 1476 H5 C3N 240 26.357 5.024 7.063 1.00 0.00 -ATOM 1477 H6 C3N 240 26.768 3.939 8.424 1.00 0.00 -TER -ATOM 1478 N1 C3N 241 6.477 18.019 8.750 1.00 0.00 -ATOM 1479 C2 C3N 241 7.069 17.079 8.863 1.00 0.00 -ATOM 1480 C3 C3N 241 7.930 15.953 9.087 1.00 0.00 -ATOM 1481 H4 C3N 241 8.135 15.805 10.094 1.00 0.00 -ATOM 1482 H5 C3N 241 7.475 15.016 8.776 1.00 0.00 -ATOM 1483 H6 C3N 241 8.858 16.121 8.526 1.00 0.00 -TER -ATOM 1484 N1 C3N 242 28.827 6.398 18.447 1.00 0.00 -ATOM 1485 C2 C3N 242 28.874 7.172 17.644 1.00 0.00 -ATOM 1486 C3 C3N 242 29.051 8.088 16.554 1.00 0.00 -ATOM 1487 H4 C3N 242 29.027 7.615 15.630 1.00 0.00 -ATOM 1488 H5 C3N 242 28.246 8.817 16.491 1.00 0.00 -ATOM 1489 H6 C3N 242 30.009 8.604 16.698 1.00 0.00 -TER -ATOM 1490 N1 C3N 243 5.689 21.207 0.000 1.00 0.00 -ATOM 1491 C2 C3N 243 4.673 20.977 0.399 1.00 0.00 -ATOM 1492 C3 C3N 243 3.435 20.617 1.031 1.00 0.00 -ATOM 1493 H4 C3N 243 3.367 20.976 2.003 1.00 0.00 -ATOM 1494 H5 C3N 243 2.574 21.055 0.533 1.00 0.00 -ATOM 1495 H6 C3N 243 3.356 19.523 1.018 1.00 0.00 -TER -ATOM 1496 N1 C3N 244 15.896 19.145 20.458 1.00 0.00 -ATOM 1497 C2 C3N 244 15.685 20.221 20.667 1.00 0.00 -ATOM 1498 C3 C3N 244 15.465 21.579 21.077 1.00 0.00 -ATOM 1499 H4 C3N 244 16.320 22.017 21.472 1.00 0.00 -ATOM 1500 H5 C3N 244 15.206 22.226 20.243 1.00 0.00 -ATOM 1501 H6 C3N 244 14.654 21.581 21.816 1.00 0.00 -TER -ATOM 1502 N1 C3N 245 6.756 9.029 26.395 1.00 0.00 -ATOM 1503 C2 C3N 245 6.003 8.795 25.605 1.00 0.00 -ATOM 1504 C3 C3N 245 4.931 8.557 24.681 1.00 0.00 -ATOM 1505 H4 C3N 245 4.404 9.422 24.453 1.00 0.00 -ATOM 1506 H5 C3N 245 5.288 8.211 23.713 1.00 0.00 -ATOM 1507 H6 C3N 245 4.266 7.805 25.122 1.00 0.00 -TER -ATOM 1508 N1 C3N 246 2.864 21.541 6.869 1.00 0.00 -ATOM 1509 C2 C3N 246 1.996 21.420 7.561 1.00 0.00 -ATOM 1510 C3 C3N 246 0.981 21.269 8.564 1.00 0.00 -ATOM 1511 H4 C3N 246 1.013 22.023 9.277 1.00 0.00 -ATOM 1512 H5 C3N 246 -0.022 21.347 8.152 1.00 0.00 -ATOM 1513 H6 C3N 246 1.115 20.288 9.035 1.00 0.00 -TER -ATOM 1514 N1 C3N 247 23.138 20.299 9.744 1.00 0.00 -ATOM 1515 C2 C3N 247 22.522 19.683 9.046 1.00 0.00 -ATOM 1516 C3 C3N 247 21.851 18.800 8.136 1.00 0.00 -ATOM 1517 H4 C3N 247 21.872 17.811 8.453 1.00 0.00 -ATOM 1518 H5 C3N 247 20.790 19.021 8.052 1.00 0.00 -ATOM 1519 H6 C3N 247 22.331 18.900 7.154 1.00 0.00 -TER -ATOM 1520 N1 C3N 248 19.353 19.578 22.767 1.00 0.00 -ATOM 1521 C2 C3N 248 20.195 20.264 23.023 1.00 0.00 -ATOM 1522 C3 C3N 248 21.178 21.225 23.436 1.00 0.00 -ATOM 1523 H4 C3N 248 21.230 21.322 24.468 1.00 0.00 -ATOM 1524 H5 C3N 248 22.187 20.932 23.153 1.00 0.00 -ATOM 1525 H6 C3N 248 20.926 22.186 22.971 1.00 0.00 -TER -ATOM 1526 N1 C3N 249 26.371 4.463 23.010 1.00 0.00 -ATOM 1527 C2 C3N 249 25.367 4.127 23.365 1.00 0.00 -ATOM 1528 C3 C3N 249 24.023 3.740 23.686 1.00 0.00 -ATOM 1529 H4 C3N 249 23.614 3.100 22.978 1.00 0.00 -ATOM 1530 H5 C3N 249 23.966 3.172 24.611 1.00 0.00 -ATOM 1531 H6 C3N 249 23.421 4.653 23.772 1.00 0.00 -TER -ATOM 1532 N1 C3N 250 28.430 22.760 2.971 1.00 0.00 -ATOM 1533 C2 C3N 250 27.323 22.797 2.831 1.00 0.00 -ATOM 1534 C3 C3N 250 25.895 22.713 2.725 1.00 0.00 -ATOM 1535 H4 C3N 250 25.435 22.580 3.647 1.00 0.00 -ATOM 1536 H5 C3N 250 25.453 23.631 2.347 1.00 0.00 -ATOM 1537 H6 C3N 250 25.655 21.879 2.053 1.00 0.00 -TER -ATOM 1538 N1 C3N 251 18.865 23.690 17.649 1.00 0.00 -ATOM 1539 C2 C3N 251 19.724 24.132 18.209 1.00 0.00 -ATOM 1540 C3 C3N 251 20.897 24.566 18.911 1.00 0.00 -ATOM 1541 H4 C3N 251 21.764 24.433 18.355 1.00 0.00 -ATOM 1542 H5 C3N 251 20.884 25.634 19.118 1.00 0.00 -ATOM 1543 H6 C3N 251 20.954 24.005 19.853 1.00 0.00 -TER -ATOM 1544 N1 C3N 252 5.501 3.810 11.276 1.00 0.00 -ATOM 1545 C2 C3N 252 4.728 3.536 10.518 1.00 0.00 -ATOM 1546 C3 C3N 252 3.845 3.108 9.471 1.00 0.00 -ATOM 1547 H4 C3N 252 3.850 2.077 9.344 1.00 0.00 -ATOM 1548 H5 C3N 252 2.804 3.335 9.690 1.00 0.00 -ATOM 1549 H6 C3N 252 4.150 3.612 8.546 1.00 0.00 -TER -ATOM 1550 N1 C3N 253 28.923 29.084 15.414 1.00 0.00 -ATOM 1551 C2 C3N 253 28.561 29.067 14.359 1.00 0.00 -ATOM 1552 C3 C3N 253 27.960 29.089 13.055 1.00 0.00 -ATOM 1553 H4 C3N 253 27.515 30.001 12.839 1.00 0.00 -ATOM 1554 H5 C3N 253 28.692 28.964 12.261 1.00 0.00 -ATOM 1555 H6 C3N 253 27.221 28.279 13.011 1.00 0.00 -TER -ATOM 1556 N1 C3N 254 24.178 30.000 6.001 1.00 0.00 -ATOM 1557 C2 C3N 254 23.889 29.428 6.915 1.00 0.00 -ATOM 1558 C3 C3N 254 23.373 28.713 8.048 1.00 0.00 -ATOM 1559 H4 C3N 254 22.735 27.942 7.773 1.00 0.00 -ATOM 1560 H5 C3N 254 24.155 28.212 8.612 1.00 0.00 -ATOM 1561 H6 C3N 254 22.852 29.433 8.692 1.00 0.00 -TER -ATOM 1562 N1 C3N 255 19.566 22.797 21.341 1.00 0.00 -ATOM 1563 C2 C3N 255 18.714 23.395 20.937 1.00 0.00 -ATOM 1564 C3 C3N 255 17.719 24.274 20.392 1.00 0.00 -ATOM 1565 H4 C3N 255 17.975 24.628 19.450 1.00 0.00 -ATOM 1566 H5 C3N 255 16.768 23.772 20.228 1.00 0.00 -ATOM 1567 H6 C3N 255 17.585 25.107 21.093 1.00 0.00 -TER -ATOM 1568 N1 C3N 256 10.342 3.252 11.902 1.00 0.00 -ATOM 1569 C2 C3N 256 9.733 2.324 11.782 1.00 0.00 -ATOM 1570 C3 C3N 256 8.839 1.220 11.578 1.00 0.00 -ATOM 1571 H4 C3N 256 8.467 1.185 10.609 1.00 0.00 -ATOM 1572 H5 C3N 256 9.333 0.259 11.699 1.00 0.00 -ATOM 1573 H6 C3N 256 8.019 1.312 12.301 1.00 0.00 -TER -ATOM 1574 N1 C3N 257 15.261 11.709 5.603 1.00 0.00 -ATOM 1575 C2 C3N 257 15.656 12.282 6.475 1.00 0.00 -ATOM 1576 C3 C3N 257 16.177 13.137 7.504 1.00 0.00 -ATOM 1577 H4 C3N 257 15.631 14.014 7.605 1.00 0.00 -ATOM 1578 H5 C3N 257 16.118 12.682 8.489 1.00 0.00 -ATOM 1579 H6 C3N 257 17.223 13.361 7.259 1.00 0.00 -TER -ATOM 1580 N1 C3N 258 18.976 10.305 27.911 1.00 0.00 -ATOM 1581 C2 C3N 258 18.278 9.561 28.364 1.00 0.00 -ATOM 1582 C3 C3N 258 17.502 8.541 29.010 1.00 0.00 -ATOM 1583 H4 C3N 258 17.672 8.501 30.034 1.00 0.00 -ATOM 1584 H5 C3N 258 16.433 8.724 28.934 1.00 0.00 -ATOM 1585 H6 C3N 258 17.750 7.581 28.541 1.00 0.00 -TER -ATOM 1586 N1 C3N 259 21.593 15.713 9.468 1.00 0.00 -ATOM 1587 C2 C3N 259 22.272 15.439 8.624 1.00 0.00 -ATOM 1588 C3 C3N 259 23.052 15.168 7.451 1.00 0.00 -ATOM 1589 H4 C3N 259 23.333 16.034 6.952 1.00 0.00 -ATOM 1590 H5 C3N 259 23.998 14.687 7.686 1.00 0.00 -ATOM 1591 H6 C3N 259 22.458 14.520 6.794 1.00 0.00 -TER -ATOM 1592 N1 C3N 260 26.487 7.793 26.793 1.00 0.00 -ATOM 1593 C2 C3N 260 26.903 7.036 26.086 1.00 0.00 -ATOM 1594 C3 C3N 260 27.545 6.164 25.144 1.00 0.00 -ATOM 1595 H4 C3N 260 28.553 6.030 25.351 1.00 0.00 -ATOM 1596 H5 C3N 260 27.139 5.156 25.171 1.00 0.00 -ATOM 1597 H6 C3N 260 27.411 6.593 24.143 1.00 0.00 -TER -ATOM 1598 N1 C3N 261 26.997 17.767 22.157 1.00 0.00 -ATOM 1599 C2 C3N 261 25.999 17.732 21.657 1.00 0.00 -ATOM 1600 C3 C3N 261 24.751 17.823 20.954 1.00 0.00 -ATOM 1601 H4 C3N 261 24.879 17.999 19.939 1.00 0.00 -ATOM 1602 H5 C3N 261 24.190 16.893 20.986 1.00 0.00 -ATOM 1603 H6 C3N 261 24.164 18.628 21.413 1.00 0.00 -TER -ATOM 1604 N1 C3N 262 27.150 21.676 24.131 1.00 0.00 -ATOM 1605 C2 C3N 262 27.531 22.631 24.566 1.00 0.00 -ATOM 1606 C3 C3N 262 27.881 23.878 25.183 1.00 0.00 -ATOM 1607 H4 C3N 262 27.670 23.891 26.200 1.00 0.00 -ATOM 1608 H5 C3N 262 28.950 24.075 25.139 1.00 0.00 -ATOM 1609 H6 C3N 262 27.333 24.676 24.666 1.00 0.00 -TER -ATOM 1610 N1 C3N 263 26.463 8.417 11.074 1.00 0.00 -ATOM 1611 C2 C3N 263 25.626 8.515 11.806 1.00 0.00 -ATOM 1612 C3 C3N 263 24.587 8.502 12.795 1.00 0.00 -ATOM 1613 H4 C3N 263 24.947 8.293 13.747 1.00 0.00 -ATOM 1614 H5 C3N 263 24.110 9.473 12.908 1.00 0.00 -ATOM 1615 H6 C3N 263 23.843 7.754 12.493 1.00 0.00 -TER -ATOM 1616 N1 C3N 264 22.726 21.131 7.270 1.00 0.00 -ATOM 1617 C2 C3N 264 22.034 22.007 7.257 1.00 0.00 -ATOM 1618 C3 C3N 264 21.095 23.086 7.376 1.00 0.00 -ATOM 1619 H4 C3N 264 21.215 23.621 8.258 1.00 0.00 -ATOM 1620 H5 C3N 264 21.226 23.835 6.600 1.00 0.00 -ATOM 1621 H6 C3N 264 20.085 22.661 7.318 1.00 0.00 -TER -ATOM 1622 N1 C3N 265 9.959 28.444 15.689 1.00 0.00 -ATOM 1623 C2 C3N 265 9.236 27.658 15.363 1.00 0.00 -ATOM 1624 C3 C3N 265 8.246 26.752 14.853 1.00 0.00 -ATOM 1625 H4 C3N 265 8.256 26.696 13.816 1.00 0.00 -ATOM 1626 H5 C3N 265 8.423 25.727 15.168 1.00 0.00 -ATOM 1627 H6 C3N 265 7.265 27.088 15.211 1.00 0.00 -TER -ATOM 1628 N1 C3N 266 28.366 20.844 25.762 1.00 0.00 -ATOM 1629 C2 C3N 266 27.430 21.196 26.260 1.00 0.00 -ATOM 1630 C3 C3N 266 26.200 21.504 26.931 1.00 0.00 -ATOM 1631 H4 C3N 266 26.167 21.118 27.895 1.00 0.00 -ATOM 1632 H5 C3N 266 26.064 22.573 27.076 1.00 0.00 -ATOM 1633 H6 C3N 266 25.377 21.102 26.327 1.00 0.00 -TER -ATOM 1634 N1 C3N 267 10.790 4.006 25.383 1.00 0.00 -ATOM 1635 C2 C3N 267 11.763 4.479 25.659 1.00 0.00 -ATOM 1636 C3 C3N 267 12.940 5.220 26.010 1.00 0.00 -ATOM 1637 H4 C3N 267 12.796 5.821 26.845 1.00 0.00 -ATOM 1638 H5 C3N 267 13.766 4.573 26.297 1.00 0.00 -ATOM 1639 H6 C3N 267 13.227 5.828 25.144 1.00 0.00 -TER -ATOM 1640 N1 C3N 268 17.470 29.600 28.938 1.00 0.00 -ATOM 1641 C2 C3N 268 17.552 29.325 27.859 1.00 0.00 -ATOM 1642 C3 C3N 268 17.549 29.076 26.445 1.00 0.00 -ATOM 1643 H4 C3N 268 17.704 29.940 25.890 1.00 0.00 -ATOM 1644 H5 C3N 268 18.363 28.424 26.139 1.00 0.00 -ATOM 1645 H6 C3N 268 16.587 28.618 26.185 1.00 0.00 -TER -ATOM 1646 N1 C3N 269 26.213 21.804 16.082 1.00 0.00 -ATOM 1647 C2 C3N 269 27.221 21.765 15.603 1.00 0.00 -ATOM 1648 C3 C3N 269 28.519 21.568 15.024 1.00 0.00 -ATOM 1649 H4 C3N 269 28.533 20.790 14.336 1.00 0.00 -ATOM 1650 H5 C3N 269 28.849 22.428 14.447 1.00 0.00 -ATOM 1651 H6 C3N 269 29.226 21.373 15.840 1.00 0.00 -TER -ATOM 1652 N1 C3N 270 13.296 26.386 2.307 1.00 0.00 -ATOM 1653 C2 C3N 270 12.932 25.412 2.712 1.00 0.00 -ATOM 1654 C3 C3N 270 12.605 24.138 3.287 1.00 0.00 -ATOM 1655 H4 C3N 270 12.840 24.086 4.297 1.00 0.00 -ATOM 1656 H5 C3N 270 11.537 23.935 3.260 1.00 0.00 -ATOM 1657 H6 C3N 270 13.145 23.366 2.725 1.00 0.00 -TER -ATOM 1658 N1 C3N 271 21.906 11.374 28.927 1.00 0.00 -ATOM 1659 C2 C3N 271 22.887 11.901 29.008 1.00 0.00 -ATOM 1660 C3 C3N 271 24.069 12.706 29.131 1.00 0.00 -ATOM 1661 H4 C3N 271 24.074 13.273 30.001 1.00 0.00 -ATOM 1662 H5 C3N 271 24.972 12.106 29.209 1.00 0.00 -ATOM 1663 H6 C3N 271 24.128 13.355 28.248 1.00 0.00 -TER -ATOM 1664 N1 C3N 272 27.311 9.896 7.328 1.00 0.00 -ATOM 1665 C2 C3N 272 26.318 9.557 7.709 1.00 0.00 -ATOM 1666 C3 C3N 272 25.064 9.214 8.316 1.00 0.00 -ATOM 1667 H4 C3N 272 24.479 10.048 8.517 1.00 0.00 -ATOM 1668 H5 C3N 272 24.438 8.612 7.662 1.00 0.00 -ATOM 1669 H6 C3N 272 25.276 8.662 9.240 1.00 0.00 -TER -ATOM 1670 N1 C3N 273 29.742 15.258 0.335 1.00 0.00 -ATOM 1671 C2 C3N 273 29.109 14.925 1.192 1.00 0.00 -ATOM 1672 C3 C3N 273 28.265 14.373 2.213 1.00 0.00 -ATOM 1673 H4 C3N 273 28.555 13.416 2.493 1.00 0.00 -ATOM 1674 H5 C3N 273 28.314 14.938 3.140 1.00 0.00 -ATOM 1675 H6 C3N 273 27.236 14.368 1.833 1.00 0.00 -TER -ATOM 1676 N1 C3N 274 17.137 29.245 20.168 1.00 0.00 -ATOM 1677 C2 C3N 274 18.056 29.096 20.784 1.00 0.00 -ATOM 1678 C3 C3N 274 19.276 28.796 21.477 1.00 0.00 -ATOM 1679 H4 C3N 274 20.108 28.847 20.857 1.00 0.00 -ATOM 1680 H5 C3N 274 19.495 29.517 22.261 1.00 0.00 -ATOM 1681 H6 C3N 274 19.180 27.793 21.911 1.00 0.00 -TER -ATOM 1682 N1 C3N 275 9.214 11.342 29.570 1.00 0.00 -ATOM 1683 C2 C3N 275 9.305 10.941 28.532 1.00 0.00 -ATOM 1684 C3 C3N 275 9.565 10.472 27.201 1.00 0.00 -ATOM 1685 H4 C3N 275 10.380 9.830 27.159 1.00 0.00 -ATOM 1686 H5 C3N 275 8.747 9.876 26.805 1.00 0.00 -ATOM 1687 H6 C3N 275 9.731 11.348 26.561 1.00 0.00 -TER -ATOM 1688 N1 C3N 276 0.876 24.924 17.816 1.00 0.00 -ATOM 1689 C2 C3N 276 1.644 25.396 17.157 1.00 0.00 -ATOM 1690 C3 C3N 276 2.610 26.131 16.392 1.00 0.00 -ATOM 1691 H4 C3N 276 3.340 26.567 16.987 1.00 0.00 -ATOM 1692 H5 C3N 276 3.175 25.492 15.718 1.00 0.00 -ATOM 1693 H6 C3N 276 2.073 26.896 15.817 1.00 0.00 -TER -ATOM 1694 N1 C3N 277 14.030 28.213 4.097 1.00 0.00 -ATOM 1695 C2 C3N 277 14.016 27.560 5.002 1.00 0.00 -ATOM 1696 C3 C3N 277 13.931 26.616 6.080 1.00 0.00 -ATOM 1697 H4 C3N 277 14.361 25.702 5.841 1.00 0.00 -ATOM 1698 H5 C3N 277 14.485 26.940 6.958 1.00 0.00 -ATOM 1699 H6 C3N 277 12.871 26.488 6.334 1.00 0.00 -TER -ATOM 1700 N1 C3N 278 11.263 23.149 29.992 1.00 0.00 -ATOM 1701 C2 C3N 278 11.296 23.242 28.880 1.00 0.00 -ATOM 1702 C3 C3N 278 11.440 23.249 27.452 1.00 0.00 -ATOM 1703 H4 C3N 278 11.273 22.314 27.032 1.00 0.00 -ATOM 1704 H5 C3N 278 10.706 23.886 26.966 1.00 0.00 -ATOM 1705 H6 C3N 278 12.453 23.601 27.217 1.00 0.00 -TER -ATOM 1706 N1 C3N 279 17.211 18.090 27.500 1.00 0.00 -ATOM 1707 C2 C3N 279 16.921 18.746 28.355 1.00 0.00 -ATOM 1708 C3 C3N 279 16.645 19.693 29.398 1.00 0.00 -ATOM 1709 H4 C3N 279 16.365 20.622 29.027 1.00 0.00 -ATOM 1710 H5 C3N 279 15.798 19.396 30.012 1.00 0.00 -ATOM 1711 H6 C3N 279 17.544 19.781 30.020 1.00 0.00 -TER -ATOM 1712 N1 C3N 280 11.100 0.150 22.107 1.00 0.00 -ATOM 1713 C2 C3N 280 10.676 1.127 22.442 1.00 0.00 -ATOM 1714 C3 C3N 280 10.021 2.302 22.939 1.00 0.00 -ATOM 1715 H4 C3N 280 9.869 2.268 23.966 1.00 0.00 -ATOM 1716 H5 C3N 280 10.618 3.200 22.798 1.00 0.00 -ATOM 1717 H6 C3N 280 9.064 2.404 22.412 1.00 0.00 -TER -ATOM 1718 N1 C3N 281 26.280 23.965 30.017 1.00 0.00 -ATOM 1719 C2 C3N 281 27.158 23.402 29.620 1.00 0.00 -ATOM 1720 C3 C3N 281 28.189 22.570 29.067 1.00 0.00 -ATOM 1721 H4 C3N 281 28.002 22.309 28.079 1.00 0.00 -ATOM 1722 H5 C3N 281 29.150 23.078 29.021 1.00 0.00 -ATOM 1723 H6 C3N 281 28.271 21.673 29.693 1.00 0.00 -TER -ATOM 1724 N1 C3N 282 3.877 14.620 24.048 1.00 0.00 -ATOM 1725 C2 C3N 282 4.352 13.670 24.392 1.00 0.00 -ATOM 1726 C3 C3N 282 5.022 12.529 24.947 1.00 0.00 -ATOM 1727 H4 C3N 282 4.792 12.382 25.949 1.00 0.00 -ATOM 1728 H5 C3N 282 4.717 11.599 24.473 1.00 0.00 -ATOM 1729 H6 C3N 282 6.102 12.676 24.817 1.00 0.00 -TER -ATOM 1730 N1 C3N 283 16.545 25.950 22.839 1.00 0.00 -ATOM 1731 C2 C3N 283 15.473 26.256 22.894 1.00 0.00 -ATOM 1732 C3 C3N 283 14.070 26.520 23.043 1.00 0.00 -ATOM 1733 H4 C3N 283 13.762 26.488 24.034 1.00 0.00 -ATOM 1734 H5 C3N 283 13.802 27.524 22.722 1.00 0.00 -ATOM 1735 H6 C3N 283 13.522 25.781 22.446 1.00 0.00 -TER -ATOM 1736 N1 C3N 284 11.240 21.479 9.882 1.00 0.00 -ATOM 1737 C2 C3N 284 10.969 22.300 10.588 1.00 0.00 -ATOM 1738 C3 C3N 284 10.717 23.444 11.417 1.00 0.00 -ATOM 1739 H4 C3N 284 10.430 24.277 10.868 1.00 0.00 -ATOM 1740 H5 C3N 284 9.884 23.285 12.098 1.00 0.00 -ATOM 1741 H6 C3N 284 11.630 23.654 11.988 1.00 0.00 -TER -ATOM 1742 N1 C3N 285 8.844 17.872 3.941 1.00 0.00 -ATOM 1743 C2 C3N 285 8.938 16.914 4.506 1.00 0.00 -ATOM 1744 C3 C3N 285 9.174 15.748 5.309 1.00 0.00 -ATOM 1745 H4 C3N 285 9.153 15.955 6.326 1.00 0.00 -ATOM 1746 H5 C3N 285 8.398 14.996 5.183 1.00 0.00 -ATOM 1747 H6 C3N 285 10.147 15.331 5.020 1.00 0.00 -TER -ATOM 1748 N1 C3N 286 13.504 26.889 12.476 1.00 0.00 -ATOM 1749 C2 C3N 286 13.945 25.864 12.439 1.00 0.00 -ATOM 1750 C3 C3N 286 14.625 24.601 12.475 1.00 0.00 -ATOM 1751 H4 C3N 286 14.837 24.291 13.443 1.00 0.00 -ATOM 1752 H5 C3N 286 14.018 23.793 12.074 1.00 0.00 -ATOM 1753 H6 C3N 286 15.549 24.698 11.891 1.00 0.00 -TER -ATOM 1754 N1 C3N 287 21.132 7.393 8.196 1.00 0.00 -ATOM 1755 C2 C3N 287 21.202 8.493 8.019 1.00 0.00 -ATOM 1756 C3 C3N 287 21.154 9.898 7.730 1.00 0.00 -ATOM 1757 H4 C3N 287 20.309 10.355 8.123 1.00 0.00 -ATOM 1758 H5 C3N 287 21.977 10.443 8.185 1.00 0.00 -ATOM 1759 H6 C3N 287 21.185 10.019 6.640 1.00 0.00 -TER -ATOM 1760 N1 C3N 288 21.603 20.311 21.125 1.00 0.00 -ATOM 1761 C2 C3N 288 21.685 19.350 21.688 1.00 0.00 -ATOM 1762 C3 C3N 288 21.938 18.113 22.370 1.00 0.00 -ATOM 1763 H4 C3N 288 22.734 18.180 23.033 1.00 0.00 -ATOM 1764 H5 C3N 288 21.104 17.811 23.000 1.00 0.00 -ATOM 1765 H6 C3N 288 22.130 17.343 21.613 1.00 0.00 -TER -ATOM 1766 N1 C3N 289 18.925 8.147 16.138 1.00 0.00 -ATOM 1767 C2 C3N 289 19.374 7.184 16.481 1.00 0.00 -ATOM 1768 C3 C3N 289 20.081 5.995 16.863 1.00 0.00 -ATOM 1769 H4 C3N 289 20.933 6.201 17.419 1.00 0.00 -ATOM 1770 H5 C3N 289 19.494 5.357 17.519 1.00 0.00 -ATOM 1771 H6 C3N 289 20.341 5.449 15.947 1.00 0.00 -TER -ATOM 1772 N1 C3N 290 22.846 22.898 22.167 1.00 0.00 -ATOM 1773 C2 C3N 290 22.664 23.918 21.751 1.00 0.00 -ATOM 1774 C3 C3N 290 22.570 25.221 21.159 1.00 0.00 -ATOM 1775 H4 C3N 290 22.784 25.212 20.142 1.00 0.00 -ATOM 1776 H5 C3N 290 21.562 25.626 21.206 1.00 0.00 -ATOM 1777 H6 C3N 290 23.263 25.885 21.692 1.00 0.00 -TER -ATOM 1778 N1 C3N 291 21.177 19.712 3.682 1.00 0.00 -ATOM 1779 C2 C3N 291 22.144 20.076 4.105 1.00 0.00 -ATOM 1780 C3 C3N 291 23.316 20.552 4.783 1.00 0.00 -ATOM 1781 H4 C3N 291 23.569 19.962 5.599 1.00 0.00 -ATOM 1782 H5 C3N 291 24.202 20.514 4.153 1.00 0.00 -ATOM 1783 H6 C3N 291 23.127 21.585 5.098 1.00 0.00 -TER -ATOM 1784 N1 C3N 292 20.284 27.844 24.492 1.00 0.00 -ATOM 1785 C2 C3N 292 20.457 28.406 25.441 1.00 0.00 -ATOM 1786 C3 C3N 292 20.785 29.024 26.694 1.00 0.00 -ATOM 1787 H4 C3N 292 21.800 29.222 26.786 1.00 0.00 -ATOM 1788 H5 C3N 292 20.320 30.001 26.808 1.00 0.00 -ATOM 1789 H6 C3N 292 20.448 28.356 27.497 1.00 0.00 -TER -ATOM 1790 N1 C3N 293 3.295 19.312 7.804 1.00 0.00 -ATOM 1791 C2 C3N 293 3.300 20.030 8.658 1.00 0.00 -ATOM 1792 C3 C3N 293 3.406 21.037 9.676 1.00 0.00 -ATOM 1793 H4 C3N 293 3.210 21.990 9.314 1.00 0.00 -ATOM 1794 H5 C3N 293 2.670 20.905 10.466 1.00 0.00 -ATOM 1795 H6 C3N 293 4.418 20.985 10.097 1.00 0.00 -TER -ATOM 1796 N1 C3N 294 26.962 21.304 4.592 1.00 0.00 -ATOM 1797 C2 C3N 294 26.920 20.551 3.769 1.00 0.00 -ATOM 1798 C3 C3N 294 26.916 19.480 2.813 1.00 0.00 -ATOM 1799 H4 C3N 294 26.364 18.662 3.136 1.00 0.00 -ATOM 1800 H5 C3N 294 26.437 19.762 1.879 1.00 0.00 -ATOM 1801 H6 C3N 294 27.958 19.192 2.625 1.00 0.00 -TER -ATOM 1802 N1 C3N 295 16.285 24.434 16.433 1.00 0.00 -ATOM 1803 C2 C3N 295 16.519 23.487 16.976 1.00 0.00 -ATOM 1804 C3 C3N 295 16.841 22.207 17.539 1.00 0.00 -ATOM 1805 H4 C3N 295 17.754 21.843 17.202 1.00 0.00 -ATOM 1806 H5 C3N 295 16.964 22.249 18.618 1.00 0.00 -ATOM 1807 H6 C3N 295 16.031 21.513 17.282 1.00 0.00 -TER -ATOM 1808 N1 C3N 296 6.658 18.656 18.855 1.00 0.00 -ATOM 1809 C2 C3N 296 7.142 18.117 18.004 1.00 0.00 -ATOM 1810 C3 C3N 296 7.790 17.562 16.851 1.00 0.00 -ATOM 1811 H4 C3N 296 8.739 17.954 16.701 1.00 0.00 -ATOM 1812 H5 C3N 296 7.965 16.493 16.949 1.00 0.00 -ATOM 1813 H6 C3N 296 7.151 17.755 15.979 1.00 0.00 -TER -ATOM 1814 N1 C3N 297 26.885 27.252 18.004 1.00 0.00 -ATOM 1815 C2 C3N 297 26.708 28.214 17.466 1.00 0.00 -ATOM 1816 C3 C3N 297 26.592 29.410 16.681 1.00 0.00 -ATOM 1817 H4 C3N 297 26.446 29.209 15.672 1.00 0.00 -ATOM 1818 H5 C3N 297 25.721 30.001 16.954 1.00 0.00 -ATOM 1819 H6 C3N 297 27.505 30.000 16.828 1.00 0.00 -TER -ATOM 1820 N1 C3N 298 25.060 13.714 20.394 1.00 0.00 -ATOM 1821 C2 C3N 298 24.607 12.785 20.816 1.00 0.00 -ATOM 1822 C3 C3N 298 24.144 11.585 21.453 1.00 0.00 -ATOM 1823 H4 C3N 298 24.070 11.686 22.484 1.00 0.00 -ATOM 1824 H5 C3N 298 23.135 11.318 21.147 1.00 0.00 -ATOM 1825 H6 C3N 298 24.837 10.776 21.193 1.00 0.00 -TER -ATOM 1826 N1 C3N 299 3.934 6.749 20.937 1.00 0.00 -ATOM 1827 C2 C3N 299 4.577 6.181 20.223 1.00 0.00 -ATOM 1828 C3 C3N 299 5.284 5.443 19.214 1.00 0.00 -ATOM 1829 H4 C3N 299 5.234 5.899 18.282 1.00 0.00 -ATOM 1830 H5 C3N 299 6.350 5.384 19.416 1.00 0.00 -ATOM 1831 H6 C3N 299 4.856 4.434 19.173 1.00 0.00 -TER -ATOM 1832 N1 C3N 300 9.884 18.024 6.154 1.00 0.00 -ATOM 1833 C2 C3N 300 8.838 18.413 6.114 1.00 0.00 -ATOM 1834 C3 C3N 300 7.550 19.035 5.991 1.00 0.00 -ATOM 1835 H4 C3N 300 7.326 19.294 5.011 1.00 0.00 -ATOM 1836 H5 C3N 300 6.740 18.367 6.273 1.00 0.00 -ATOM 1837 H6 C3N 300 7.542 19.923 6.636 1.00 0.00 -TER -ATOM 1838 N1 C3N 301 8.724 28.923 7.421 1.00 0.00 -ATOM 1839 C2 C3N 301 9.710 29.031 6.909 1.00 0.00 -ATOM 1840 C3 C3N 301 10.952 29.035 6.189 1.00 0.00 -ATOM 1841 H4 C3N 301 10.821 28.873 5.172 1.00 0.00 -ATOM 1842 H5 C3N 301 11.453 29.998 6.234 1.00 0.00 -ATOM 1843 H6 C3N 301 11.595 28.259 6.623 1.00 0.00 -TER -ATOM 1844 N1 C3N 302 20.663 23.504 13.803 1.00 0.00 -ATOM 1845 C2 C3N 302 21.742 23.327 14.026 1.00 0.00 -ATOM 1846 C3 C3N 302 23.138 23.031 14.178 1.00 0.00 -ATOM 1847 H4 C3N 302 23.706 23.374 13.379 1.00 0.00 -ATOM 1848 H5 C3N 302 23.576 23.531 15.039 1.00 0.00 -ATOM 1849 H6 C3N 302 23.242 21.944 14.286 1.00 0.00 -TER -ATOM 1850 N1 C3N 303 21.213 27.444 6.168 1.00 0.00 -ATOM 1851 C2 C3N 303 20.803 28.284 6.777 1.00 0.00 -ATOM 1852 C3 C3N 303 20.140 29.296 7.551 1.00 0.00 -ATOM 1853 H4 C3N 303 19.626 28.902 8.362 1.00 0.00 -ATOM 1854 H5 C3N 303 20.840 29.995 8.003 1.00 0.00 -ATOM 1855 H6 C3N 303 19.454 29.834 6.885 1.00 0.00 -TER -ATOM 1856 N1 C3N 304 16.451 18.635 3.255 1.00 0.00 -ATOM 1857 C2 C3N 304 16.299 19.679 3.621 1.00 0.00 -ATOM 1858 C3 C3N 304 15.974 20.971 4.153 1.00 0.00 -ATOM 1859 H4 C3N 304 15.785 20.944 5.174 1.00 0.00 -ATOM 1860 H5 C3N 304 16.799 21.675 4.063 1.00 0.00 -ATOM 1861 H6 C3N 304 15.100 21.350 3.609 1.00 0.00 -TER -ATOM 1862 N1 C3N 305 7.033 0.458 0.350 1.00 0.00 -ATOM 1863 C2 C3N 305 7.166 1.458 0.828 1.00 0.00 -ATOM 1864 C3 C3N 305 7.200 2.723 1.506 1.00 0.00 -ATOM 1865 H4 C3N 305 7.050 2.629 2.529 1.00 0.00 -ATOM 1866 H5 C3N 305 8.172 3.205 1.431 1.00 0.00 -ATOM 1867 H6 C3N 305 6.430 3.365 1.061 1.00 0.00 -TER -ATOM 1868 N1 C3N 306 11.201 21.006 2.572 1.00 0.00 -ATOM 1869 C2 C3N 306 11.127 19.894 2.629 1.00 0.00 -ATOM 1870 C3 C3N 306 11.142 18.470 2.807 1.00 0.00 -ATOM 1871 H4 C3N 306 11.016 18.193 3.800 1.00 0.00 -ATOM 1872 H5 C3N 306 10.317 17.980 2.296 1.00 0.00 -ATOM 1873 H6 C3N 306 12.097 18.092 2.420 1.00 0.00 -TER -ATOM 1874 N1 C3N 307 1.231 24.781 7.263 1.00 0.00 -ATOM 1875 C2 C3N 307 1.829 25.722 7.202 1.00 0.00 -ATOM 1876 C3 C3N 307 2.477 26.994 7.055 1.00 0.00 -ATOM 1877 H4 C3N 307 1.918 27.772 7.455 1.00 0.00 -ATOM 1878 H5 C3N 307 3.416 27.045 7.600 1.00 0.00 -ATOM 1879 H6 C3N 307 2.657 27.159 5.985 1.00 0.00 -TER -ATOM 1880 N1 C3N 308 5.825 20.297 8.371 1.00 0.00 -ATOM 1881 C2 C3N 308 6.031 21.196 7.741 1.00 0.00 -ATOM 1882 C3 C3N 308 6.437 22.346 6.984 1.00 0.00 -ATOM 1883 H4 C3N 308 7.272 22.159 6.396 1.00 0.00 -ATOM 1884 H5 C3N 308 5.681 22.657 6.267 1.00 0.00 -ATOM 1885 H6 C3N 308 6.637 23.161 7.691 1.00 0.00 -TER -ATOM 1886 N1 C3N 309 0.386 24.642 5.238 1.00 0.00 -ATOM 1887 C2 C3N 309 1.177 25.125 4.615 1.00 0.00 -ATOM 1888 C3 C3N 309 2.232 25.606 3.769 1.00 0.00 -ATOM 1889 H4 C3N 309 2.139 25.271 2.790 1.00 0.00 -ATOM 1890 H5 C3N 309 2.223 26.689 3.673 1.00 0.00 -ATOM 1891 H6 C3N 309 3.186 25.278 4.199 1.00 0.00 -TER -ATOM 1892 N1 C3N 310 0.936 4.994 25.579 1.00 0.00 -ATOM 1893 C2 C3N 310 1.748 4.356 25.157 1.00 0.00 -ATOM 1894 C3 C3N 310 2.683 3.449 24.554 1.00 0.00 -ATOM 1895 H4 C3N 310 2.523 3.334 23.534 1.00 0.00 -ATOM 1896 H5 C3N 310 3.707 3.810 24.615 1.00 0.00 -ATOM 1897 H6 C3N 310 2.596 2.484 25.068 1.00 0.00 -TER -ATOM 1898 N1 C3N 311 14.923 4.398 23.080 1.00 0.00 -ATOM 1899 C2 C3N 311 14.226 3.587 23.403 1.00 0.00 -ATOM 1900 C3 C3N 311 13.455 2.459 23.841 1.00 0.00 -ATOM 1901 H4 C3N 311 13.753 2.112 24.773 1.00 0.00 -ATOM 1902 H5 C3N 311 12.405 2.705 23.981 1.00 0.00 -ATOM 1903 H6 C3N 311 13.555 1.669 23.086 1.00 0.00 -TER -ATOM 1904 N1 C3N 312 23.457 0.007 0.759 1.00 0.00 -ATOM 1905 C2 C3N 312 24.017 0.564 1.548 1.00 0.00 -ATOM 1906 C3 C3N 312 24.713 1.161 2.653 1.00 0.00 -ATOM 1907 H4 C3N 312 25.471 0.552 3.019 1.00 0.00 -ATOM 1908 H5 C3N 312 25.231 2.074 2.370 1.00 0.00 -ATOM 1909 H6 C3N 312 23.978 1.376 3.438 1.00 0.00 -TER -ATOM 1910 N1 C3N 313 19.214 20.276 24.992 1.00 0.00 -ATOM 1911 C2 C3N 313 20.038 19.665 25.431 1.00 0.00 -ATOM 1912 C3 C3N 313 21.193 18.958 25.906 1.00 0.00 -ATOM 1913 H4 C3N 313 21.931 19.596 26.261 1.00 0.00 -ATOM 1914 H5 C3N 313 20.967 18.325 26.761 1.00 0.00 -ATOM 1915 H6 C3N 313 21.577 18.346 25.081 1.00 0.00 -TER -ATOM 1916 N1 C3N 314 17.255 6.199 23.595 1.00 0.00 -ATOM 1917 C2 C3N 314 17.501 6.917 24.414 1.00 0.00 -ATOM 1918 C3 C3N 314 17.879 7.721 25.540 1.00 0.00 -ATOM 1919 H4 C3N 314 18.892 7.649 25.757 1.00 0.00 -ATOM 1920 H5 C3N 314 17.729 8.783 25.359 1.00 0.00 -ATOM 1921 H6 C3N 314 17.278 7.402 26.401 1.00 0.00 -TER -ATOM 1922 N1 C3N 315 28.689 22.925 17.399 1.00 0.00 -ATOM 1923 C2 C3N 315 27.852 23.528 16.972 1.00 0.00 -ATOM 1924 C3 C3N 315 26.883 24.395 16.364 1.00 0.00 -ATOM 1925 H4 C3N 315 27.038 24.509 15.344 1.00 0.00 -ATOM 1926 H5 C3N 315 25.874 23.996 16.429 1.00 0.00 -ATOM 1927 H6 C3N 315 26.933 25.366 16.872 1.00 0.00 -TER -ATOM 1928 N1 C3N 316 9.238 22.193 5.399 1.00 0.00 -ATOM 1929 C2 C3N 316 9.511 23.129 5.942 1.00 0.00 -ATOM 1930 C3 C3N 316 9.715 24.346 6.674 1.00 0.00 -ATOM 1931 H4 C3N 316 9.333 24.298 7.639 1.00 0.00 -ATOM 1932 H5 C3N 316 10.770 24.566 6.826 1.00 0.00 -ATOM 1933 H6 C3N 316 9.242 25.161 6.113 1.00 0.00 -TER -ATOM 1934 N1 C3N 317 13.387 19.334 7.433 1.00 0.00 -ATOM 1935 C2 C3N 317 12.753 20.029 6.832 1.00 0.00 -ATOM 1936 C3 C3N 317 12.068 20.989 6.015 1.00 0.00 -ATOM 1937 H4 C3N 317 12.411 20.993 5.034 1.00 0.00 -ATOM 1938 H5 C3N 317 11.008 20.766 5.916 1.00 0.00 -ATOM 1939 H6 C3N 317 12.199 21.977 6.472 1.00 0.00 -TER -ATOM 1940 N1 C3N 318 22.914 22.023 20.151 1.00 0.00 -ATOM 1941 C2 C3N 318 23.385 22.275 19.170 1.00 0.00 -ATOM 1942 C3 C3N 318 23.857 22.660 17.871 1.00 0.00 -ATOM 1943 H4 C3N 318 23.714 23.671 17.680 1.00 0.00 -ATOM 1944 H5 C3N 318 24.931 22.527 17.765 1.00 0.00 -ATOM 1945 H6 C3N 318 23.331 22.050 17.126 1.00 0.00 -TER -ATOM 1946 N1 C3N 319 27.627 6.024 16.231 1.00 0.00 -ATOM 1947 C2 C3N 319 26.991 6.933 16.103 1.00 0.00 -ATOM 1948 C3 C3N 319 26.102 8.059 16.064 1.00 0.00 -ATOM 1949 H4 C3N 319 26.108 8.601 16.950 1.00 0.00 -ATOM 1950 H5 C3N 319 26.393 8.790 15.313 1.00 0.00 -ATOM 1951 H6 C3N 319 25.094 7.685 15.848 1.00 0.00 -TER -ATOM 1952 N1 C3N 320 29.958 12.039 26.544 1.00 0.00 -ATOM 1953 C2 C3N 320 29.087 12.728 26.430 1.00 0.00 -ATOM 1954 C3 C3N 320 28.041 13.674 26.164 1.00 0.00 -ATOM 1955 H4 C3N 320 27.702 13.626 25.184 1.00 0.00 -ATOM 1956 H5 C3N 320 27.149 13.481 26.756 1.00 0.00 -ATOM 1957 H6 C3N 320 28.427 14.676 26.389 1.00 0.00 -TER -ATOM 1958 N1 C3N 321 24.905 21.389 29.938 1.00 0.00 -ATOM 1959 C2 C3N 321 24.526 20.587 29.260 1.00 0.00 -ATOM 1960 C3 C3N 321 24.148 19.599 28.290 1.00 0.00 -ATOM 1961 H4 C3N 321 24.943 18.992 28.012 1.00 0.00 -ATOM 1962 H5 C3N 321 23.412 18.900 28.678 1.00 0.00 -ATOM 1963 H6 C3N 321 23.739 20.123 27.417 1.00 0.00 -TER -ATOM 1964 N1 C3N 322 9.994 21.732 25.085 1.00 0.00 -ATOM 1965 C2 C3N 322 9.486 21.285 24.197 1.00 0.00 -ATOM 1966 C3 C3N 322 8.757 20.623 23.152 1.00 0.00 -ATOM 1967 H4 C3N 322 7.730 20.672 23.294 1.00 0.00 -ATOM 1968 H5 C3N 322 8.907 21.093 22.183 1.00 0.00 -ATOM 1969 H6 C3N 322 9.092 19.579 23.116 1.00 0.00 -TER -ATOM 1970 N1 C3N 323 5.982 25.010 24.708 1.00 0.00 -ATOM 1971 C2 C3N 323 7.040 25.027 25.062 1.00 0.00 -ATOM 1972 C3 C3N 323 8.396 25.200 25.501 1.00 0.00 -ATOM 1973 H4 C3N 323 8.475 25.870 26.290 1.00 0.00 -ATOM 1974 H5 C3N 323 8.822 24.282 25.899 1.00 0.00 -ATOM 1975 H6 C3N 323 8.987 25.544 24.643 1.00 0.00 -TER -ATOM 1976 N1 C3N 324 15.074 18.242 26.982 1.00 0.00 -ATOM 1977 C2 C3N 324 15.542 19.156 26.543 1.00 0.00 -ATOM 1978 C3 C3N 324 16.277 20.272 26.019 1.00 0.00 -ATOM 1979 H4 C3N 324 17.005 19.983 25.338 1.00 0.00 -ATOM 1980 H5 C3N 324 15.647 20.952 25.450 1.00 0.00 -ATOM 1981 H6 C3N 324 16.730 20.804 26.865 1.00 0.00 -TER -ATOM 1982 N1 C3N 325 24.181 30.000 3.714 1.00 0.00 -ATOM 1983 C2 C3N 325 23.126 29.664 3.862 1.00 0.00 -ATOM 1984 C3 C3N 325 21.729 29.372 4.011 1.00 0.00 -ATOM 1985 H4 C3N 325 21.184 29.593 3.155 1.00 0.00 -ATOM 1986 H5 C3N 325 21.543 28.312 4.169 1.00 0.00 -ATOM 1987 H6 C3N 325 21.354 29.947 4.866 1.00 0.00 -TER -ATOM 1988 N1 C3N 326 11.572 9.777 19.144 1.00 0.00 -ATOM 1989 C2 C3N 326 10.502 9.614 19.416 1.00 0.00 -ATOM 1990 C3 C3N 326 9.133 9.276 19.684 1.00 0.00 -ATOM 1991 H4 C3N 326 9.031 8.326 20.089 1.00 0.00 -ATOM 1992 H5 C3N 326 8.686 9.925 20.434 1.00 0.00 -ATOM 1993 H6 C3N 326 8.575 9.356 18.743 1.00 0.00 -TER -ATOM 1994 N1 C3N 327 25.400 26.433 21.512 1.00 0.00 -ATOM 1995 C2 C3N 327 25.502 25.629 20.745 1.00 0.00 -ATOM 1996 C3 C3N 327 25.511 24.656 19.690 1.00 0.00 -ATOM 1997 H4 C3N 327 25.543 25.092 18.748 1.00 0.00 -ATOM 1998 H5 C3N 327 26.400 24.029 19.713 1.00 0.00 -ATOM 1999 H6 C3N 327 24.614 24.034 19.796 1.00 0.00 -TER -ATOM 2000 N1 C3N 328 0.004 6.869 9.966 1.00 0.00 -ATOM 2001 C2 C3N 328 1.034 6.726 9.559 1.00 0.00 -ATOM 2002 C3 C3N 328 2.305 6.416 8.971 1.00 0.00 -ATOM 2003 H4 C3N 328 2.242 6.264 7.945 1.00 0.00 -ATOM 2004 H5 C3N 328 3.016 7.233 9.066 1.00 0.00 -ATOM 2005 H6 C3N 328 2.698 5.521 9.469 1.00 0.00 -TER -ATOM 2006 N1 C3N 329 6.487 25.654 27.381 1.00 0.00 -ATOM 2007 C2 C3N 329 7.172 25.190 28.130 1.00 0.00 -ATOM 2008 C3 C3N 329 8.132 24.723 29.089 1.00 0.00 -ATOM 2009 H4 C3N 329 8.232 25.367 29.897 1.00 0.00 -ATOM 2010 H5 C3N 329 7.837 23.781 29.545 1.00 0.00 -ATOM 2011 H6 C3N 329 9.093 24.601 28.572 1.00 0.00 -TER -ATOM 2012 N1 C3N 330 22.887 8.865 5.859 1.00 0.00 -ATOM 2013 C2 C3N 330 23.374 7.861 5.886 1.00 0.00 -ATOM 2014 C3 C3N 330 24.129 6.640 5.879 1.00 0.00 -ATOM 2015 H4 C3N 330 24.979 6.696 6.472 1.00 0.00 -ATOM 2016 H5 C3N 330 23.572 5.808 6.304 1.00 0.00 -ATOM 2017 H6 C3N 330 24.398 6.416 4.840 1.00 0.00 -TER -ATOM 2018 N1 C3N 331 13.185 17.834 25.130 1.00 0.00 -ATOM 2019 C2 C3N 331 13.268 17.931 24.021 1.00 0.00 -ATOM 2020 C3 C3N 331 13.498 17.970 22.605 1.00 0.00 -ATOM 2021 H4 C3N 331 13.574 17.021 22.189 1.00 0.00 -ATOM 2022 H5 C3N 331 12.671 18.423 22.064 1.00 0.00 -ATOM 2023 H6 C3N 331 14.418 18.542 22.428 1.00 0.00 -TER -ATOM 2024 N1 C3N 332 9.934 4.797 14.940 1.00 0.00 -ATOM 2025 C2 C3N 332 10.588 5.206 14.133 1.00 0.00 -ATOM 2026 C3 C3N 332 11.404 5.601 13.020 1.00 0.00 -ATOM 2027 H4 C3N 332 10.898 5.539 12.115 1.00 0.00 -ATOM 2028 H5 C3N 332 11.704 6.644 13.077 1.00 0.00 -ATOM 2029 H6 C3N 332 12.293 4.958 13.009 1.00 0.00 -TER -ATOM 2030 N1 C3N 333 6.947 22.007 21.690 1.00 0.00 -ATOM 2031 C2 C3N 333 5.920 21.916 22.120 1.00 0.00 -ATOM 2032 C3 C3N 333 4.630 21.652 22.691 1.00 0.00 -ATOM 2033 H4 C3N 333 4.694 21.182 23.615 1.00 0.00 -ATOM 2034 H5 C3N 333 4.077 22.564 22.903 1.00 0.00 -ATOM 2035 H6 C3N 333 4.068 21.032 21.982 1.00 0.00 -TER -ATOM 2036 N1 C3N 334 21.208 15.340 25.346 1.00 0.00 -ATOM 2037 C2 C3N 334 20.376 15.796 25.934 1.00 0.00 -ATOM 2038 C3 C3N 334 19.312 16.259 26.778 1.00 0.00 -ATOM 2039 H4 C3N 334 19.580 16.277 27.781 1.00 0.00 -ATOM 2040 H5 C3N 334 19.035 17.289 26.567 1.00 0.00 -ATOM 2041 H6 C3N 334 18.447 15.602 26.622 1.00 0.00 -TER -ATOM 2042 N1 C3N 335 2.759 11.188 5.035 1.00 0.00 -ATOM 2043 C2 C3N 335 1.884 10.864 5.648 1.00 0.00 -ATOM 2044 C3 C3N 335 0.671 10.516 6.332 1.00 0.00 -ATOM 2045 H4 C3N 335 0.000 10.014 5.720 1.00 0.00 -ATOM 2046 H5 C3N 335 0.843 9.821 7.151 1.00 0.00 -ATOM 2047 H6 C3N 335 0.224 11.441 6.717 1.00 0.00 -TER -ATOM 2048 N1 C3N 336 26.992 3.721 1.708 1.00 0.00 -ATOM 2049 C2 C3N 336 27.754 3.618 2.518 1.00 0.00 -ATOM 2050 C3 C3N 336 28.683 3.618 3.612 1.00 0.00 -ATOM 2051 H4 C3N 336 28.214 3.734 4.531 1.00 0.00 -ATOM 2052 H5 C3N 336 29.208 2.670 3.708 1.00 0.00 -ATOM 2053 H6 C3N 336 29.404 4.427 3.442 1.00 0.00 -TER -ATOM 2054 N1 C3N 337 7.943 5.659 14.572 1.00 0.00 -ATOM 2055 C2 C3N 337 6.974 6.039 14.168 1.00 0.00 -ATOM 2056 C3 C3N 337 5.807 6.642 13.590 1.00 0.00 -ATOM 2057 H4 C3N 337 5.913 6.818 12.573 1.00 0.00 -ATOM 2058 H5 C3N 337 4.934 5.996 13.651 1.00 0.00 -ATOM 2059 H6 C3N 337 5.613 7.581 14.125 1.00 0.00 -TER -ATOM 2060 N1 C3N 338 2.317 12.204 18.072 1.00 0.00 -ATOM 2061 C2 C3N 338 3.133 11.458 17.917 1.00 0.00 -ATOM 2062 C3 C3N 338 4.082 10.394 17.756 1.00 0.00 -ATOM 2063 H4 C3N 338 3.742 9.653 17.112 1.00 0.00 -ATOM 2064 H5 C3N 338 5.007 10.730 17.295 1.00 0.00 -ATOM 2065 H6 C3N 338 4.291 9.975 18.748 1.00 0.00 -TER -ATOM 2066 N1 C3N 339 19.981 6.011 10.215 1.00 0.00 -ATOM 2067 C2 C3N 339 20.351 5.815 11.251 1.00 0.00 -ATOM 2068 C3 C3N 339 20.705 5.641 12.630 1.00 0.00 -ATOM 2069 H4 C3N 339 19.935 5.222 13.188 1.00 0.00 -ATOM 2070 H5 C3N 339 21.528 4.942 12.761 1.00 0.00 -ATOM 2071 H6 C3N 339 20.982 6.623 13.034 1.00 0.00 -TER -ATOM 2072 N1 C3N 340 24.085 7.524 18.307 1.00 0.00 -ATOM 2073 C2 C3N 340 24.006 8.532 17.833 1.00 0.00 -ATOM 2074 C3 C3N 340 24.030 9.792 17.146 1.00 0.00 -ATOM 2075 H4 C3N 340 24.061 9.681 16.114 1.00 0.00 -ATOM 2076 H5 C3N 340 23.126 10.373 17.316 1.00 0.00 -ATOM 2077 H6 C3N 340 24.905 10.352 17.499 1.00 0.00 -TER -ATOM 2078 N1 C3N 341 3.118 22.870 3.114 1.00 0.00 -ATOM 2079 C2 C3N 341 2.433 23.144 2.276 1.00 0.00 -ATOM 2080 C3 C3N 341 1.554 23.636 1.254 1.00 0.00 -ATOM 2081 H4 C3N 341 1.946 24.458 0.755 1.00 0.00 -ATOM 2082 H5 C3N 341 1.390 22.908 0.463 1.00 0.00 -ATOM 2083 H6 C3N 341 0.598 23.893 1.727 1.00 0.00 -TER -ATOM 2084 N1 C3N 342 26.485 21.810 6.843 1.00 0.00 -ATOM 2085 C2 C3N 342 27.445 22.279 6.519 1.00 0.00 -ATOM 2086 C3 C3N 342 28.604 23.015 6.102 1.00 0.00 -ATOM 2087 H4 C3N 342 28.822 23.807 6.737 1.00 0.00 -ATOM 2088 H5 C3N 342 29.508 22.410 6.124 1.00 0.00 -ATOM 2089 H6 C3N 342 28.424 23.378 5.082 1.00 0.00 -TER -ATOM 2090 N1 C3N 343 11.854 7.834 28.600 1.00 0.00 -ATOM 2091 C2 C3N 343 11.335 7.247 27.805 1.00 0.00 -ATOM 2092 C3 C3N 343 10.559 6.466 26.884 1.00 0.00 -ATOM 2093 H4 C3N 343 9.586 6.818 26.788 1.00 0.00 -ATOM 2094 H5 C3N 343 10.950 6.512 25.871 1.00 0.00 -ATOM 2095 H6 C3N 343 10.560 5.428 27.237 1.00 0.00 -TER -ATOM 2096 N1 C3N 344 26.589 10.656 28.856 1.00 0.00 -ATOM 2097 C2 C3N 344 26.197 10.893 27.838 1.00 0.00 -ATOM 2098 C3 C3N 344 25.566 11.245 26.597 1.00 0.00 -ATOM 2099 H4 C3N 344 25.227 12.226 26.588 1.00 0.00 -ATOM 2100 H5 C3N 344 26.254 11.202 25.757 1.00 0.00 -ATOM 2101 H6 C3N 344 24.734 10.548 26.433 1.00 0.00 -TER -ATOM 2102 N1 C3N 345 27.128 15.738 24.966 1.00 0.00 -ATOM 2103 C2 C3N 345 27.875 16.272 24.332 1.00 0.00 -ATOM 2104 C3 C3N 345 28.880 16.821 23.467 1.00 0.00 -ATOM 2105 H4 C3N 345 28.780 16.498 22.485 1.00 0.00 -ATOM 2106 H5 C3N 345 28.812 17.904 23.390 1.00 0.00 -ATOM 2107 H6 C3N 345 29.862 16.537 23.867 1.00 0.00 -TER -ATOM 2108 N1 C3N 346 17.531 25.196 5.340 1.00 0.00 -ATOM 2109 C2 C3N 346 16.795 25.658 4.639 1.00 0.00 -ATOM 2110 C3 C3N 346 15.969 26.310 3.664 1.00 0.00 -ATOM 2111 H4 C3N 346 16.232 26.062 2.690 1.00 0.00 -ATOM 2112 H5 C3N 346 14.927 26.006 3.734 1.00 0.00 -ATOM 2113 H6 C3N 346 16.052 27.393 3.821 1.00 0.00 -TER -ATOM 2114 N1 C3N 347 11.767 0.030 24.202 1.00 0.00 -ATOM 2115 C2 C3N 347 11.118 0.446 25.009 1.00 0.00 -ATOM 2116 C3 C3N 347 10.410 1.021 26.118 1.00 0.00 -ATOM 2117 H4 C3N 347 10.685 2.007 26.296 1.00 0.00 -ATOM 2118 H5 C3N 347 9.339 1.080 25.939 1.00 0.00 -ATOM 2119 H6 C3N 347 10.606 0.401 27.001 1.00 0.00 -TER -ATOM 2120 N1 C3N 348 8.254 13.304 29.830 1.00 0.00 -ATOM 2121 C2 C3N 348 7.378 12.947 29.236 1.00 0.00 -ATOM 2122 C3 C3N 348 6.353 12.418 28.382 1.00 0.00 -ATOM 2123 H4 C3N 348 6.417 11.387 28.276 1.00 0.00 -ATOM 2124 H5 C3N 348 5.356 12.573 28.788 1.00 0.00 -ATOM 2125 H6 C3N 348 6.439 12.912 27.406 1.00 0.00 -TER -ATOM 2126 N1 C3N 349 1.750 0.035 8.392 1.00 0.00 -ATOM 2127 C2 C3N 349 2.697 0.347 7.889 1.00 0.00 -ATOM 2128 C3 C3N 349 3.920 0.607 7.185 1.00 0.00 -ATOM 2129 H4 C3N 349 3.845 0.398 6.170 1.00 0.00 -ATOM 2130 H5 C3N 349 4.197 1.658 7.212 1.00 0.00 -ATOM 2131 H6 C3N 349 4.710 0.001 7.646 1.00 0.00 -TER -ATOM 2132 N1 C3N 350 24.746 21.655 9.097 1.00 0.00 -ATOM 2133 C2 C3N 350 25.791 21.435 9.424 1.00 0.00 -ATOM 2134 C3 C3N 350 27.169 21.293 9.799 1.00 0.00 -ATOM 2135 H4 C3N 350 27.485 22.047 10.441 1.00 0.00 -ATOM 2136 H5 C3N 350 27.352 20.382 10.363 1.00 0.00 -ATOM 2137 H6 C3N 350 27.770 21.291 8.882 1.00 0.00 -TER -ATOM 2138 N1 C3N 351 24.832 15.025 9.842 1.00 0.00 -ATOM 2139 C2 C3N 351 25.263 15.767 9.127 1.00 0.00 -ATOM 2140 C3 C3N 351 25.907 16.609 8.160 1.00 0.00 -ATOM 2141 H4 C3N 351 25.884 16.205 7.203 1.00 0.00 -ATOM 2142 H5 C3N 351 25.407 17.568 8.047 1.00 0.00 -ATOM 2143 H6 C3N 351 26.943 16.766 8.487 1.00 0.00 -TER -ATOM 2144 N1 C3N 352 8.360 5.666 7.761 1.00 0.00 -ATOM 2145 C2 C3N 352 8.812 5.784 8.775 1.00 0.00 -ATOM 2146 C3 C3N 352 9.295 5.831 10.126 1.00 0.00 -ATOM 2147 H4 C3N 352 9.573 4.896 10.481 1.00 0.00 -ATOM 2148 H5 C3N 352 10.203 6.422 10.220 1.00 0.00 -ATOM 2149 H6 C3N 352 8.504 6.261 10.752 1.00 0.00 -TER -ATOM 2150 N1 C3N 353 12.327 29.646 11.358 1.00 0.00 -ATOM 2151 C2 C3N 353 12.942 29.531 10.434 1.00 0.00 -ATOM 2152 C3 C3N 353 13.634 29.278 9.202 1.00 0.00 -ATOM 2153 H4 C3N 353 13.015 29.373 8.373 1.00 0.00 -ATOM 2154 H5 C3N 353 14.426 30.000 9.017 1.00 0.00 -ATOM 2155 H6 C3N 353 14.056 28.267 9.254 1.00 0.00 -TER -ATOM 2156 N1 C3N 354 10.215 30.000 11.861 1.00 0.00 -ATOM 2157 C2 C3N 354 9.241 29.730 12.336 1.00 0.00 -ATOM 2158 C3 C3N 354 8.058 29.258 12.997 1.00 0.00 -ATOM 2159 H4 C3N 354 8.219 29.058 14.003 1.00 0.00 -ATOM 2160 H5 C3N 354 7.264 30.001 13.005 1.00 0.00 -ATOM 2161 H6 C3N 354 7.717 28.355 12.475 1.00 0.00 -TER -ATOM 2162 N1 C3N 355 4.590 4.968 16.395 1.00 0.00 -ATOM 2163 C2 C3N 355 3.911 4.189 16.818 1.00 0.00 -ATOM 2164 C3 C3N 355 3.165 3.115 17.408 1.00 0.00 -ATOM 2165 H4 C3N 355 3.415 2.957 18.403 1.00 0.00 -ATOM 2166 H5 C3N 355 2.098 3.322 17.440 1.00 0.00 -ATOM 2167 H6 C3N 355 3.351 2.210 16.816 1.00 0.00 -TER -ATOM 2168 N1 C3N 356 5.930 13.366 4.401 1.00 0.00 -ATOM 2169 C2 C3N 356 6.543 12.881 3.604 1.00 0.00 -ATOM 2170 C3 C3N 356 7.202 12.234 2.506 1.00 0.00 -ATOM 2171 H4 C3N 356 6.973 12.672 1.592 1.00 0.00 -ATOM 2172 H5 C3N 356 8.284 12.315 2.567 1.00 0.00 -ATOM 2173 H6 C3N 356 6.907 11.177 2.511 1.00 0.00 -TER -ATOM 2174 N1 C3N 357 13.491 10.291 6.425 1.00 0.00 -ATOM 2175 C2 C3N 357 12.736 11.019 6.807 1.00 0.00 -ATOM 2176 C3 C3N 357 11.727 11.850 7.400 1.00 0.00 -ATOM 2177 H4 C3N 357 11.855 11.960 8.425 1.00 0.00 -ATOM 2178 H5 C3N 357 11.758 12.870 7.026 1.00 0.00 -ATOM 2179 H6 C3N 357 10.750 11.402 7.180 1.00 0.00 -TER -ATOM 2180 N1 C3N 358 16.108 27.075 19.627 1.00 0.00 -ATOM 2181 C2 C3N 358 17.213 27.078 19.469 1.00 0.00 -ATOM 2182 C3 C3N 358 18.626 26.931 19.262 1.00 0.00 -ATOM 2183 H4 C3N 358 18.847 26.366 18.419 1.00 0.00 -ATOM 2184 H5 C3N 358 19.117 27.882 19.069 1.00 0.00 -ATOM 2185 H6 C3N 358 19.052 26.467 20.160 1.00 0.00 -TER -ATOM 2186 N1 C3N 359 13.146 26.324 8.763 1.00 0.00 -ATOM 2187 C2 C3N 359 12.060 26.568 8.847 1.00 0.00 -ATOM 2188 C3 C3N 359 10.690 26.995 8.857 1.00 0.00 -ATOM 2189 H4 C3N 359 10.282 27.043 7.904 1.00 0.00 -ATOM 2190 H5 C3N 359 10.043 26.294 9.379 1.00 0.00 -ATOM 2191 H6 C3N 359 10.646 27.977 9.345 1.00 0.00 -TER -ATOM 2192 N1 C3N 360 23.796 10.064 19.391 1.00 0.00 -ATOM 2193 C2 C3N 360 23.040 9.447 19.933 1.00 0.00 -ATOM 2194 C3 C3N 360 21.963 8.733 20.556 1.00 0.00 -ATOM 2195 H4 C3N 360 21.306 8.323 19.865 1.00 0.00 -ATOM 2196 H5 C3N 360 22.310 7.873 21.124 1.00 0.00 -ATOM 2197 H6 C3N 360 21.437 9.429 21.221 1.00 0.00 -TER -ATOM 2198 N1 C3N 361 15.218 11.855 3.405 1.00 0.00 -ATOM 2199 C2 C3N 361 15.515 12.358 2.454 1.00 0.00 -ATOM 2200 C3 C3N 361 15.830 12.889 1.158 1.00 0.00 -ATOM 2201 H4 C3N 361 14.993 12.978 0.551 1.00 0.00 -ATOM 2202 H5 C3N 361 16.219 13.904 1.211 1.00 0.00 -ATOM 2203 H6 C3N 361 16.574 12.229 0.695 1.00 0.00 -TER -ATOM 2204 N1 C3N 362 24.022 26.090 7.943 1.00 0.00 -ATOM 2205 C2 C3N 362 24.967 25.535 7.728 1.00 0.00 -ATOM 2206 C3 C3N 362 26.106 24.695 7.487 1.00 0.00 -ATOM 2207 H4 C3N 362 25.900 23.930 6.816 1.00 0.00 -ATOM 2208 H5 C3N 362 26.926 25.235 7.020 1.00 0.00 -ATOM 2209 H6 C3N 362 26.431 24.285 8.451 1.00 0.00 -TER -ATOM 2210 N1 C3N 363 16.416 10.342 8.436 1.00 0.00 -ATOM 2211 C2 C3N 363 15.531 9.863 8.921 1.00 0.00 -ATOM 2212 C3 C3N 363 14.313 9.296 9.426 1.00 0.00 -ATOM 2213 H4 C3N 363 13.853 8.669 8.738 1.00 0.00 -ATOM 2214 H5 C3N 363 14.482 8.655 10.287 1.00 0.00 -ATOM 2215 H6 C3N 363 13.646 10.122 9.702 1.00 0.00 -TER -ATOM 2216 N1 C3N 364 13.009 0.039 16.320 1.00 0.00 -ATOM 2217 C2 C3N 364 12.008 0.378 16.679 1.00 0.00 -ATOM 2218 C3 C3N 364 10.709 0.680 17.209 1.00 0.00 -ATOM 2219 H4 C3N 364 10.665 0.566 18.240 1.00 0.00 -ATOM 2220 H5 C3N 364 10.430 1.719 17.053 1.00 0.00 -ATOM 2221 H6 C3N 364 9.982 0.021 16.717 1.00 0.00 -TER -ATOM 2222 N1 C3N 365 6.402 18.370 2.599 1.00 0.00 -ATOM 2223 C2 C3N 365 6.902 17.872 1.733 1.00 0.00 -ATOM 2224 C3 C3N 365 7.460 17.111 0.652 1.00 0.00 -ATOM 2225 H4 C3N 365 6.732 16.734 0.015 1.00 0.00 -ATOM 2226 H5 C3N 365 8.085 17.717 0.000 1.00 0.00 -ATOM 2227 H6 C3N 365 8.053 16.296 1.085 1.00 0.00 -TER -ATOM 2228 N1 C3N 366 26.416 5.623 14.436 1.00 0.00 -ATOM 2229 C2 C3N 366 25.595 5.435 15.168 1.00 0.00 -ATOM 2230 C3 C3N 366 24.648 5.168 16.213 1.00 0.00 -ATOM 2231 H4 C3N 366 24.801 5.764 17.050 1.00 0.00 -ATOM 2232 H5 C3N 366 23.628 5.399 15.915 1.00 0.00 -ATOM 2233 H6 C3N 366 24.727 4.106 16.477 1.00 0.00 -TER -ATOM 2234 N1 C3N 367 23.306 0.000 15.282 1.00 0.00 -ATOM 2235 C2 C3N 367 23.719 0.860 14.702 1.00 0.00 -ATOM 2236 C3 C3N 367 24.338 1.865 13.886 1.00 0.00 -ATOM 2237 H4 C3N 367 24.273 1.649 12.872 1.00 0.00 -ATOM 2238 H5 C3N 367 23.847 2.831 13.975 1.00 0.00 -ATOM 2239 H6 C3N 367 25.387 1.951 14.195 1.00 0.00 -TER -ATOM 2240 N1 C3N 368 8.249 12.876 25.288 1.00 0.00 -ATOM 2241 C2 C3N 368 8.585 13.811 24.779 1.00 0.00 -ATOM 2242 C3 C3N 368 8.995 14.940 23.993 1.00 0.00 -ATOM 2243 H4 C3N 368 8.283 15.212 23.288 1.00 0.00 -ATOM 2244 H5 C3N 368 9.120 15.838 24.593 1.00 0.00 -ATOM 2245 H6 C3N 368 9.943 14.684 23.504 1.00 0.00 -TER -ATOM 2246 N1 C3N 369 8.540 13.618 7.196 1.00 0.00 -ATOM 2247 C2 C3N 369 9.094 13.237 6.305 1.00 0.00 -ATOM 2248 C3 C3N 369 9.670 12.727 5.094 1.00 0.00 -ATOM 2249 H4 C3N 369 9.349 13.244 4.253 1.00 0.00 -ATOM 2250 H5 C3N 369 10.751 12.842 5.070 1.00 0.00 -ATOM 2251 H6 C3N 369 9.407 11.664 5.017 1.00 0.00 -TER -ATOM 2252 N1 C3N 370 16.541 2.971 21.865 1.00 0.00 -ATOM 2253 C2 C3N 370 15.739 2.869 21.094 1.00 0.00 -ATOM 2254 C3 C3N 370 14.613 2.714 20.219 1.00 0.00 -ATOM 2255 H4 C3N 370 13.830 3.352 20.462 1.00 0.00 -ATOM 2256 H5 C3N 370 14.849 2.976 19.190 1.00 0.00 -ATOM 2257 H6 C3N 370 14.287 1.667 20.271 1.00 0.00 -TER -ATOM 2258 N1 C3N 371 27.495 7.150 1.201 1.00 0.00 -ATOM 2259 C2 C3N 371 28.265 7.128 2.009 1.00 0.00 -ATOM 2260 C3 C3N 371 29.161 7.188 3.129 1.00 0.00 -ATOM 2261 H4 C3N 371 28.709 6.890 4.015 1.00 0.00 -ATOM 2262 H5 C3N 371 29.999 6.504 3.024 1.00 0.00 -ATOM 2263 H6 C3N 371 29.529 8.218 3.212 1.00 0.00 -TER -ATOM 2264 N1 C3N 372 15.426 3.665 12.936 1.00 0.00 -ATOM 2265 C2 C3N 372 15.857 3.242 13.875 1.00 0.00 -ATOM 2266 C3 C3N 372 16.285 2.747 15.152 1.00 0.00 -ATOM 2267 H4 C3N 372 15.583 2.119 15.590 1.00 0.00 -ATOM 2268 H5 C3N 372 17.175 2.127 15.079 1.00 0.00 -ATOM 2269 H6 C3N 372 16.485 3.611 15.799 1.00 0.00 -TER -ATOM 2270 N1 C3N 373 23.229 21.941 26.014 1.00 0.00 -ATOM 2271 C2 C3N 373 22.172 22.162 26.297 1.00 0.00 -ATOM 2272 C3 C3N 373 20.869 22.551 26.756 1.00 0.00 -ATOM 2273 H4 C3N 373 20.701 23.571 26.658 1.00 0.00 -ATOM 2274 H5 C3N 373 20.072 22.100 26.169 1.00 0.00 -ATOM 2275 H6 C3N 373 20.776 22.244 27.806 1.00 0.00 -TER -ATOM 2276 N1 C3N 374 5.312 21.698 18.325 1.00 0.00 -ATOM 2277 C2 C3N 374 5.121 22.482 19.096 1.00 0.00 -ATOM 2278 C3 C3N 374 4.735 23.502 20.029 1.00 0.00 -ATOM 2279 H4 C3N 374 3.868 23.261 20.545 1.00 0.00 -ATOM 2280 H5 C3N 374 5.473 23.643 20.815 1.00 0.00 -ATOM 2281 H6 C3N 374 4.604 24.438 19.470 1.00 0.00 -TER -ATOM 2282 N1 C3N 375 23.320 5.920 13.589 1.00 0.00 -ATOM 2283 C2 C3N 375 22.846 6.653 14.286 1.00 0.00 -ATOM 2284 C3 C3N 375 22.185 7.475 15.258 1.00 0.00 -ATOM 2285 H4 C3N 375 22.467 7.246 16.230 1.00 0.00 -ATOM 2286 H5 C3N 375 22.445 8.526 15.156 1.00 0.00 -ATOM 2287 H6 C3N 375 21.103 7.345 15.130 1.00 0.00 -TER -ATOM 2288 N1 C3N 376 29.152 17.168 25.880 1.00 0.00 -ATOM 2289 C2 C3N 376 28.111 17.308 26.257 1.00 0.00 -ATOM 2290 C3 C3N 376 26.816 17.626 26.790 1.00 0.00 -ATOM 2291 H4 C3N 376 26.440 18.518 26.414 1.00 0.00 -ATOM 2292 H5 C3N 376 26.064 16.892 26.512 1.00 0.00 -ATOM 2293 H6 C3N 376 26.904 17.675 27.882 1.00 0.00 -TER -ATOM 2294 N1 C3N 377 2.541 16.825 6.600 1.00 0.00 -ATOM 2295 C2 C3N 377 3.556 16.359 6.603 1.00 0.00 -ATOM 2296 C3 C3N 377 4.789 15.625 6.591 1.00 0.00 -ATOM 2297 H4 C3N 377 4.880 15.016 5.754 1.00 0.00 -ATOM 2298 H5 C3N 377 5.657 16.277 6.530 1.00 0.00 -ATOM 2299 H6 C3N 377 4.835 15.028 7.509 1.00 0.00 -TER -ATOM 2300 N1 C3N 378 23.245 23.147 2.258 1.00 0.00 -ATOM 2301 C2 C3N 378 23.465 23.525 3.286 1.00 0.00 -ATOM 2302 C3 C3N 378 23.651 24.125 4.576 1.00 0.00 -ATOM 2303 H4 C3N 378 22.754 24.274 5.078 1.00 0.00 -ATOM 2304 H5 C3N 378 24.220 23.489 5.250 1.00 0.00 -ATOM 2305 H6 C3N 378 24.174 25.079 4.433 1.00 0.00 -TER -ATOM 2306 N1 C3N 379 12.150 29.754 20.450 1.00 0.00 -ATOM 2307 C2 C3N 379 13.254 29.597 20.502 1.00 0.00 -ATOM 2308 C3 C3N 379 14.655 29.284 20.465 1.00 0.00 -ATOM 2309 H4 C3N 379 15.043 29.311 19.502 1.00 0.00 -ATOM 2310 H5 C3N 379 15.255 30.011 21.006 1.00 0.00 -ATOM 2311 H6 C3N 379 14.789 28.288 20.906 1.00 0.00 -TER -ATOM 2312 N1 C3N 380 2.012 16.299 28.538 1.00 0.00 -ATOM 2313 C2 C3N 380 3.055 16.658 28.712 1.00 0.00 -ATOM 2314 C3 C3N 380 4.344 17.184 29.062 1.00 0.00 -ATOM 2315 H4 C3N 380 4.641 16.903 30.016 1.00 0.00 -ATOM 2316 H5 C3N 380 5.135 16.799 28.422 1.00 0.00 -ATOM 2317 H6 C3N 380 4.296 18.277 28.979 1.00 0.00 -TER -ATOM 2318 N1 C3N 381 24.166 21.401 11.781 1.00 0.00 -ATOM 2319 C2 C3N 381 25.087 21.045 12.301 1.00 0.00 -ATOM 2320 C3 C3N 381 26.249 20.700 13.069 1.00 0.00 -ATOM 2321 H4 C3N 381 26.033 20.559 14.075 1.00 0.00 -ATOM 2322 H5 C3N 381 26.681 19.750 12.763 1.00 0.00 -ATOM 2323 H6 C3N 381 26.987 21.502 12.943 1.00 0.00 -TER -ATOM 2324 N1 C3N 382 30.047 21.897 27.388 1.00 0.00 -ATOM 2325 C2 C3N 382 29.622 20.881 27.567 1.00 0.00 -ATOM 2326 C3 C3N 382 29.158 19.570 27.923 1.00 0.00 -ATOM 2327 H4 C3N 382 28.760 19.537 28.882 1.00 0.00 -ATOM 2328 H5 C3N 382 28.338 19.236 27.292 1.00 0.00 -ATOM 2329 H6 C3N 382 30.003 18.877 27.833 1.00 0.00 -TER -ATOM 2330 N1 C3N 383 14.478 7.351 19.078 1.00 0.00 -ATOM 2331 C2 C3N 383 13.377 7.253 19.236 1.00 0.00 -ATOM 2332 C3 C3N 383 11.973 6.992 19.371 1.00 0.00 -ATOM 2333 H4 C3N 383 11.781 6.088 19.845 1.00 0.00 -ATOM 2334 H5 C3N 383 11.475 7.724 20.003 1.00 0.00 -ATOM 2335 H6 C3N 383 11.529 7.002 18.368 1.00 0.00 -TER -ATOM 2336 N1 C3N 384 19.890 26.286 28.283 1.00 0.00 -ATOM 2337 C2 C3N 384 19.331 26.006 27.357 1.00 0.00 -ATOM 2338 C3 C3N 384 18.626 25.791 26.126 1.00 0.00 -ATOM 2339 H4 C3N 384 19.167 26.110 25.298 1.00 0.00 -ATOM 2340 H5 C3N 384 18.451 24.736 25.928 1.00 0.00 -ATOM 2341 H6 C3N 384 17.668 26.323 26.188 1.00 0.00 -TER -ATOM 2342 N1 C3N 385 16.779 10.694 27.221 1.00 0.00 -ATOM 2343 C2 C3N 385 16.434 11.261 28.118 1.00 0.00 -ATOM 2344 C3 C3N 385 16.109 12.084 29.248 1.00 0.00 -ATOM 2345 H4 C3N 385 16.017 13.087 28.996 1.00 0.00 -ATOM 2346 H5 C3N 385 15.141 11.836 29.676 1.00 0.00 -ATOM 2347 H6 C3N 385 16.895 11.947 30.002 1.00 0.00 -TER -ATOM 2348 N1 C3N 386 29.872 0.000 6.994 1.00 0.00 -ATOM 2349 C2 C3N 386 29.097 0.771 7.218 1.00 0.00 -ATOM 2350 C3 C3N 386 28.020 1.652 7.572 1.00 0.00 -ATOM 2351 H4 C3N 386 27.800 1.622 8.586 1.00 0.00 -ATOM 2352 H5 C3N 386 28.263 2.696 7.391 1.00 0.00 -ATOM 2353 H6 C3N 386 27.142 1.366 6.979 1.00 0.00 -TER -ATOM 2354 N1 C3N 387 18.052 6.071 8.056 1.00 0.00 -ATOM 2355 C2 C3N 387 17.390 5.281 7.627 1.00 0.00 -ATOM 2356 C3 C3N 387 16.457 4.379 7.015 1.00 0.00 -ATOM 2357 H4 C3N 387 16.356 4.544 5.995 1.00 0.00 -ATOM 2358 H5 C3N 387 16.783 3.343 7.077 1.00 0.00 -ATOM 2359 H6 C3N 387 15.491 4.497 7.522 1.00 0.00 -TER -ATOM 2360 N1 C3N 388 23.068 17.175 10.186 1.00 0.00 -ATOM 2361 C2 C3N 388 22.226 17.762 10.625 1.00 0.00 -ATOM 2362 C3 C3N 388 21.199 18.636 11.116 1.00 0.00 -ATOM 2363 H4 C3N 388 20.704 19.136 10.352 1.00 0.00 -ATOM 2364 H5 C3N 388 20.406 18.097 11.627 1.00 0.00 -ATOM 2365 H6 C3N 388 21.667 19.351 11.804 1.00 0.00 -TER -ATOM 2366 N1 C3N 389 4.298 5.321 22.570 1.00 0.00 -ATOM 2367 C2 C3N 389 5.055 4.548 22.295 1.00 0.00 -ATOM 2368 C3 C3N 389 6.113 3.667 21.889 1.00 0.00 -ATOM 2369 H4 C3N 389 7.031 3.938 22.290 1.00 0.00 -ATOM 2370 H5 C3N 389 5.965 2.651 22.246 1.00 0.00 -ATOM 2371 H6 C3N 389 6.155 3.674 20.792 1.00 0.00 -TER -ATOM 2372 N1 C3N 390 3.955 3.946 14.298 1.00 0.00 -ATOM 2373 C2 C3N 390 2.990 4.324 14.713 1.00 0.00 -ATOM 2374 C3 C3N 390 1.818 4.946 15.259 1.00 0.00 -ATOM 2375 H4 C3N 390 1.531 5.790 14.726 1.00 0.00 -ATOM 2376 H5 C3N 390 0.945 4.300 15.207 1.00 0.00 -ATOM 2377 H6 C3N 390 2.029 5.205 16.304 1.00 0.00 -TER -ATOM 2378 N1 C3N 391 28.150 9.931 10.272 1.00 0.00 -ATOM 2379 C2 C3N 391 28.409 10.231 11.315 1.00 0.00 -ATOM 2380 C3 C3N 391 28.783 10.752 12.599 1.00 0.00 -ATOM 2381 H4 C3N 391 28.312 11.652 12.816 1.00 0.00 -ATOM 2382 H5 C3N 391 28.480 10.100 13.414 1.00 0.00 -ATOM 2383 H6 C3N 391 29.873 10.876 12.608 1.00 0.00 -TER -ATOM 2384 N1 C3N 392 6.112 19.151 12.037 1.00 0.00 -ATOM 2385 C2 C3N 392 6.990 18.853 12.659 1.00 0.00 -ATOM 2386 C3 C3N 392 8.138 18.619 13.488 1.00 0.00 -ATOM 2387 H4 C3N 392 8.040 19.042 14.431 1.00 0.00 -ATOM 2388 H5 C3N 392 8.290 17.562 13.694 1.00 0.00 -ATOM 2389 H6 C3N 392 9.016 19.027 12.972 1.00 0.00 -TER -ATOM 2390 N1 C3N 393 22.462 6.415 11.416 1.00 0.00 -ATOM 2391 C2 C3N 393 22.263 7.430 10.998 1.00 0.00 -ATOM 2392 C3 C3N 393 22.157 8.755 10.456 1.00 0.00 -ATOM 2393 H4 C3N 393 22.704 8.871 9.581 1.00 0.00 -ATOM 2394 H5 C3N 393 21.141 9.000 10.158 1.00 0.00 -ATOM 2395 H6 C3N 393 22.501 9.461 11.222 1.00 0.00 -TER -ATOM 2396 N1 C3N 394 4.320 14.368 13.244 1.00 0.00 -ATOM 2397 C2 C3N 394 3.748 13.467 12.915 1.00 0.00 -ATOM 2398 C3 C3N 394 2.935 12.401 12.403 1.00 0.00 -ATOM 2399 H4 C3N 394 2.947 12.356 11.365 1.00 0.00 -ATOM 2400 H5 C3N 394 3.295 11.422 12.708 1.00 0.00 -ATOM 2401 H6 C3N 394 1.911 12.552 12.769 1.00 0.00 -TER -ATOM 2402 N1 C3N 395 7.012 27.953 5.734 1.00 0.00 -ATOM 2403 C2 C3N 395 6.639 26.909 5.868 1.00 0.00 -ATOM 2404 C3 C3N 395 6.294 25.537 6.107 1.00 0.00 -ATOM 2405 H4 C3N 395 6.400 25.268 7.104 1.00 0.00 -ATOM 2406 H5 C3N 395 5.247 25.331 5.895 1.00 0.00 -ATOM 2407 H6 C3N 395 6.932 24.913 5.470 1.00 0.00 -TER -ATOM 2408 N1 C3N 396 3.274 6.796 26.807 1.00 0.00 -ATOM 2409 C2 C3N 396 2.286 7.297 26.949 1.00 0.00 -ATOM 2410 C3 C3N 396 1.007 7.947 26.979 1.00 0.00 -ATOM 2411 H4 C3N 396 0.292 7.443 26.419 1.00 0.00 -ATOM 2412 H5 C3N 396 0.580 7.972 27.979 1.00 0.00 -ATOM 2413 H6 C3N 396 1.139 8.969 26.605 1.00 0.00 -TER -ATOM 2414 N1 C3N 397 4.942 24.298 26.532 1.00 0.00 -ATOM 2415 C2 C3N 397 5.577 23.443 26.196 1.00 0.00 -ATOM 2416 C3 C3N 397 6.505 22.404 25.849 1.00 0.00 -ATOM 2417 H4 C3N 397 6.915 21.943 26.685 1.00 0.00 -ATOM 2418 H5 C3N 397 6.029 21.587 25.312 1.00 0.00 -ATOM 2419 H6 C3N 397 7.293 22.849 25.229 1.00 0.00 -TER -ATOM 2420 N1 C3N 398 0.511 5.286 29.080 1.00 0.00 -ATOM 2421 C2 C3N 398 1.182 4.505 28.649 1.00 0.00 -ATOM 2422 C3 C3N 398 2.117 3.500 28.229 1.00 0.00 -ATOM 2423 H4 C3N 398 2.145 2.689 28.877 1.00 0.00 -ATOM 2424 H5 C3N 398 1.848 3.058 27.273 1.00 0.00 -ATOM 2425 H6 C3N 398 3.106 3.969 28.157 1.00 0.00 -TER -ATOM 2426 N1 C3N 399 8.059 24.792 11.642 1.00 0.00 -ATOM 2427 C2 C3N 399 7.340 24.829 12.495 1.00 0.00 -ATOM 2428 C3 C3N 399 6.441 24.727 13.609 1.00 0.00 -ATOM 2429 H4 C3N 399 6.890 24.306 14.445 1.00 0.00 -ATOM 2430 H5 C3N 399 6.105 25.701 13.959 1.00 0.00 -ATOM 2431 H6 C3N 399 5.578 24.128 13.292 1.00 0.00 -TER -ATOM 2432 N1 C3N 400 7.128 7.910 7.810 1.00 0.00 -ATOM 2433 C2 C3N 400 8.011 8.567 7.996 1.00 0.00 -ATOM 2434 C3 C3N 400 9.233 9.288 8.212 1.00 0.00 -ATOM 2435 H4 C3N 400 9.903 9.179 7.426 1.00 0.00 -ATOM 2436 H5 C3N 400 9.075 10.362 8.268 1.00 0.00 -ATOM 2437 H6 C3N 400 9.676 8.928 9.149 1.00 0.00 -TER -ATOM 2438 N1 C3N 401 17.618 4.207 12.977 1.00 0.00 -ATOM 2439 C2 C3N 401 18.455 3.607 13.408 1.00 0.00 -ATOM 2440 C3 C3N 401 19.525 2.751 13.835 1.00 0.00 -ATOM 2441 H4 C3N 401 20.289 2.691 13.135 1.00 0.00 -ATOM 2442 H5 C3N 401 20.021 3.125 14.728 1.00 0.00 -ATOM 2443 H6 C3N 401 19.103 1.758 14.032 1.00 0.00 -TER -ATOM 2444 N1 C3N 402 2.700 2.355 11.856 1.00 0.00 -ATOM 2445 C2 C3N 402 1.841 3.035 11.644 1.00 0.00 -ATOM 2446 C3 C3N 402 0.648 3.808 11.444 1.00 0.00 -ATOM 2447 H4 C3N 402 0.147 4.002 12.332 1.00 0.00 -ATOM 2448 H5 C3N 402 0.859 4.798 11.046 1.00 0.00 -ATOM 2449 H6 C3N 402 0.002 3.257 10.749 1.00 0.00 -TER -ATOM 2450 N1 C3N 403 19.377 14.895 7.586 1.00 0.00 -ATOM 2451 C2 C3N 403 19.952 15.563 6.900 1.00 0.00 -ATOM 2452 C3 C3N 403 20.590 16.530 6.053 1.00 0.00 -ATOM 2453 H4 C3N 403 20.829 17.405 6.559 1.00 0.00 -ATOM 2454 H5 C3N 403 21.547 16.181 5.675 1.00 0.00 -ATOM 2455 H6 C3N 403 19.914 16.742 5.215 1.00 0.00 -TER -ATOM 2456 N1 C3N 404 29.768 9.668 20.330 1.00 0.00 -ATOM 2457 C2 C3N 404 29.052 10.443 19.966 1.00 0.00 -ATOM 2458 C3 C3N 404 28.249 11.504 19.428 1.00 0.00 -ATOM 2459 H4 C3N 404 28.341 11.589 18.398 1.00 0.00 -ATOM 2460 H5 C3N 404 27.185 11.335 19.578 1.00 0.00 -ATOM 2461 H6 C3N 404 28.550 12.437 19.920 1.00 0.00 -TER -ATOM 2462 Cl- Cl- 405 30.557 15.572 6.577 1.00 0.00 -TER -ATOM 2463 Cl- Cl- 406 6.557 -0.428 19.577 1.00 0.00 -TER -ATOM 2464 Cl- Cl- 407 15.557 21.572 33.577 1.00 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1990 1991 1992 1993 - 1990 1991 1992 1993 1991 1992 1993 1992 1993 1993 - 0 1995 1996 1997 1998 1999 1996 1997 1998 1999 - 1997 1998 1999 1998 1999 1999 0 2001 2002 2003 - 2004 2005 2002 2003 2004 2005 2003 2004 2005 2004 - 2005 2005 0 2007 2008 2009 2010 2011 2008 2009 - 2010 2011 2009 2010 2011 2010 2011 2011 0 2013 - 2014 2015 2016 2017 2014 2015 2016 2017 2015 2016 - 2017 2016 2017 2017 0 2019 2020 2021 2022 2023 - 2020 2021 2022 2023 2021 2022 2023 2022 2023 2023 - 0 2025 2026 2027 2028 2029 2026 2027 2028 2029 - 2027 2028 2029 2028 2029 2029 0 2031 2032 2033 - 2034 2035 2032 2033 2034 2035 2033 2034 2035 2034 - 2035 2035 0 2037 2038 2039 2040 2041 2038 2039 - 2040 2041 2039 2040 2041 2040 2041 2041 0 2043 - 2044 2045 2046 2047 2044 2045 2046 2047 2045 2046 - 2047 2046 2047 2047 0 2049 2050 2051 2052 2053 - 2050 2051 2052 2053 2051 2052 2053 2052 2053 2053 - 0 2055 2056 2057 2058 2059 2056 2057 2058 2059 - 2057 2058 2059 2058 2059 2059 0 2061 2062 2063 - 2064 2065 2062 2063 2064 2065 2063 2064 2065 2064 - 2065 2065 0 2067 2068 2069 2070 2071 2068 2069 - 2070 2071 2069 2070 2071 2070 2071 2071 0 2073 - 2074 2075 2076 2077 2074 2075 2076 2077 2075 2076 - 2077 2076 2077 2077 0 2079 2080 2081 2082 2083 - 2080 2081 2082 2083 2081 2082 2083 2082 2083 2083 - 0 2085 2086 2087 2088 2089 2086 2087 2088 2089 - 2087 2088 2089 2088 2089 2089 0 2091 2092 2093 - 2094 2095 2092 2093 2094 2095 2093 2094 2095 2094 - 2095 2095 0 2097 2098 2099 2100 2101 2098 2099 - 2100 2101 2099 2100 2101 2100 2101 2101 0 2103 - 2104 2105 2106 2107 2104 2105 2106 2107 2105 2106 - 2107 2106 2107 2107 0 2109 2110 2111 2112 2113 - 2110 2111 2112 2113 2111 2112 2113 2112 2113 2113 - 0 2115 2116 2117 2118 2119 2116 2117 2118 2119 - 2117 2118 2119 2118 2119 2119 0 2121 2122 2123 - 2124 2125 2122 2123 2124 2125 2123 2124 2125 2124 - 2125 2125 0 2127 2128 2129 2130 2131 2128 2129 - 2130 2131 2129 2130 2131 2130 2131 2131 0 2133 - 2134 2135 2136 2137 2134 2135 2136 2137 2135 2136 - 2137 2136 2137 2137 0 2139 2140 2141 2142 2143 - 2140 2141 2142 2143 2141 2142 2143 2142 2143 2143 - 0 2145 2146 2147 2148 2149 2146 2147 2148 2149 - 2147 2148 2149 2148 2149 2149 0 2151 2152 2153 - 2154 2155 2152 2153 2154 2155 2153 2154 2155 2154 - 2155 2155 0 2157 2158 2159 2160 2161 2158 2159 - 2160 2161 2159 2160 2161 2160 2161 2161 0 2163 - 2164 2165 2166 2167 2164 2165 2166 2167 2165 2166 - 2167 2166 2167 2167 0 2169 2170 2171 2172 2173 - 2170 2171 2172 2173 2171 2172 2173 2172 2173 2173 - 0 2175 2176 2177 2178 2179 2176 2177 2178 2179 - 2177 2178 2179 2178 2179 2179 0 2181 2182 2183 - 2184 2185 2182 2183 2184 2185 2183 2184 2185 2184 - 2185 2185 0 2187 2188 2189 2190 2191 2188 2189 - 2190 2191 2189 2190 2191 2190 2191 2191 0 2193 - 2194 2195 2196 2197 2194 2195 2196 2197 2195 2196 - 2197 2196 2197 2197 0 2199 2200 2201 2202 2203 - 2200 2201 2202 2203 2201 2202 2203 2202 2203 2203 - 0 2205 2206 2207 2208 2209 2206 2207 2208 2209 - 2207 2208 2209 2208 2209 2209 0 2211 2212 2213 - 2214 2215 2212 2213 2214 2215 2213 2214 2215 2214 - 2215 2215 0 2217 2218 2219 2220 2221 2218 2219 - 2220 2221 2219 2220 2221 2220 2221 2221 0 2223 - 2224 2225 2226 2227 2224 2225 2226 2227 2225 2226 - 2227 2226 2227 2227 0 2229 2230 2231 2232 2233 - 2230 2231 2232 2233 2231 2232 2233 2232 2233 2233 - 0 2235 2236 2237 2238 2239 2236 2237 2238 2239 - 2237 2238 2239 2238 2239 2239 0 2241 2242 2243 - 2244 2245 2242 2243 2244 2245 2243 2244 2245 2244 - 2245 2245 0 2247 2248 2249 2250 2251 2248 2249 - 2250 2251 2249 2250 2251 2250 2251 2251 0 2253 - 2254 2255 2256 2257 2254 2255 2256 2257 2255 2256 - 2257 2256 2257 2257 0 2259 2260 2261 2262 2263 - 2260 2261 2262 2263 2261 2262 2263 2262 2263 2263 - 0 2265 2266 2267 2268 2269 2266 2267 2268 2269 - 2267 2268 2269 2268 2269 2269 0 2271 2272 2273 - 2274 2275 2272 2273 2274 2275 2273 2274 2275 2274 - 2275 2275 0 2277 2278 2279 2280 2281 2278 2279 - 2280 2281 2279 2280 2281 2280 2281 2281 0 2283 - 2284 2285 2286 2287 2284 2285 2286 2287 2285 2286 - 2287 2286 2287 2287 0 2289 2290 2291 2292 2293 - 2290 2291 2292 2293 2291 2292 2293 2292 2293 2293 - 0 2295 2296 2297 2298 2299 2296 2297 2298 2299 - 2297 2298 2299 2298 2299 2299 0 2301 2302 2303 - 2304 2305 2302 2303 2304 2305 2303 2304 2305 2304 - 2305 2305 0 2307 2308 2309 2310 2311 2308 2309 - 2310 2311 2309 2310 2311 2310 2311 2311 0 2313 - 2314 2315 2316 2317 2314 2315 2316 2317 2315 2316 - 2317 2316 2317 2317 0 2319 2320 2321 2322 2323 - 2320 2321 2322 2323 2321 2322 2323 2322 2323 2323 - 0 2325 2326 2327 2328 2329 2326 2327 2328 2329 - 2327 2328 2329 2328 2329 2329 0 2331 2332 2333 - 2334 2335 2332 2333 2334 2335 2333 2334 2335 2334 - 2335 2335 0 2337 2338 2339 2340 2341 2338 2339 - 2340 2341 2339 2340 2341 2340 2341 2341 0 2343 - 2344 2345 2346 2347 2344 2345 2346 2347 2345 2346 - 2347 2346 2347 2347 0 2349 2350 2351 2352 2353 - 2350 2351 2352 2353 2351 2352 2353 2352 2353 2353 - 0 2355 2356 2357 2358 2359 2356 2357 2358 2359 - 2357 2358 2359 2358 2359 2359 0 2361 2362 2363 - 2364 2365 2362 2363 2364 2365 2363 2364 2365 2364 - 2365 2365 0 2367 2368 2369 2370 2371 2368 2369 - 2370 2371 2369 2370 2371 2370 2371 2371 0 2373 - 2374 2375 2376 2377 2374 2375 2376 2377 2375 2376 - 2377 2376 2377 2377 0 2379 2380 2381 2382 2383 - 2380 2381 2382 2383 2381 2382 2383 2382 2383 2383 - 0 2385 2386 2387 2388 2389 2386 2387 2388 2389 - 2387 2388 2389 2388 2389 2389 0 2391 2392 2393 - 2394 2395 2392 2393 2394 2395 2393 2394 2395 2394 - 2395 2395 0 2397 2398 2399 2400 2401 2398 2399 - 2400 2401 2399 2400 2401 2400 2401 2401 0 2403 - 2404 2405 2406 2407 2404 2405 2406 2407 2405 2406 - 2407 2406 2407 2407 0 2409 2410 2411 2412 2413 - 2410 2411 2412 2413 2411 2412 2413 2412 2413 2413 - 0 2415 2416 2417 2418 2419 2416 2417 2418 2419 - 2417 2418 2419 2418 2419 2419 0 2421 2422 2423 - 2424 2425 2422 2423 2424 2425 2423 2424 2425 2424 - 2425 2425 0 2427 2428 2429 2430 2431 2428 2429 - 2430 2431 2429 2430 2431 2430 2431 2431 0 2433 - 2434 2435 2436 2437 2434 2435 2436 2437 2435 2436 - 2437 2436 2437 2437 0 2439 2440 2441 2442 2443 - 2440 2441 2442 2443 2441 2442 2443 2442 2443 2443 - 0 2445 2446 2447 2448 2449 2446 2447 2448 2449 - 2447 2448 2449 2448 2449 2449 0 2451 2452 2453 - 2454 2455 2452 2453 2454 2455 2453 2454 2455 2454 - 2455 2455 0 2457 2458 2459 2460 2461 2458 2459 - 2460 2461 2459 2460 2461 2460 2461 2461 0 0 - 0 0 -%FLAG HBOND_ACOEF -%FORMAT(5E16.8) - -%FLAG HBOND_BCOEF -%FORMAT(5E16.8) - -%FLAG HBCUT -%FORMAT(5E16.8) - -%FLAG AMBER_ATOM_TYPE -%FORMAT(20a4) -M1 Y7 ca ca ca ca cp cp ca ca ca ca Y8 h4 ha ha ha ha ha ha -h4 Y9 ca ca ca ca cp cp ca ca ca ca Z1 h4 ha ha ha ha ha ha -h4 Z2 ca ca ca ca cp cp ca ca ca ca Z3 h4 ha ha ha ha ha ha -h4 YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN -YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT -HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC -HC Cl- Cl- Cl- -%FLAG TREE_CHAIN_CLASSIFICATION -%FORMAT(20a4) -M BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M 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E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E -E M M M E E E M M M E E E M M M E E E M -M M E E E M M M E E E M M M E E E M M M -E E E M M M E E E M M M E E E M M M E E 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8.50000000E-01 - 8.00000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 -%FLAG IPOL -%FORMAT(1I8) - 0 diff --git a/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.inp b/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.inp deleted file mode 100644 index a370c39..0000000 --- a/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.inp +++ /dev/null @@ -1,19 +0,0 @@ -tolerance 2.00 -filetype pdb -output /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb -# add the solute -structure /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_dry.pdb -number 1 -fixed 15.0 15.0 15.0 0.0 0.0 0.0 -centerofmass -resnumbers 2 -end structure - - -# add solvent solvent -structure /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/ch3cn.pdb -number 400 -inside box 0. 0. 0. 30.0 30.0 30.0 -resnumbers 2 -end structure - diff --git a/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.out b/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.out deleted file mode 100644 index 2fac1bf..0000000 --- a/test_acnsolvated/Co_plus3_bpy3_acn_solvated_packmol.out +++ /dev/null @@ -1,176 +0,0 @@ - -################################################################################ - - PACKMOL - Packing optimization for the automated generation of - starting configurations for molecular dynamics simulations. - - Version 20.010 - -################################################################################ - - Packmol must be run with: packmol < inputfile.inp - - Userguide at: http://m3g.iqm.unicamp.br/packmol - - Reading input file... (Control-C aborts) - Seed for random number generator: 1234567 - Output file: /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb - Reading coordinate file: /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_dry.pdb - Reading coordinate file: /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/ch3cn.pdb - Number of independent structures: 2 - The structures are: - Structure 1 :/home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_dry.pdb( 61 atoms) - Structure 2 :/home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/ch3cn.pdb( 6 atoms) - Maximum number of GENCAN loops for all molecule packing: 400 - Total number of restrictions: 2 - Distance tolerance: 2.0000000000000000 - Residue numbering set for structure 1 : 2 - Swap chains of molecules of structure 1 : F - Residue numbering set for structure 2 : 2 - Swap chains of molecules of structure 2 : F - Number of molecules of type 1 : 1 - Number of molecules of type 2 : 400 - Total number of atoms: 2461 - Molecule /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_dry.pdb( 1 ) will be fixed. - Total number of molecules: 401 - Number of fixed molecules: 1 - Number of free molecules: 400 - Number of variables: 2400 - Total number of fixed atoms: 61 - Maximum internal distance of type 1 : 3.1644331245896149 - All atoms must be within these coordinates: - x: [ -998.15221426677272 , 1001.8477857332273 ] - y: [ -996.79999999999995 , 1003.2000000000000 ] - z: [ -998.03150357995230 , 1001.9684964200477 ] - If the system is larger than this, increase the sidemax parameter. - -################################################################################ - - Building initial approximation ... - -################################################################################ - - Adjusting initial point to fit the constraints - --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - - Molecules of type: 2 - - Packing:|0 100%| - |************************************************* - - Restraint-only function value: 9.2723927472694208E-003 - Maximum violation of the restraints: 9.1330975091023468E-003 - --------------------------------------------------------------------------------- - - Rescaling maximum and minimum coordinates... - Computing size of patches... - Add fixed molecules to permanent arrays... - Reseting center of mass... - --------------------------------------------------------------------------------- - - Setting initial trial coordinates ... - --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - - Molecules of type: 2 - Adjusting random positions to fit the constraints. - Packing:|0 100%| - |******* - Restraint-only function value: 1.0629777886091473E-004 - Maximum violation of the restraints: 1.0044836021788717E-004 - -################################################################################ - - Objective function at initial point: 14922.223387401105 - -################################################################################ - - Packing molecules of type: 2 - -################################################################################ - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 0 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .33447E+01 - Best function value before: f = .14922E+05 - Improvement from best function value: 99.98 % - Improvement from last loop: 99.98 % - Maximum violation of target distance: 0.000000 - Maximum violation of the constraints: .58485E+00 - All-type function value: .33447E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 1 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |**************************** - - Function value from last GENCAN loop: f = .28852E-01 - Best function value before: f = .33447E+01 - Improvement from best function value: 99.14 % - Improvement from last loop: 99.14 % - Maximum violation of target distance: 0.000000 - Maximum violation of the constraints: .64620E-02 - Current structure written to file: /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb --------------------------------------------------------------------------------- - Packing solved for molecules of type 2 - Objective function value: 2.8851531428015015E-002 - Maximum violation of target distance: 0.0000000000000000 - Max. constraint violation: 6.4620351186514633E-003 --------------------------------------------------------------------------------- - -################################################################################ - - Packing all molecules together - -################################################################################ - - - Initial approximation is a solution. Nothing to do. - - Solution written to file: /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb - -################################################################################ - - Success! - Final objective function value: .25169E+00 - Maximum violation of target distance: 0.000000 - Maximum violation of the constraints: .64620E-02 - --------------------------------------------------------------------------------- - - Please cite this work if Packmol was useful: - - L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez, - PACKMOL: A package for building initial configurations for - molecular dynamics simulations. - Journal of Computational Chemistry, 30:2157-2164,2009. - -################################################################################ - - Running time: 0.780049026 seconds. - --------------------------------------------------------------------------------- - - diff --git a/test_acnsolvated/Co_plus3_dry.pdb b/test_acnsolvated/Co_plus3_dry.pdb deleted file mode 100644 index 8a14328..0000000 --- a/test_acnsolvated/Co_plus3_dry.pdb +++ /dev/null @@ -1,66 +0,0 @@ -ATOM 1 CO CO1 1 -0.001 0.016 0.000 1.00 0.00 -TER -ATOM 2 N L01 2 0.642 1.470 1.126 1.00 0.00 -ATOM 3 C L01 2 1.342 1.338 2.278 1.00 0.00 -ATOM 4 C1 L01 2 1.794 2.448 2.990 1.00 0.00 -ATOM 5 C2 L01 2 1.525 3.730 2.497 1.00 0.00 -ATOM 6 C3 L01 2 0.810 3.864 1.302 1.00 0.00 -ATOM 7 C4 L01 2 0.378 2.720 0.628 1.00 0.00 -ATOM 8 C5 L01 2 -0.375 2.721 -0.628 1.00 0.00 -ATOM 9 C6 L01 2 -0.806 3.865 -1.304 1.00 0.00 -ATOM 10 C7 L01 2 -1.521 3.732 -2.498 1.00 0.00 -ATOM 11 C8 L01 2 -1.793 2.450 -2.990 1.00 0.00 -ATOM 12 C9 L01 2 -1.342 1.340 -2.278 1.00 0.00 -ATOM 13 N1 L01 2 -0.642 1.471 -1.126 1.00 0.00 -ATOM 14 H L01 2 -1.535 0.338 -2.629 1.00 0.00 -ATOM 15 H1 L01 2 -2.346 2.309 -3.910 1.00 0.00 -ATOM 16 H2 L01 2 -1.861 4.611 -3.032 1.00 0.00 -ATOM 17 H3 L01 2 -0.593 4.849 -0.908 1.00 0.00 -ATOM 18 H4 L01 2 0.600 4.849 0.906 1.00 0.00 -ATOM 19 H5 L01 2 1.866 4.609 3.030 1.00 0.00 -ATOM 20 H6 L01 2 2.347 2.307 3.910 1.00 0.00 -ATOM 21 H7 L01 2 1.533 0.336 2.630 1.00 0.00 -TER -ATOM 22 N L11 3 -1.769 -0.050 0.812 1.00 0.00 -ATOM 23 C L11 3 -2.220 0.752 1.806 1.00 0.00 -ATOM 24 C1 L11 3 -3.520 0.647 2.296 1.00 0.00 -ATOM 25 C2 L11 3 -4.382 -0.306 1.743 1.00 0.00 -ATOM 26 C3 L11 3 -3.917 -1.127 0.711 1.00 0.00 -ATOM 27 C4 L11 3 -2.605 -0.982 0.254 1.00 0.00 -ATOM 28 C5 L11 3 -2.000 -1.764 -0.826 1.00 0.00 -ATOM 29 C6 L11 3 -2.634 -2.801 -1.515 1.00 0.00 -ATOM 30 C7 L11 3 -1.956 -3.460 -2.545 1.00 0.00 -ATOM 31 C8 L11 3 -0.654 -3.062 -2.867 1.00 0.00 -ATOM 32 C9 L11 3 -0.063 -2.024 -2.147 1.00 0.00 -ATOM 33 N1 L11 3 -0.720 -1.388 -1.147 1.00 0.00 -ATOM 34 H L11 3 0.937 -1.690 -2.374 1.00 0.00 -ATOM 35 H1 L11 3 -0.101 -3.545 -3.663 1.00 0.00 -ATOM 36 H2 L11 3 -2.436 -4.267 -3.086 1.00 0.00 -ATOM 37 H3 L11 3 -3.642 -3.096 -1.255 1.00 0.00 -ATOM 38 H4 L11 3 -4.575 -1.864 0.269 1.00 0.00 -ATOM 39 H5 L11 3 -5.398 -0.408 2.106 1.00 0.00 -ATOM 40 H6 L11 3 -3.847 1.302 3.095 1.00 0.00 -ATOM 41 H7 L11 3 -1.527 1.472 2.213 1.00 0.00 -TER -ATOM 42 N L21 4 0.717 -1.389 1.147 1.00 0.00 -ATOM 43 C L21 4 0.059 -2.024 2.147 1.00 0.00 -ATOM 44 C1 L21 4 0.649 -3.062 2.868 1.00 0.00 -ATOM 45 C2 L21 4 1.951 -3.461 2.546 1.00 0.00 -ATOM 46 C3 L21 4 2.630 -2.803 1.516 1.00 0.00 -ATOM 47 C4 L21 4 1.997 -1.766 0.827 1.00 0.00 -ATOM 48 C5 L21 4 2.603 -0.985 -0.254 1.00 0.00 -ATOM 49 C6 L21 4 3.915 -1.132 -0.711 1.00 0.00 -ATOM 50 C7 L21 4 4.380 -0.312 -1.744 1.00 0.00 -ATOM 51 C8 L21 4 3.520 0.643 -2.297 1.00 0.00 -ATOM 52 C9 L21 4 2.219 0.749 -1.806 1.00 0.00 -ATOM 53 N1 L21 4 1.767 -0.052 -0.812 1.00 0.00 -ATOM 54 H L21 4 1.527 1.469 -2.214 1.00 0.00 -ATOM 55 H1 L21 4 3.847 1.296 -3.096 1.00 0.00 -ATOM 56 H2 L21 4 5.396 -0.415 -2.106 1.00 0.00 -ATOM 57 H3 L21 4 4.571 -1.869 -0.269 1.00 0.00 -ATOM 58 H4 L21 4 3.638 -3.099 1.256 1.00 0.00 -ATOM 59 H5 L21 4 2.431 -4.268 3.087 1.00 0.00 -ATOM 60 H6 L21 4 0.096 -3.544 3.664 1.00 0.00 -ATOM 61 H7 L21 4 -0.941 -1.688 2.374 1.00 0.00 -TER -END diff --git a/test_acnsolvated/Co_plus3_dry.prmtop b/test_acnsolvated/Co_plus3_dry.prmtop deleted file mode 100644 index c22025b..0000000 --- a/test_acnsolvated/Co_plus3_dry.prmtop +++ /dev/null @@ -1,479 +0,0 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 03/19/24 15:55:58 -%FLAG TITLE -%FORMAT(20a4) -default_name -%FLAG POINTERS -%FORMAT(10I8) - 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40 41 27 28 29 33 38 39 40 28 - 29 30 32 33 37 38 39 41 42 53 - 29 30 31 32 33 34 36 37 38 42 - 53 30 31 32 33 35 36 37 31 32 - 33 34 35 36 37 32 33 34 35 36 - 37 33 34 35 36 42 53 34 35 37 - 42 43 47 48 52 53 35 36 37 0 - 39 40 41 0 43 44 45 46 47 48 - 49 52 53 58 60 61 44 45 46 47 - 48 53 59 60 61 45 46 47 58 59 - 60 61 46 47 48 58 59 60 61 47 - 48 49 53 58 59 60 48 49 50 52 - 53 57 58 59 61 49 50 51 52 53 - 54 56 57 58 50 51 52 53 55 56 - 57 51 52 53 54 55 56 57 52 53 - 54 55 56 57 53 54 55 56 54 55 - 57 55 56 57 0 59 60 61 0 -%FLAG HBOND_ACOEF -%FORMAT(5E16.8) - -%FLAG HBOND_BCOEF -%FORMAT(5E16.8) - -%FLAG HBCUT -%FORMAT(5E16.8) - -%FLAG AMBER_ATOM_TYPE -%FORMAT(20a4) -M1 Y7 ca ca ca ca cp cp ca ca ca ca Y8 h4 ha ha ha ha ha ha -h4 Y9 ca ca ca ca cp cp ca ca ca ca Z1 h4 ha ha ha ha ha ha -h4 Z2 ca ca ca ca cp cp ca ca ca ca Z3 h4 ha ha ha ha ha ha -h4 -%FLAG TREE_CHAIN_CLASSIFICATION -%FORMAT(20a4) -M BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA -%FLAG JOIN_ARRAY -%FORMAT(10I8) - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 -%FLAG IROTAT -%FORMAT(10I8) - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 -%FLAG RADIUS_SET -%FORMAT(1a80) -modified Bondi radii (mbondi) -%FLAG RADII -%FORMAT(5E16.8) - 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 - 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 -%FLAG SCREEN -%FORMAT(5E16.8) - 8.00000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 -%FLAG IPOL -%FORMAT(1I8) - 0 diff --git a/test_acnsolvated/ch3cn.pdb b/test_acnsolvated/ch3cn.pdb deleted file mode 100644 index 342578a..0000000 --- a/test_acnsolvated/ch3cn.pdb +++ /dev/null @@ -1,7 +0,0 @@ -ATOM 1 N1 C3N 1 14.182 11.288 13.720 -ATOM 2 C2 C3N 1 13.673 12.188 13.299 -ATOM 3 C3 C3N 1 13.153 13.383 12.698 -ATOM 4 H4 C3N 1 13.342 13.429 11.678 -ATOM 5 H5 C3N 1 12.069 13.440 12.762 -ATOM 6 H6 C3N 1 13.602 14.242 13.212 -TER diff --git a/test_acnsolvated/ch3cn.xyz b/test_acnsolvated/ch3cn.xyz deleted file mode 100644 index 75ba668..0000000 --- a/test_acnsolvated/ch3cn.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 -/home/fren5/AutoSolvae-update/ch3cn/ch3cn.pdb -N 14.18200 11.28800 13.72000 -C 13.67300 12.18800 13.29900 -C 13.15300 13.38300 12.69800 -H 13.34200 13.42900 11.67800 -H 12.06900 13.44000 12.76200 -H 13.60200 14.24200 13.21200 diff --git a/test_acnsolvated/leap_Co_plus3_bpy3_acn_solvated.cmd b/test_acnsolvated/leap_Co_plus3_bpy3_acn_solvated.cmd deleted file mode 100644 index 90b38d9..0000000 --- a/test_acnsolvated/leap_Co_plus3_bpy3_acn_solvated.cmd +++ /dev/null @@ -1,30 +0,0 @@ -source leaprc.protein.ff14SB -source leaprc.gaff -source leaprc.water.tip3p -CO1 = loadmol2 /home/fren5/AutoSolvae-update/FFgen/CO1.mol2 -L01 = loadmol2 /home/fren5/AutoSolvae-update/FFgen/L01.mol2 -L11 = loadmol2 /home/fren5/AutoSolvae-update/FFgen/L11.mol2 -L21 = loadmol2 /home/fren5/AutoSolvae-update/FFgen/L21.mol2 -loadamberparams /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3.frcmod -TMC = loadpdb /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_dry.pdb -bond TMC.1.CO TMC.2.N -bond TMC.1.CO TMC.2.N1 -bond TMC.1.CO TMC.3.N -bond TMC.1.CO TMC.3.N1 -bond TMC.1.CO TMC.4.N -bond TMC.1.CO TMC.4.N1 -loadamberparams /home/fren5/AutoSolvae-update/ch3cn/ch3cn.frcmod -loadamberprep /home/fren5/AutoSolvae-update/ch3cn/ch3cn.prep -SYS = loadpdb /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb -bond SYS.1.CO SYS.2.N -bond SYS.1.CO SYS.2.N1 -bond SYS.1.CO SYS.3.N -bond SYS.1.CO SYS.3.N1 -bond SYS.1.CO SYS.4.N -bond SYS.1.CO SYS.4.N1 -addions SYS Cl- 0 -set SYS box {32.00,32.00,32.00} -check SYS -savepdb SYS /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.pdb -saveamberparm SYS /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.prmtop /home/fren5/AutoSolvae-update/AutoSolvate/test_acnsolvated/Co_plus3_bpy3_acn_solvated.inpcrd -quit