1%% 2%% %CopyrightBegin% 3%% 4%% Copyright Ericsson AB 2001-2016. All Rights Reserved. 5%% 6%% Licensed under the Apache License, Version 2.0 (the "License"); 7%% you may not use this file except in compliance with the License. 8%% You may obtain a copy of the License at 9%% 10%% http://www.apache.org/licenses/LICENSE-2.0 11%% 12%% Unless required by applicable law or agreed to in writing, software 13%% distributed under the License is distributed on an "AS IS" BASIS, 14%% WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15%% See the License for the specific language governing permissions and 16%% limitations under the License. 17%% 18%% %CopyrightEnd% 19%% 20 21-module(pseudoknot_SUITE). 22 23-export([all/0, suite/0,groups/0,init_per_suite/1, end_per_suite/1, 24 init_per_group/2,end_per_group/2,test/1]). 25 26suite() -> [{ct_hooks,[ts_install_cth]}]. 27 28all() -> 29 [test]. 30 31groups() -> 32 []. 33 34init_per_suite(Config) -> 35 Config. 36 37end_per_suite(_Config) -> 38 ok. 39 40init_per_group(_GroupName, Config) -> 41 Config. 42 43end_per_group(_GroupName, Config) -> 44 Config. 45 46 47test(Config) when is_list(Config) -> 48 statistics(runtime), 49 R = loop(1,0), 50 {_,Time} = statistics(runtime), 51 io:format("\nruntime = ~p msecs\nresult = ~p\n", [Time,R]), 52 true = abs(R-33.7976) < 0.0001, 53 {comment,lists:flatten(io_lib:format("Time: ~w", [Time]))}. 54 55append([H|T], Z) -> 56 [H|append(T, Z)]; 57append([], X) -> 58 X. 59 60atan2(Y,X) when X>0.0 -> 61 math:atan(Y/X); 62atan2(Y,X) when Y<0.0 -> 63 if 64 X == 0.0 -> -1.57079632679489661923; 65 true -> math:atan(Y/X) - 3.14159265358979323846 66 end; 67atan2(Y,X) -> 68 if 69 X == 0.0 -> 1.57079632679489661923; 70 true -> math:atan(Y/X) + 3.14159265358979323846 71 end. 72 73% -- POINTS ------------------------------------------------------------------ 74 75%pt ::= {X, Y, Z} where X,Y,Z are floats 76 77pt_sub({X1, Y1, Z1}, {X2, Y2, Z2}) 78 when is_float(X1), is_float(Y1), is_float(Z1), 79 is_float(X2), is_float(Y2), is_float(Z2) -> 80 {X1 - X2, Y1 - Y2, Z1 - Z2}. 81 82pt_dist({X1, Y1, Z1}, {X2, Y2, Z2}) 83 when is_float(X1), is_float(Y1), is_float(Z1), 84 is_float(X2), is_float(Y2), is_float(Z2) -> 85 Dx = X1 - X2, 86 Dy = Y1 - Y2, 87 Dz = Z1 - Z2, 88 math:sqrt(Dx * Dx + Dy * Dy + Dz * Dz). 89 90pt_phi({X, Y, Z}) 91 when is_float(X), is_float(Z) -> 92 B = atan2(X, Z), 93 atan2(math:cos(B) * Z + math:sin(B) * X, Y). 94 95pt_theta ({X, _, Z}) -> 96 atan2(X, Z). 97 98% -- COORDINATE TRANSFORMATIONS ---------------------------------------------- 99 100% The notation for the transformations follows "Paul, R.P. (1981) Robot 101% Manipulators. MIT Press." with the exception that our transformation 102% matrices don't have the perspective terms and are the transpose of 103% Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to 104% Solid Modeling, Computer Science Press" Appendix A. 105% 106% The components of a transformation matrix are named like this: 107% 108% a b c 109% d e f 110% g h i 111% tx ty tz 112% 113% The components tx, ty, and tz are the translation vector. 114 115%tfo ::= {A,B,C,D,E,F,G,H,I,Tx,Ty,Tz} where all elements are floats 116 117tfo_id() -> {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0}. 118 119% The function "tfo-apply" multiplies a transformation matrix, tfo, by a 120% point vector, p. The result is a new point. 121 122tfo_apply ({A,B,C,D,E,F,G,H,I,Tx,Ty,Tz}, {X,Y,Z}) 123 when is_float(A), is_float(B), is_float(C), is_float(D), is_float(E), 124 is_float(F), is_float(G), is_float(H), is_float(I), 125 is_float(Tx), is_float(Ty), is_float(Tz), is_float(X), is_float(Y), is_float(Z) -> 126 {X * A + Y * D + Z * G + Tx, 127 X * B + Y * E + Z * H + Ty, 128 X * C + Y * F + Z * I + Tz}. 129 130% The function "tfo-combine" multiplies two transformation matrices A and B. 131% The result is a new matrix which cumulates the transformations described 132% by A and B. 133 134tfo_combine({A_a,A_b,A_c,A_d,A_e,A_f,A_g,A_h,A_i,A_tx,A_ty,A_tz}, 135 {B_a,B_b,B_c,B_d,B_e,B_f,B_g,B_h,B_i,B_tx,B_ty,B_tz}) 136 when is_float(A_a), is_float(A_b), is_float(A_c), is_float(A_d), is_float(A_e), 137 is_float(A_f), is_float(A_g), is_float(A_h), is_float(A_i), is_float(A_tx), 138 is_float(A_ty), is_float(A_tz), 139 is_float(B_a), is_float(B_b), is_float(B_c), is_float(B_d), is_float(B_e), 140 is_float(B_f), is_float(B_g), is_float(B_h), is_float(B_i), is_float(B_tx), 141 is_float(B_ty), is_float(B_tz) -> 142 {A_a * B_a + A_b * B_d + A_c * B_g, 143 A_a * B_b + A_b * B_e + A_c * B_h, 144 A_a * B_c + A_b * B_f + A_c * B_i, 145 A_d * B_a + A_e * B_d + A_f * B_g, 146 A_d * B_b + A_e * B_e + A_f * B_h, 147 A_d * B_c + A_e * B_f + A_f * B_i, 148 A_g * B_a + A_h * B_d + A_i * B_g, 149 A_g * B_b + A_h * B_e + A_i * B_h, 150 A_g * B_c + A_h * B_f + A_i * B_i, 151 A_tx * B_a + A_ty * B_d + A_tz * B_g + B_tx, 152 A_tx * B_b + A_ty * B_e + A_tz * B_h + B_ty, 153 A_tx * B_c + A_ty * B_f + A_tz * B_i + B_tz}. 154 155% The function "tfo-inv-ortho" computes the inverse of a homogeneous 156% transformation matrix. 157 158tfo_inv_ortho({A,B,C,D,E,F,G,H,I,Tx,Ty,Tz}) 159 when is_float(A), is_float(B), is_float(C), is_float(D), is_float(E), is_float(F), 160 is_float(G), is_float(H), is_float(I), is_float(Tx), is_float(Ty), is_float(Tz) -> 161 {A,D,G, 162 B,E,H, 163 C,F,I, 164 -(A * Tx + B * Ty + C * Tz), 165 -(D * Tx + E * Ty + F * Tz), 166 -(G * Tx + H * Ty + I * Tz)}. 167 168% Given three points p1, p2, and p3, the function "tfo-align" computes 169% a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets 170% mapped to the Y axis and p3 gets mapped to the YZ plane. 171 172tfo_align({X1,Y1,Z1},{X2,Y2,Z2},{X3,Y3,Z3}) 173 when is_float(X1), is_float(Y1), is_float(Z1), 174 is_float(X2), is_float(Y2), is_float(Z2), 175 is_float(X3), is_float(Y3), is_float(Z3) -> 176 X31 = X3 - X1, 177 Y31 = Y3 - Y1, 178 Z31 = Z3 - Z1, 179 Rotpy = pt_sub({X2,Y2,Z2},{X1,Y1,Z1}), 180 Phi = pt_phi(Rotpy), 181 Theta = pt_theta(Rotpy), 182 Sinp = math:sin(Phi), 183 Sint = math:sin(Theta), 184 Cosp = math:cos(Phi), 185 Cost = math:cos(Theta), 186 Sinpsint = Sinp * Sint, 187 Sinpcost = Sinp * Cost, 188 Cospsint = Cosp * Sint, 189 Cospcost = Cosp * Cost, 190 Rotpz = {Cost * X31 - Sint * Z31, 191 Sinpsint * X31 + Cosp * Y31 + Sinpcost * Z31, 192 Cospsint * X31 - Sinp * Y31 + Cospcost * Z31}, 193 Rho = pt_theta(Rotpz), 194 Cosr = math:cos(Rho), 195 Sinr = math:sin(Rho), 196 X = Z1 * Sint - X1 * Cost, 197 Y = -X1 * Sinpsint - Y1 * Cosp - Z1 * Sinpcost, 198 Z = Y1 * Sinp - Z1 * Cospcost - X1 * Cospsint, 199 {Cost * Cosr - Cospsint * Sinr, 200 Sinpsint, 201 Cost * Sinr + Cospsint * Cosr, 202 Sinp * Sinr, 203 Cosp, 204 -Sinp * Cosr, 205 -Sint * Cosr - Cospcost * Sinr, 206 Sinpcost, 207 Cospcost * Cosr - Sint * Sinr, 208 X * Cosr - Z * Sinr, 209 Y, 210 X * Sinr + Z * Cosr}. 211 212% -- NUCLEIC ACID CONFORMATIONS DATA BASE ------------------------------------ 213 214% Numbering of atoms follows the paper: 215% 216% IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) 217% (1983) Abbreviations and Symbols for the Description of 218% Conformations of Polynucleotide Chains. Eur. J. Biochem 131, 219% 9-15. 220 221% Define part common to all 4 nucleotide types. 222 223%nuc ::= { 224% tfo,tfo,tfo,tfo, 225% pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 226% pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 227% A/C/G/U, 228% nuc_specific 229% } 230 231% dgf_base_tfo ; defines the standard position for wc and wc_dumas 232% p_o3'_275_tfo ; defines the standard position for the connect function 233% p_o3'_180_tfo 234% p_o3'_60_tfo 235% p o1p o2p o5' c5' h5' h5'' c4' h4' o4' c1' h1' c2' h2'' o2' h2' c3' 236% h3' o3' n1 n3 c2 c4 c5 c6 237 238type({_,_,_,_,_,_,_,_,_,_, 239 _,_,_,_,_,_,_,_,_,_, 240 _,_,_,_,_,_,_,_,_,X, 241 _}) -> X. 242 243nuc_C1_({_,_,_,_,_,_,_,_,_,_, 244 _,_,_,_,X,_,_,_,_,_, 245 _,_,_,_,_,_,_,_,_,_, 246 _}) -> X. 247 248nuc_C2({_,_,_,_,_,_,_,_,_,_, 249 _,_,_,_,_,_,_,_,_,_, 250 _,_,_,_,_,X,_,_,_,_, 251 _}) -> X. 252 253nuc_C3_({_,_,_,_,_,_,_,_,_,_, 254 _,_,_,_,_,_,_,_,_,_, 255 X,_,_,_,_,_,_,_,_,_, 256 _}) -> X. 257 258nuc_C4({_,_,_,_,_,_,_,_,_,_, 259 _,_,_,_,_,_,_,_,_,_, 260 _,_,_,_,_,_,X,_,_,_, 261 _}) -> X. 262 263nuc_C4_({_,_,_,_,_,_,_,_,_,_, 264 _,X,_,_,_,_,_,_,_,_, 265 _,_,_,_,_,_,_,_,_,_, 266 _}) -> X. 267 268nuc_N1({_,_,_,_,_,_,_,_,_,_, 269 _,_,_,_,_,_,_,_,_,_, 270 _,_,_,X,_,_,_,_,_,_, 271 _}) -> X. 272 273nuc_O3_({_,_,_,_,_,_,_,_,_,_, 274 _,_,_,_,_,_,_,_,_,_, 275 _,_,X,_,_,_,_,_,_,_, 276 _}) -> X. 277 278nuc_P({_,_,_,_,X,_,_,_,_,_, 279 _,_,_,_,_,_,_,_,_,_, 280 _,_,_,_,_,_,_,_,_,_, 281 _}) -> X. 282 283nuc_dgf_base_tfo({X,_,_,_,_,_,_,_,_,_, 284 _,_,_,_,_,_,_,_,_,_, 285 _,_,_,_,_,_,_,_,_,_, 286 _}) -> X. 287 288nuc_p_o3__180_tfo({_,_,X,_,_,_,_,_,_,_, 289 _,_,_,_,_,_,_,_,_,_, 290 _,_,_,_,_,_,_,_,_,_, 291 _}) -> X. 292 293nuc_p_o3__275_tfo({_,X,_,_,_,_,_,_,_,_, 294 _,_,_,_,_,_,_,_,_,_, 295 _,_,_,_,_,_,_,_,_,_, 296 _}) -> X. 297 298nuc_p_o3__60_tfo({_,_,_,X,_,_,_,_,_,_, 299 _,_,_,_,_,_,_,_,_,_, 300 _,_,_,_,_,_,_,_,_,_, 301 _}) -> X. 302 303rA_N9({_,_,_,_,_,_,_,_,_,_, 304 _,_,_,_,_,_,_,_,_,_, 305 _,_,_,_,_,_,_,_,_,a, 306 {_,_,X,_,_,_,_,_}}) -> X. 307 308rG_N9({_,_,_,_,_,_,_,_,_,_, 309 _,_,_,_,_,_,_,_,_,_, 310 _,_,_,_,_,_,_,_,_,g, 311 {_,_,X,_,_,_,_,_,_}}) -> X. 312 313 314%nuc ::= { 315% tfo,tfo,tfo,tfo, 316% pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 317% pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 318% A/C/G/U, 319% nuc_specific 320% } 321 322% Define remaining atoms for each nucleotide type. 323 324%nuc_specific 325% a {N6,N7,N9,C8,H2,H61,H62,H8} 326% c {N4,O2,H41,H42,H5,H6} 327% g {N2,N7,N9,C8,O6,H1,H21,H22,H8} 328% u {O2,O4,H3,H5,H6} 329 330% Database of nucleotide conformations: 331 332rA() -> 333 { 334 {-0.0018, -0.8207, 0.5714, % dgf_base_tfo 335 0.2679, -0.5509, -0.7904, 336 0.9634, 0.1517, 0.2209, 337 0.0073, 8.4030, 0.6232}, 338 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 339 -0.0433, -0.4257, 0.9038, 340 -0.5788, 0.7480, 0.3246, 341 1.5227, 6.9114, -7.0765}, 342 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 343 0.4552, 0.6637, 0.5935, 344 -0.8042, 0.0203, 0.5941, 345 -6.9472, -4.1186, -5.9108}, 346 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 347 -0.8247, 0.5587, -0.0878, 348 0.0426, 0.2162, 0.9754, 349 6.2694, -7.0540, 3.3316}, 350 {2.8930, 8.5380, -3.3280}, % P 351 {1.6980, 7.6960, -3.5570}, % O1P 352 {3.2260, 9.5010, -4.4020}, % O2P 353 {4.1590, 7.6040, -3.0340}, % O5' 354 {5.4550, 8.2120, -2.8810}, % C5' 355 {5.4546, 8.8508, -1.9978}, % H5' 356 {5.7588, 8.6625, -3.8259}, % H5'' 357 {6.4970, 7.1480, -2.5980}, % C4' 358 {7.4896, 7.5919, -2.5214}, % H4' 359 {6.1630, 6.4860, -1.3440}, % O4' 360 {6.5400, 5.1200, -1.4190}, % C1' 361 {7.2763, 4.9681, -0.6297}, % H1' 362 {7.1940, 4.8830, -2.7770}, % C2' 363 {6.8667, 3.9183, -3.1647}, % H2'' 364 {8.5860, 5.0910, -2.6140}, % O2' 365 {8.9510, 4.7626, -1.7890}, % H2' 366 {6.5720, 6.0040, -3.6090}, % C3' 367 {5.5636, 5.7066, -3.8966}, % H3' 368 {7.3801, 6.3562, -4.7350}, % O3' 369 {4.7150, 0.4910, -0.1360}, % N1 370 {6.3490, 2.1730, -0.6020}, % N3 371 {5.9530, 0.9650, -0.2670}, % C2 372 {5.2900, 2.9790, -0.8260}, % C4 373 {3.9720, 2.6390, -0.7330}, % C5 374 {3.6770, 1.3160, -0.3660}, % C6 375 a, { 376 {2.4280, 0.8450, -0.2360}, % N6 377 {3.1660, 3.7290, -1.0360}, % N7 378 {5.3170, 4.2990, -1.1930}, % N9 379 {4.0100, 4.6780, -1.2990}, % C8 380 {6.6890, 0.1903, -0.0518}, % H2 381 {1.6470, 1.4460, -0.4040}, % H61 382 {2.2780, -0.1080, -0.0280}, % H62 383 {3.4421, 5.5744, -1.5482}} % H8 384 }. 385 386rA01() -> 387 { 388 {-0.0043, -0.8175, 0.5759, % dgf_base_tfo 389 0.2617, -0.5567, -0.7884, 390 0.9651, 0.1473, 0.2164, 391 0.0359, 8.3929, 0.5532}, 392 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 393 -0.0433, -0.4257, 0.9038, 394 -0.5788, 0.7480, 0.3246, 395 1.5227, 6.9114, -7.0765}, 396 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 397 0.4552, 0.6637, 0.5935, 398 -0.8042, 0.0203, 0.5941, 399 -6.9472, -4.1186, -5.9108}, 400 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 401 -0.8247, 0.5587, -0.0878, 402 0.0426, 0.2162, 0.9754, 403 6.2694, -7.0540, 3.3316}, 404 {2.8930, 8.5380, -3.3280}, % P 405 {1.6980, 7.6960, -3.5570}, % O1P 406 {3.2260, 9.5010, -4.4020}, % O2P 407 {4.1590, 7.6040, -3.0340}, % O5' 408 {5.4352, 8.2183, -2.7757}, % C5' 409 {5.3830, 8.7883, -1.8481}, % H5' 410 {5.7729, 8.7436, -3.6691}, % H5'' 411 {6.4830, 7.1518, -2.5252}, % C4' 412 {7.4749, 7.5972, -2.4482}, % H4' 413 {6.1626, 6.4620, -1.2827}, % O4' 414 {6.5431, 5.0992, -1.3905}, % C1' 415 {7.2871, 4.9328, -0.6114}, % H1' 416 {7.1852, 4.8935, -2.7592}, % C2' 417 {6.8573, 3.9363, -3.1645}, % H2'' 418 {8.5780, 5.1025, -2.6046}, % O2' 419 {8.9516, 4.7577, -1.7902}, % H2' 420 {6.5522, 6.0300, -3.5612}, % C3' 421 {5.5420, 5.7356, -3.8459}, % H3' 422 {7.3487, 6.4089, -4.6867}, % O3' 423 {4.7442, 0.4514, -0.1390}, % N1 424 {6.3687, 2.1459, -0.5926}, % N3 425 {5.9795, 0.9335, -0.2657}, % C2 426 {5.3052, 2.9471, -0.8125}, % C4 427 {3.9891, 2.5987, -0.7230}, % C5 428 {3.7016, 1.2717, -0.3647}, % C6 429 a, { 430 {2.4553, 0.7925, -0.2390}, % N6 431 {3.1770, 3.6859, -1.0198}, % N7 432 {5.3247, 4.2695, -1.1710}, % N9 433 {4.0156, 4.6415, -1.2759}, % C8 434 {6.7198, 0.1618, -0.0547}, % H2 435 {1.6709, 1.3900, -0.4039}, % H61 436 {2.3107, -0.1627, -0.0373}, % H62 437 {3.4426, 5.5361, -1.5199}} % H8 438 }. 439 440rA02() -> 441 { 442 {0.5566, 0.0449, 0.8296, % dgf_base_tfo 443 0.5125, 0.7673, -0.3854, 444 -0.6538, 0.6397, 0.4041, 445 -9.1161, -3.7679, -2.9968}, 446 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 447 -0.0433, -0.4257, 0.9038, 448 -0.5788, 0.7480, 0.3246, 449 1.5227, 6.9114, -7.0765}, 450 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 451 0.4552, 0.6637, 0.5935, 452 -0.8042, 0.0203, 0.5941, 453 -6.9472, -4.1186, -5.9108}, 454 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 455 -0.8247, 0.5587, -0.0878, 456 0.0426, 0.2162, 0.9754, 457 6.2694, -7.0540, 3.3316}, 458 {2.8930, 8.5380, -3.3280}, % P 459 {1.6980, 7.6960, -3.5570}, % O1P 460 {3.2260, 9.5010, -4.4020}, % O2P 461 {4.1590, 7.6040, -3.0340}, % O5' 462 {4.5778, 6.6594, -4.0364}, % C5' 463 {4.9220, 7.1963, -4.9204}, % H5' 464 {3.7996, 5.9091, -4.1764}, % H5'' 465 {5.7873, 5.8869, -3.5482}, % C4' 466 {6.0405, 5.0875, -4.2446}, % H4' 467 {6.9135, 6.8036, -3.4310}, % O4' 468 {7.7293, 6.4084, -2.3392}, % C1' 469 {8.7078, 6.1815, -2.7624}, % H1' 470 {7.1305, 5.1418, -1.7347}, % C2' 471 {7.2040, 5.1982, -0.6486}, % H2'' 472 {7.7417, 4.0392, -2.3813}, % O2' 473 {8.6785, 4.1443, -2.5630}, % H2' 474 {5.6666, 5.2728, -2.1536}, % C3' 475 {5.1747, 5.9805, -1.4863}, % H3' 476 {4.9997, 4.0086, -2.1973}, % O3' 477 {10.3245, 8.5459, 1.5467}, % N1 478 {9.8051, 6.9432, -0.1497}, % N3 479 {10.5175, 7.4328, 0.8408}, % C2 480 {8.7523, 7.7422, -0.4228}, % C4 481 {8.4257, 8.9060, 0.2099}, % C5 482 {9.2665, 9.3242, 1.2540}, % C6 483 a, { 484 {9.0664, 10.4462, 1.9610}, % N6 485 {7.2750, 9.4537, -0.3428}, % N7 486 {7.7962, 7.5519, -1.3859}, % N9 487 {6.9479, 8.6157, -1.2771}, % C8 488 {11.4063, 6.9047, 1.1859}, % H2 489 {8.2845, 11.0341, 1.7552}, % H61 490 {9.6584, 10.6647, 2.7198}, % H62 491 {6.0430, 8.9853, -1.7594}} % H8 492 }. 493 494rA03() -> 495 { 496 {-0.5021, 0.0731, 0.8617, % dgf_base_tfo 497 -0.8112, 0.3054, -0.4986, 498 -0.2996, -0.9494, -0.0940, 499 6.4273, -5.1944, -3.7807}, 500 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 501 -0.0433, -0.4257, 0.9038, 502 -0.5788, 0.7480, 0.3246, 503 1.5227, 6.9114, -7.0765}, 504 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 505 0.4552, 0.6637, 0.5935, 506 -0.8042, 0.0203, 0.5941, 507 -6.9472, -4.1186, -5.9108}, 508 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 509 -0.8247, 0.5587, -0.0878, 510 0.0426, 0.2162, 0.9754, 511 6.2694, -7.0540, 3.3316}, 512 {2.8930, 8.5380, -3.3280}, % P 513 {1.6980, 7.6960, -3.5570}, % O1P 514 {3.2260, 9.5010, -4.4020}, % O2P 515 {4.1590, 7.6040, -3.0340}, % O5' 516 {4.1214, 6.7116, -1.9049}, % C5' 517 {3.3465, 5.9610, -2.0607}, % H5' 518 {4.0789, 7.2928, -0.9837}, % H5'' 519 {5.4170, 5.9293, -1.8186}, % C4' 520 {5.4506, 5.3400, -0.9023}, % H4' 521 {5.5067, 5.0417, -2.9703}, % O4' 522 {6.8650, 4.9152, -3.3612}, % C1' 523 {7.1090, 3.8577, -3.2603}, % H1' 524 {7.7152, 5.7282, -2.3894}, % C2' 525 {8.5029, 6.2356, -2.9463}, % H2'' 526 {8.1036, 4.8568, -1.3419}, % O2' 527 {8.3270, 3.9651, -1.6184}, % H2' 528 {6.7003, 6.7565, -1.8911}, % C3' 529 {6.5898, 7.5329, -2.6482}, % H3' 530 {7.0505, 7.2878, -0.6105}, % O3' 531 {9.6740, 4.7656, -7.6614}, % N1 532 {9.0739, 4.3013, -5.3941}, % N3 533 {9.8416, 4.2192, -6.4581}, % C2 534 {7.9885, 5.0632, -5.6446}, % C4 535 {7.6822, 5.6856, -6.8194}, % C5 536 {8.5831, 5.5215, -7.8840}, % C6 537 a, { 538 {8.4084, 6.0747, -9.0933}, % N6 539 {6.4857, 6.3816, -6.7035}, % N7 540 {6.9740, 5.3703, -4.7760}, % N9 541 {6.1133, 6.1613, -5.4808}, % C8 542 {10.7627, 3.6375, -6.4220}, % H2 543 {7.6031, 6.6390, -9.2733}, % H61 544 {9.1004, 5.9708, -9.7893}, % H62 545 {5.1705, 6.6830, -5.3167}} % H8 546 }. 547 548rA04() -> 549 { 550 {-0.5426, -0.8175, 0.1929, % dgf_base_tfo 551 0.8304, -0.5567, -0.0237, 552 0.1267, 0.1473, 0.9809, 553 -0.5075, 8.3929, 0.2229}, 554 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 555 -0.0433, -0.4257, 0.9038, 556 -0.5788, 0.7480, 0.3246, 557 1.5227, 6.9114, -7.0765}, 558 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 559 0.4552, 0.6637, 0.5935, 560 -0.8042, 0.0203, 0.5941, 561 -6.9472, -4.1186, -5.9108}, 562 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 563 -0.8247, 0.5587, -0.0878, 564 0.0426, 0.2162, 0.9754, 565 6.2694, -7.0540, 3.3316}, 566 {2.8930, 8.5380, -3.3280}, % P 567 {1.6980, 7.6960, -3.5570}, % O1P 568 {3.2260, 9.5010, -4.4020}, % O2P 569 {4.1590, 7.6040, -3.0340}, % O5' 570 {5.4352, 8.2183, -2.7757}, % C5' 571 {5.3830, 8.7883, -1.8481}, % H5' 572 {5.7729, 8.7436, -3.6691}, % H5'' 573 {6.4830, 7.1518, -2.5252}, % C4' 574 {7.4749, 7.5972, -2.4482}, % H4' 575 {6.1626, 6.4620, -1.2827}, % O4' 576 {6.5431, 5.0992, -1.3905}, % C1' 577 {7.2871, 4.9328, -0.6114}, % H1' 578 {7.1852, 4.8935, -2.7592}, % C2' 579 {6.8573, 3.9363, -3.1645}, % H2'' 580 {8.5780, 5.1025, -2.6046}, % O2' 581 {8.9516, 4.7577, -1.7902}, % H2' 582 {6.5522, 6.0300, -3.5612}, % C3' 583 {5.5420, 5.7356, -3.8459}, % H3' 584 {7.3487, 6.4089, -4.6867}, % O3' 585 {3.6343, 2.6680, 2.0783}, % N1 586 {5.4505, 3.9805, 1.2446}, % N3 587 {4.7540, 3.3816, 2.1851}, % C2 588 {4.8805, 3.7951, 0.0354}, % C4 589 {3.7416, 3.0925, -0.2305}, % C5 590 {3.0873, 2.4980, 0.8606}, % C6 591 a, { 592 {1.9600, 1.7805, 0.7462}, % N6 593 {3.4605, 3.1184, -1.5906}, % N7 594 {5.3247, 4.2695, -1.1710}, % N9 595 {4.4244, 3.8244, -2.0953}, % C8 596 {5.0814, 3.4352, 3.2234}, % H2 597 {1.5423, 1.6454, -0.1520}, % H61 598 {1.5716, 1.3398, 1.5392}, % H62 599 {4.2675, 3.8876, -3.1721}} % H8 600 }. 601 602rA05() -> 603 { 604 {-0.5891, 0.0449, 0.8068, % dgf_base_tfo 605 0.5375, 0.7673, 0.3498, 606 -0.6034, 0.6397, -0.4762, 607 -0.3019, -3.7679, -9.5913}, 608 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 609 -0.0433, -0.4257, 0.9038, 610 -0.5788, 0.7480, 0.3246, 611 1.5227, 6.9114, -7.0765}, 612 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 613 0.4552, 0.6637, 0.5935, 614 -0.8042, 0.0203, 0.5941, 615 -6.9472, -4.1186, -5.9108}, 616 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 617 -0.8247, 0.5587, -0.0878, 618 0.0426, 0.2162, 0.9754, 619 6.2694, -7.0540, 3.3316}, 620 {2.8930, 8.5380, -3.3280}, % P 621 {1.6980, 7.6960, -3.5570}, % O1P 622 {3.2260, 9.5010, -4.4020}, % O2P 623 {4.1590, 7.6040, -3.0340}, % O5' 624 {4.5778, 6.6594, -4.0364}, % C5' 625 {4.9220, 7.1963, -4.9204}, % H5' 626 {3.7996, 5.9091, -4.1764}, % H5'' 627 {5.7873, 5.8869, -3.5482}, % C4' 628 {6.0405, 5.0875, -4.2446}, % H4' 629 {6.9135, 6.8036, -3.4310}, % O4' 630 {7.7293, 6.4084, -2.3392}, % C1' 631 {8.7078, 6.1815, -2.7624}, % H1' 632 {7.1305, 5.1418, -1.7347}, % C2' 633 {7.2040, 5.1982, -0.6486}, % H2'' 634 {7.7417, 4.0392, -2.3813}, % O2' 635 {8.6785, 4.1443, -2.5630}, % H2' 636 {5.6666, 5.2728, -2.1536}, % C3' 637 {5.1747, 5.9805, -1.4863}, % H3' 638 {4.9997, 4.0086, -2.1973}, % O3' 639 {10.2594, 10.6774, -1.0056}, % N1 640 {9.7528, 8.7080, -2.2631}, % N3 641 {10.4471, 9.7876, -1.9791}, % C2 642 {8.7271, 8.5575, -1.3991}, % C4 643 {8.4100, 9.3803, -0.3580}, % C5 644 {9.2294, 10.5030, -0.1574}, % C6 645 a, { 646 {9.0349, 11.3951, 0.8250}, % N6 647 {7.2891, 8.9068, 0.3121}, % N7 648 {7.7962, 7.5519, -1.3859}, % N9 649 {6.9702, 7.8292, -0.3353}, % C8 650 {11.3132, 10.0537, -2.5851}, % H2 651 {8.2741, 11.2784, 1.4629}, % H61 652 {9.6733, 12.1368, 0.9529}, % H62 653 {6.0888, 7.3990, 0.1403}} % H8 654 }. 655 656rA06() -> 657 { 658 {-0.9815, 0.0731, -0.1772, % dgf_base_tfo 659 0.1912, 0.3054, -0.9328, 660 -0.0141, -0.9494, -0.3137, 661 5.7506, -5.1944, 4.7470}, 662 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 663 -0.0433, -0.4257, 0.9038, 664 -0.5788, 0.7480, 0.3246, 665 1.5227, 6.9114, -7.0765}, 666 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 667 0.4552, 0.6637, 0.5935, 668 -0.8042, 0.0203, 0.5941, 669 -6.9472, -4.1186, -5.9108}, 670 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 671 -0.8247, 0.5587, -0.0878, 672 0.0426, 0.2162, 0.9754, 673 6.2694, -7.0540, 3.3316}, 674 {2.8930, 8.5380, -3.3280}, % P 675 {1.6980, 7.6960, -3.5570}, % O1P 676 {3.2260, 9.5010, -4.4020}, % O2P 677 {4.1590, 7.6040, -3.0340}, % O5' 678 {4.1214, 6.7116, -1.9049}, % C5' 679 {3.3465, 5.9610, -2.0607}, % H5' 680 {4.0789, 7.2928, -0.9837}, % H5'' 681 {5.4170, 5.9293, -1.8186}, % C4' 682 {5.4506, 5.3400, -0.9023}, % H4' 683 {5.5067, 5.0417, -2.9703}, % O4' 684 {6.8650, 4.9152, -3.3612}, % C1' 685 {7.1090, 3.8577, -3.2603}, % H1' 686 {7.7152, 5.7282, -2.3894}, % C2' 687 {8.5029, 6.2356, -2.9463}, % H2'' 688 {8.1036, 4.8568, -1.3419}, % O2' 689 {8.3270, 3.9651, -1.6184}, % H2' 690 {6.7003, 6.7565, -1.8911}, % C3' 691 {6.5898, 7.5329, -2.6482}, % H3' 692 {7.0505, 7.2878, -0.6105}, % O3' 693 {6.6624, 3.5061, -8.2986}, % N1 694 {6.5810, 3.2570, -5.9221}, % N3 695 {6.5151, 2.8263, -7.1625}, % C2 696 {6.8364, 4.5817, -5.8882}, % C4 697 {7.0116, 5.4064, -6.9609}, % C5 698 {6.9173, 4.8260, -8.2361}, % C6 699 a, { 700 {7.0668, 5.5163, -9.3763}, % N6 701 {7.2573, 6.7070, -6.5394}, % N7 702 {6.9740, 5.3703, -4.7760}, % N9 703 {7.2238, 6.6275, -5.2453}, % C8 704 {6.3146, 1.7741, -7.3641}, % H2 705 {7.2568, 6.4972, -9.3456}, % H61 706 {7.0437, 5.0478, -10.2446}, % H62 707 {7.4108, 7.6227, -4.8418}} % H8 708 }. 709 710rA07() -> 711 { 712 {0.2379, 0.1310, -0.9624, % dgf_base_tfo 713 -0.5876, -0.7696, -0.2499, 714 -0.7734, 0.6249, -0.1061, 715 30.9870, -26.9344, 42.6416}, 716 {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 717 0.2952, -0.9481, -0.1180, 718 0.5882, 0.2777, -0.7595, 719 -58.8919, -11.3095, 6.0866}, 720 {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 721 0.9731, -0.0359, -0.2275, 722 -0.2290, -0.2532, -0.9399, 723 3.5401, -29.7913, 52.2796}, 724 {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 725 -0.1183, 0.1805, -0.9764, 726 0.4380, -0.8730, -0.2145, 727 19.9023, 54.8054, 15.2799}, 728 {41.8210, 8.3880, 43.5890}, % P 729 {42.5400, 8.0450, 44.8330}, % O1P 730 {42.2470, 9.6920, 42.9910}, % O2P 731 {40.2550, 8.2030, 43.7340}, % O5' 732 {39.3505, 8.4697, 42.6565}, % C5' 733 {39.1377, 7.5433, 42.1230}, % H5' 734 {39.7203, 9.3119, 42.0717}, % H5'' 735 {38.0405, 8.9195, 43.2869}, % C4' 736 {37.3687, 9.3036, 42.5193}, % H4' 737 {37.4319, 7.8146, 43.9387}, % O4' 738 {37.1959, 8.1354, 45.3237}, % C1' 739 {36.1788, 8.5202, 45.3970}, % H1' 740 {38.1721, 9.2328, 45.6504}, % C2' 741 {39.1555, 8.7939, 45.8188}, % H2'' 742 {37.7862, 10.0617, 46.7013}, % O2' 743 {37.3087, 9.6229, 47.4092}, % H2' 744 {38.1844, 10.0268, 44.3367}, % C3' 745 {39.1578, 10.5054, 44.2289}, % H3' 746 {37.0547, 10.9127, 44.3441}, % O3' 747 {34.8811, 4.2072, 47.5784}, % N1 748 {35.1084, 6.1336, 46.1818}, % N3 749 {34.4108, 5.1360, 46.7207}, % C2 750 {36.3908, 6.1224, 46.6053}, % C4 751 {36.9819, 5.2334, 47.4697}, % C5 752 {36.1786, 4.1985, 48.0035}, % C6 753 a, { 754 {36.6103, 3.2749, 48.8452}, % N6 755 {38.3236, 5.5522, 47.6595}, % N7 756 {37.3887, 7.0024, 46.2437}, % N9 757 {38.5055, 6.6096, 46.9057}, % C8 758 {33.3553, 5.0152, 46.4771}, % H2 759 {37.5730, 3.2804, 49.1507}, % H61 760 {35.9775, 2.5638, 49.1828}, % H62 761 {39.5461, 6.9184, 47.0041}} % H8 762 }. 763 764rA08() -> 765 { 766 {0.1084, -0.0895, -0.9901, % dgf_base_tfo 767 0.9789, -0.1638, 0.1220, 768 -0.1731, -0.9824, 0.0698, 769 -2.9039, 47.2655, 33.0094}, 770 {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 771 0.2952, -0.9481, -0.1180, 772 0.5882, 0.2777, -0.7595, 773 -58.8919, -11.3095, 6.0866}, 774 {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 775 0.9731, -0.0359, -0.2275, 776 -0.2290, -0.2532, -0.9399, 777 3.5401, -29.7913, 52.2796}, 778 {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 779 -0.1183, 0.1805, -0.9764, 780 0.4380, -0.8730, -0.2145, 781 19.9023, 54.8054, 15.2799}, 782 {41.8210, 8.3880, 43.5890}, % P 783 {42.5400, 8.0450, 44.8330}, % O1P 784 {42.2470, 9.6920, 42.9910}, % O2P 785 {40.2550, 8.2030, 43.7340}, % O5' 786 {39.4850, 8.9301, 44.6977}, % C5' 787 {39.0638, 9.8199, 44.2296}, % H5' 788 {40.0757, 9.0713, 45.6029}, % H5'' 789 {38.3102, 8.0414, 45.0789}, % C4' 790 {37.7842, 8.4637, 45.9351}, % H4' 791 {37.4200, 7.9453, 43.9769}, % O4' 792 {37.2249, 6.5609, 43.6273}, % C1' 793 {36.3360, 6.2168, 44.1561}, % H1' 794 {38.4347, 5.8414, 44.1590}, % C2' 795 {39.2688, 5.9974, 43.4749}, % H2'' 796 {38.2344, 4.4907, 44.4348}, % O2' 797 {37.6374, 4.0386, 43.8341}, % H2' 798 {38.6926, 6.6079, 45.4637}, % C3' 799 {39.7585, 6.5640, 45.6877}, % H3' 800 {37.8238, 6.0705, 46.4723}, % O3' 801 {33.9162, 6.2598, 39.7758}, % N1 802 {34.6709, 6.5759, 42.0215}, % N3 803 {33.7257, 6.5186, 41.0858}, % C2 804 {35.8935, 6.3324, 41.5018}, % C4 805 {36.2105, 6.0601, 40.1932}, % C5 806 {35.1538, 6.0151, 39.2537}, % C6 807 a, { 808 {35.3088, 5.7642, 37.9649}, % N6 809 {37.5818, 5.8677, 40.0507}, % N7 810 {37.0932, 6.3197, 42.1810}, % N9 811 {38.0509, 6.0354, 41.2635}, % C8 812 {32.6830, 6.6898, 41.3532}, % H2 813 {36.2305, 5.5855, 37.5925}, % H61 814 {34.5056, 5.7512, 37.3528}, % H62 815 {39.1318, 5.8993, 41.2285}} % H8 816 }. 817 818rA09() -> 819 { 820 {0.8467, 0.4166, -0.3311, % dgf_base_tfo 821 -0.3962, 0.9089, 0.1303, 822 0.3552, 0.0209, 0.9346, 823 -42.7319, -26.6223, -29.8163}, 824 {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 825 0.2952, -0.9481, -0.1180, 826 0.5882, 0.2777, -0.7595, 827 -58.8919, -11.3095, 6.0866}, 828 {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 829 0.9731, -0.0359, -0.2275, 830 -0.2290, -0.2532, -0.9399, 831 3.5401, -29.7913, 52.2796}, 832 {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 833 -0.1183, 0.1805, -0.9764, 834 0.4380, -0.8730, -0.2145, 835 19.9023, 54.8054, 15.2799}, 836 {41.8210, 8.3880, 43.5890}, % P 837 {42.5400, 8.0450, 44.8330}, % O1P 838 {42.2470, 9.6920, 42.9910}, % O2P 839 {40.2550, 8.2030, 43.7340}, % O5' 840 {39.3505, 8.4697, 42.6565}, % C5' 841 {39.1377, 7.5433, 42.1230}, % H5' 842 {39.7203, 9.3119, 42.0717}, % H5'' 843 {38.0405, 8.9195, 43.2869}, % C4' 844 {37.6479, 8.1347, 43.9335}, % H4' 845 {38.2691, 10.0933, 44.0524}, % O4' 846 {37.3999, 11.1488, 43.5973}, % C1' 847 {36.5061, 11.1221, 44.2206}, % H1' 848 {37.0364, 10.7838, 42.1836}, % C2' 849 {37.8636, 11.0489, 41.5252}, % H2'' 850 {35.8275, 11.3133, 41.7379}, % O2' 851 {35.6214, 12.1896, 42.0714}, % H2' 852 {36.9316, 9.2556, 42.2837}, % C3' 853 {37.1778, 8.8260, 41.3127}, % H3' 854 {35.6285, 8.9334, 42.7926}, % O3' 855 {38.1482, 15.2833, 46.4641}, % N1 856 {37.3641, 13.0968, 45.9007}, % N3 857 {37.5032, 14.1288, 46.7300}, % C2 858 {37.9570, 13.3377, 44.7113}, % C4 859 {38.6397, 14.4660, 44.3267}, % C5 860 {38.7473, 15.5229, 45.2609}, % C6 861 a, { 862 {39.3720, 16.6649, 45.0297}, % N6 863 {39.1079, 14.3351, 43.0223}, % N7 864 {38.0132, 12.4868, 43.6280}, % N9 865 {38.7058, 13.1402, 42.6620}, % C8 866 {37.0731, 14.0857, 47.7306}, % H2 867 {39.8113, 16.8281, 44.1350}, % H61 868 {39.4100, 17.3741, 45.7478}, % H62 869 {39.0412, 12.9660, 41.6397}} % H8 870 }. 871 872rA10() -> 873 { 874 {0.7063, 0.6317, -0.3196, % dgf_base_tfo 875 -0.0403, -0.4149, -0.9090, 876 -0.7068, 0.6549, -0.2676, 877 6.4402, -52.1496, 30.8246}, 878 {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 879 0.2952, -0.9481, -0.1180, 880 0.5882, 0.2777, -0.7595, 881 -58.8919, -11.3095, 6.0866}, 882 {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 883 0.9731, -0.0359, -0.2275, 884 -0.2290, -0.2532, -0.9399, 885 3.5401, -29.7913, 52.2796}, 886 {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 887 -0.1183, 0.1805, -0.9764, 888 0.4380, -0.8730, -0.2145, 889 19.9023, 54.8054, 15.2799}, 890 {41.8210, 8.3880, 43.5890}, % P 891 {42.5400, 8.0450, 44.8330}, % O1P 892 {42.2470, 9.6920, 42.9910}, % O2P 893 {40.2550, 8.2030, 43.7340}, % O5' 894 {39.4850, 8.9301, 44.6977}, % C5' 895 {39.0638, 9.8199, 44.2296}, % H5' 896 {40.0757, 9.0713, 45.6029}, % H5'' 897 {38.3102, 8.0414, 45.0789}, % C4' 898 {37.7099, 7.8166, 44.1973}, % H4' 899 {38.8012, 6.8321, 45.6380}, % O4' 900 {38.2431, 6.6413, 46.9529}, % C1' 901 {37.3505, 6.0262, 46.8385}, % H1' 902 {37.8484, 8.0156, 47.4214}, % C2' 903 {38.7381, 8.5406, 47.7690}, % H2'' 904 {36.8286, 8.0368, 48.3701}, % O2' 905 {36.8392, 7.3063, 48.9929}, % H2' 906 {37.3576, 8.6512, 46.1132}, % C3' 907 {37.5207, 9.7275, 46.1671}, % H3' 908 {35.9985, 8.2392, 45.9032}, % O3' 909 {39.9117, 2.2278, 48.8527}, % N1 910 {38.6207, 3.6941, 47.4757}, % N3 911 {38.9872, 2.4888, 47.9057}, % C2 912 {39.2961, 4.6720, 48.1174}, % C4 913 {40.2546, 4.5307, 49.0912}, % C5 914 {40.5932, 3.2189, 49.4985}, % C6 915 a, { 916 {41.4938, 2.9317, 50.4229}, % N6 917 {40.7195, 5.7755, 49.5060}, % N7 918 {39.1730, 6.0305, 47.9170}, % N9 919 {40.0413, 6.6250, 48.7728}, % C8 920 {38.5257, 1.5960, 47.4838}, % H2 921 {41.9907, 3.6753, 50.8921}, % H61 922 {41.6848, 1.9687, 50.6599}, % H62 923 {40.3571, 7.6321, 49.0452}} % H8 924 }. 925 926rAs() -> [rA01(),rA02(),rA03(),rA04(),rA05(),rA06(),rA07(), 927 rA08(),rA09(),rA10()]. 928 929rC() -> 930 { 931 {-0.0359, -0.8071, 0.5894, % dgf_base_tfo 932 -0.2669, 0.5761, 0.7726, 933 -0.9631, -0.1296, -0.2361, 934 0.1584, 8.3434, 0.5434}, 935 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 936 0.0649, 0.4366, -0.8973, 937 0.5521, -0.7648, -0.3322, 938 1.6833, 6.8060, -7.0011}, 939 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 940 -0.4628, -0.6450, -0.6082, 941 0.8168, -0.0436, -0.5753, 942 -6.8179, -3.9778, -5.9887}, 943 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 944 0.8103, -0.5790, 0.0906, 945 -0.0255, -0.1894, -0.9816, 946 6.1203, -7.1051, 3.1984}, 947 {2.6760, -8.4960, 3.2880}, % P 948 {1.4950, -7.6230, 3.4770}, % O1P 949 {2.9490, -9.4640, 4.3740}, % O2P 950 {3.9730, -7.5950, 3.0340}, % O5' 951 {5.2430, -8.2420, 2.8260}, % C5' 952 {5.1974, -8.8497, 1.9223}, % H5' 953 {5.5548, -8.7348, 3.7469}, % H5'' 954 {6.3140, -7.2060, 2.5510}, % C4' 955 {7.2954, -7.6762, 2.4898}, % H4' 956 {6.0140, -6.5420, 1.2890}, % O4' 957 {6.4190, -5.1840, 1.3620}, % C1' 958 {7.1608, -5.0495, 0.5747}, % H1' 959 {7.0760, -4.9560, 2.7270}, % C2' 960 {6.7770, -3.9803, 3.1099}, % H2'' 961 {8.4500, -5.1930, 2.5810}, % O2' 962 {8.8309, -4.8755, 1.7590}, % H2' 963 {6.4060, -6.0590, 3.5580}, % C3' 964 {5.4021, -5.7313, 3.8281}, % H3' 965 {7.1570, -6.4240, 4.7070}, % O3' 966 {5.2170, -4.3260, 1.1690}, % N1 967 {4.2960, -2.2560, 0.6290}, % N3 968 {5.4330, -3.0200, 0.7990}, % C2 969 {2.9930, -2.6780, 0.7940}, % C4 970 {2.8670, -4.0630, 1.1830}, % C5 971 {3.9570, -4.8300, 1.3550}, % C6 972 c, { 973 {2.0187, -1.8047, 0.5874}, % N4 974 {6.5470, -2.5560, 0.6290}, % O2 975 {1.0684, -2.1236, 0.7109}, % H41 976 {2.2344, -0.8560, 0.3162}, % H42 977 {1.8797, -4.4972, 1.3404}, % H5 978 {3.8479, -5.8742, 1.6480}} % H6 979 }. 980 981rC01() -> 982 { 983 {-0.0137, -0.8012, 0.5983, % dgf_base_tfo 984 -0.2523, 0.5817, 0.7733, 985 -0.9675, -0.1404, -0.2101, 986 0.2031, 8.3874, 0.4228}, 987 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 988 0.0649, 0.4366, -0.8973, 989 0.5521, -0.7648, -0.3322, 990 1.6833, 6.8060, -7.0011}, 991 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 992 -0.4628, -0.6450, -0.6082, 993 0.8168, -0.0436, -0.5753, 994 -6.8179, -3.9778, -5.9887}, 995 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 996 0.8103, -0.5790, 0.0906, 997 -0.0255, -0.1894, -0.9816, 998 6.1203, -7.1051, 3.1984}, 999 {2.6760, -8.4960, 3.2880}, % P 1000 {1.4950, -7.6230, 3.4770}, % O1P 1001 {2.9490, -9.4640, 4.3740}, % O2P 1002 {3.9730, -7.5950, 3.0340}, % O5' 1003 {5.2416, -8.2422, 2.8181}, % C5' 1004 {5.2050, -8.8128, 1.8901}, % H5' 1005 {5.5368, -8.7738, 3.7227}, % H5'' 1006 {6.3232, -7.2037, 2.6002}, % C4' 1007 {7.3048, -7.6757, 2.5577}, % H4' 1008 {6.0635, -6.5092, 1.3456}, % O4' 1009 {6.4697, -5.1547, 1.4629}, % C1' 1010 {7.2354, -5.0043, 0.7018}, % H1' 1011 {7.0856, -4.9610, 2.8521}, % C2' 1012 {6.7777, -3.9935, 3.2487}, % H2'' 1013 {8.4627, -5.1992, 2.7423}, % O2' 1014 {8.8693, -4.8638, 1.9399}, % H2' 1015 {6.3877, -6.0809, 3.6362}, % C3' 1016 {5.3770, -5.7562, 3.8834}, % H3' 1017 {7.1024, -6.4754, 4.7985}, % O3' 1018 {5.2764, -4.2883, 1.2538}, % N1 1019 {4.3777, -2.2062, 0.7229}, % N3 1020 {5.5069, -2.9779, 0.9088}, % C2 1021 {3.0693, -2.6246, 0.8500}, % C4 1022 {2.9279, -4.0146, 1.2149}, % C5 1023 {4.0101, -4.7892, 1.4017}, % C6 1024 c, { 1025 {2.1040, -1.7437, 0.6331}, % N4 1026 {6.6267, -2.5166, 0.7728}, % O2 1027 {1.1496, -2.0600, 0.7287}, % H41 1028 {2.3303, -0.7921, 0.3815}, % H42 1029 {1.9353, -4.4465, 1.3419}, % H5 1030 {3.8895, -5.8371, 1.6762}} % H6 1031 }. 1032 1033rC02() -> 1034 { 1035 {0.5141, 0.0246, 0.8574, % dgf_base_tfo 1036 -0.5547, -0.7529, 0.3542, 1037 0.6542, -0.6577, -0.3734, 1038 -9.1111, -3.4598, -3.2939}, 1039 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1040 0.0649, 0.4366, -0.8973, 1041 0.5521, -0.7648, -0.3322, 1042 1.6833, 6.8060, -7.0011}, 1043 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1044 -0.4628, -0.6450, -0.6082, 1045 0.8168, -0.0436, -0.5753, 1046 -6.8179, -3.9778, -5.9887}, 1047 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1048 0.8103, -0.5790, 0.0906, 1049 -0.0255, -0.1894, -0.9816, 1050 6.1203, -7.1051, 3.1984}, 1051 {2.6760, -8.4960, 3.2880}, % P 1052 {1.4950, -7.6230, 3.4770}, % O1P 1053 {2.9490, -9.4640, 4.3740}, % O2P 1054 {3.9730, -7.5950, 3.0340}, % O5' 1055 {4.3825, -6.6585, 4.0489}, % C5' 1056 {4.6841, -7.2019, 4.9443}, % H5' 1057 {3.6189, -5.8889, 4.1625}, % H5'' 1058 {5.6255, -5.9175, 3.5998}, % C4' 1059 {5.8732, -5.1228, 4.3034}, % H4' 1060 {6.7337, -6.8605, 3.5222}, % O4' 1061 {7.5932, -6.4923, 2.4548}, % C1' 1062 {8.5661, -6.2983, 2.9064}, % H1' 1063 {7.0527, -5.2012, 1.8322}, % C2' 1064 {7.1627, -5.2525, 0.7490}, % H2'' 1065 {7.6666, -4.1249, 2.4880}, % O2' 1066 {8.5944, -4.2543, 2.6981}, % H2' 1067 {5.5661, -5.3029, 2.2009}, % C3' 1068 {5.0841, -6.0018, 1.5172}, % H3' 1069 {4.9062, -4.0452, 2.2042}, % O3' 1070 {7.6298, -7.6136, 1.4752}, % N1 1071 {8.6945, -8.7046, -0.2857}, % N3 1072 {8.6943, -7.6514, 0.6066}, % C2 1073 {7.7426, -9.6987, -0.3801}, % C4 1074 {6.6642, -9.5742, 0.5722}, % C5 1075 {6.6391, -8.5592, 1.4526}, % C6 1076 c, { 1077 {7.9033, -10.6371, -1.3010}, % N4 1078 {9.5840, -6.8186, 0.6136}, % O2 1079 {7.2009, -11.3604, -1.3619}, % H41 1080 {8.7058, -10.6168, -1.9140}, % H42 1081 {5.8585, -10.3083, 0.5822}, % H5 1082 {5.8197, -8.4773, 2.1667}} % H6 1083 }. 1084 1085rC03() -> 1086 { 1087 {-0.4993, 0.0476, 0.8651, % dgf_base_tfo 1088 0.8078, -0.3353, 0.4847, 1089 0.3132, 0.9409, 0.1290, 1090 6.2989, -5.2303, -3.8577}, 1091 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1092 0.0649, 0.4366, -0.8973, 1093 0.5521, -0.7648, -0.3322, 1094 1.6833, 6.8060, -7.0011}, 1095 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1096 -0.4628, -0.6450, -0.6082, 1097 0.8168, -0.0436, -0.5753, 1098 -6.8179, -3.9778, -5.9887}, 1099 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1100 0.8103, -0.5790, 0.0906, 1101 -0.0255, -0.1894, -0.9816, 1102 6.1203, -7.1051, 3.1984}, 1103 {2.6760, -8.4960, 3.2880}, % P 1104 {1.4950, -7.6230, 3.4770}, % O1P 1105 {2.9490, -9.4640, 4.3740}, % O2P 1106 {3.9730, -7.5950, 3.0340}, % O5' 1107 {3.9938, -6.7042, 1.9023}, % C5' 1108 {3.2332, -5.9343, 2.0319}, % H5' 1109 {3.9666, -7.2863, 0.9812}, % H5'' 1110 {5.3098, -5.9546, 1.8564}, % C4' 1111 {5.3863, -5.3702, 0.9395}, % H4' 1112 {5.3851, -5.0642, 3.0076}, % O4' 1113 {6.7315, -4.9724, 3.4462}, % C1' 1114 {7.0033, -3.9202, 3.3619}, % H1' 1115 {7.5997, -5.8018, 2.4948}, % C2' 1116 {8.3627, -6.3254, 3.0707}, % H2'' 1117 {8.0410, -4.9501, 1.4724}, % O2' 1118 {8.2781, -4.0644, 1.7570}, % H2' 1119 {6.5701, -6.8129, 1.9714}, % C3' 1120 {6.4186, -7.5809, 2.7299}, % H3' 1121 {6.9357, -7.3841, 0.7235}, % O3' 1122 {6.8024, -5.4718, 4.8475}, % N1 1123 {7.9218, -5.5700, 6.8877}, % N3 1124 {7.8908, -5.0886, 5.5944}, % C2 1125 {6.9789, -6.3827, 7.4823}, % C4 1126 {5.8742, -6.7319, 6.6202}, % C5 1127 {5.8182, -6.2769, 5.3570}, % C6 1128 c, { 1129 {7.1702, -6.7511, 8.7402}, % N4 1130 {8.7747, -4.3728, 5.1568}, % O2 1131 {6.4741, -7.3461, 9.1662}, % H41 1132 {7.9889, -6.4396, 9.2429}, % H42 1133 {5.0736, -7.3713, 6.9922}, % H5 1134 {4.9784, -6.5473, 4.7170}} % H6 1135 }. 1136 1137rC04() -> 1138 { 1139 {-0.5669, -0.8012, 0.1918, % dgf_base_tfo 1140 -0.8129, 0.5817, 0.0273, 1141 -0.1334, -0.1404, -0.9811, 1142 -0.3279, 8.3874, 0.3355}, 1143 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1144 0.0649, 0.4366, -0.8973, 1145 0.5521, -0.7648, -0.3322, 1146 1.6833, 6.8060, -7.0011}, 1147 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1148 -0.4628, -0.6450, -0.6082, 1149 0.8168, -0.0436, -0.5753, 1150 -6.8179, -3.9778, -5.9887}, 1151 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1152 0.8103, -0.5790, 0.0906, 1153 -0.0255, -0.1894, -0.9816, 1154 6.1203, -7.1051, 3.1984}, 1155 {2.6760, -8.4960, 3.2880}, % P 1156 {1.4950, -7.6230, 3.4770}, % O1P 1157 {2.9490, -9.4640, 4.3740}, % O2P 1158 {3.9730, -7.5950, 3.0340}, % O5' 1159 {5.2416, -8.2422, 2.8181}, % C5' 1160 {5.2050, -8.8128, 1.8901}, % H5' 1161 {5.5368, -8.7738, 3.7227}, % H5'' 1162 {6.3232, -7.2037, 2.6002}, % C4' 1163 {7.3048, -7.6757, 2.5577}, % H4' 1164 {6.0635, -6.5092, 1.3456}, % O4' 1165 {6.4697, -5.1547, 1.4629}, % C1' 1166 {7.2354, -5.0043, 0.7018}, % H1' 1167 {7.0856, -4.9610, 2.8521}, % C2' 1168 {6.7777, -3.9935, 3.2487}, % H2'' 1169 {8.4627, -5.1992, 2.7423}, % O2' 1170 {8.8693, -4.8638, 1.9399}, % H2' 1171 {6.3877, -6.0809, 3.6362}, % C3' 1172 {5.3770, -5.7562, 3.8834}, % H3' 1173 {7.1024, -6.4754, 4.7985}, % O3' 1174 {5.2764, -4.2883, 1.2538}, % N1 1175 {3.8961, -3.0896, -0.1893}, % N3 1176 {5.0095, -3.8907, -0.0346}, % C2 1177 {3.0480, -2.6632, 0.8116}, % C4 1178 {3.4093, -3.1310, 2.1292}, % C5 1179 {4.4878, -3.9124, 2.3088}, % C6 1180 c, { 1181 {2.0216, -1.8941, 0.4804}, % N4 1182 {5.7005, -4.2164, -0.9842}, % O2 1183 {1.4067, -1.5873, 1.2205}, % H41 1184 {1.8721, -1.6319, -0.4835}, % H42 1185 {2.8048, -2.8507, 2.9918}, % H5 1186 {4.7491, -4.2593, 3.3085}} % H6 1187 }. 1188 1189rC05() -> 1190 { 1191 {-0.6298, 0.0246, 0.7763, % dgf_base_tfo 1192 -0.5226, -0.7529, -0.4001, 1193 0.5746, -0.6577, 0.4870, 1194 -0.0208, -3.4598, -9.6882}, 1195 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1196 0.0649, 0.4366, -0.8973, 1197 0.5521, -0.7648, -0.3322, 1198 1.6833, 6.8060, -7.0011}, 1199 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1200 -0.4628, -0.6450, -0.6082, 1201 0.8168, -0.0436, -0.5753, 1202 -6.8179, -3.9778, -5.9887}, 1203 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1204 0.8103, -0.5790, 0.0906, 1205 -0.0255, -0.1894, -0.9816, 1206 6.1203, -7.1051, 3.1984}, 1207 {2.6760, -8.4960, 3.2880}, % P 1208 {1.4950, -7.6230, 3.4770}, % O1P 1209 {2.9490, -9.4640, 4.3740}, % O2P 1210 {3.9730, -7.5950, 3.0340}, % O5' 1211 {4.3825, -6.6585, 4.0489}, % C5' 1212 {4.6841, -7.2019, 4.9443}, % H5' 1213 {3.6189, -5.8889, 4.1625}, % H5'' 1214 {5.6255, -5.9175, 3.5998}, % C4' 1215 {5.8732, -5.1228, 4.3034}, % H4' 1216 {6.7337, -6.8605, 3.5222}, % O4' 1217 {7.5932, -6.4923, 2.4548}, % C1' 1218 {8.5661, -6.2983, 2.9064}, % H1' 1219 {7.0527, -5.2012, 1.8322}, % C2' 1220 {7.1627, -5.2525, 0.7490}, % H2'' 1221 {7.6666, -4.1249, 2.4880}, % O2' 1222 {8.5944, -4.2543, 2.6981}, % H2' 1223 {5.5661, -5.3029, 2.2009}, % C3' 1224 {5.0841, -6.0018, 1.5172}, % H3' 1225 {4.9062, -4.0452, 2.2042}, % O3' 1226 {7.6298, -7.6136, 1.4752}, % N1 1227 {8.5977, -9.5977, 0.7329}, % N3 1228 {8.5951, -8.5745, 1.6594}, % C2 1229 {7.7372, -9.7371, -0.3364}, % C4 1230 {6.7596, -8.6801, -0.4476}, % C5 1231 {6.7338, -7.6721, 0.4408}, % C6 1232 c, { 1233 {7.8849, -10.7881, -1.1289}, % N4 1234 {9.3993, -8.5377, 2.5743}, % O2 1235 {7.2499, -10.8809, -1.9088}, % H41 1236 {8.6122, -11.4649, -0.9468}, % H42 1237 {6.0317, -8.6941, -1.2588}, % H5 1238 {5.9901, -6.8809, 0.3459}} % H6 1239 }. 1240 1241rC06() -> 1242 { 1243 {-0.9837, 0.0476, -0.1733, % dgf_base_tfo 1244 -0.1792, -0.3353, 0.9249, 1245 -0.0141, 0.9409, 0.3384, 1246 5.7793, -5.2303, 4.5997}, 1247 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1248 0.0649, 0.4366, -0.8973, 1249 0.5521, -0.7648, -0.3322, 1250 1.6833, 6.8060, -7.0011}, 1251 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1252 -0.4628, -0.6450, -0.6082, 1253 0.8168, -0.0436, -0.5753, 1254 -6.8179, -3.9778, -5.9887}, 1255 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1256 0.8103, -0.5790, 0.0906, 1257 -0.0255, -0.1894, -0.9816, 1258 6.1203, -7.1051, 3.1984}, 1259 {2.6760, -8.4960, 3.2880}, % P 1260 {1.4950, -7.6230, 3.4770}, % O1P 1261 {2.9490, -9.4640, 4.3740}, % O2P 1262 {3.9730, -7.5950, 3.0340}, % O5' 1263 {3.9938, -6.7042, 1.9023}, % C5' 1264 {3.2332, -5.9343, 2.0319}, % H5' 1265 {3.9666, -7.2863, 0.9812}, % H5'' 1266 {5.3098, -5.9546, 1.8564}, % C4' 1267 {5.3863, -5.3702, 0.9395}, % H4' 1268 {5.3851, -5.0642, 3.0076}, % O4' 1269 {6.7315, -4.9724, 3.4462}, % C1' 1270 {7.0033, -3.9202, 3.3619}, % H1' 1271 {7.5997, -5.8018, 2.4948}, % C2' 1272 {8.3627, -6.3254, 3.0707}, % H2'' 1273 {8.0410, -4.9501, 1.4724}, % O2' 1274 {8.2781, -4.0644, 1.7570}, % H2' 1275 {6.5701, -6.8129, 1.9714}, % C3' 1276 {6.4186, -7.5809, 2.7299}, % H3' 1277 {6.9357, -7.3841, 0.7235}, % O3' 1278 {6.8024, -5.4718, 4.8475}, % N1 1279 {6.6920, -5.0495, 7.1354}, % N3 1280 {6.6201, -4.5500, 5.8506}, % C2 1281 {6.9254, -6.3614, 7.4926}, % C4 1282 {7.1046, -7.2543, 6.3718}, % C5 1283 {7.0391, -6.7951, 5.1106}, % C6 1284 c, { 1285 {6.9614, -6.6648, 8.7815}, % N4 1286 {6.4083, -3.3696, 5.6340}, % O2 1287 {7.1329, -7.6280, 9.0324}, % H41 1288 {6.8204, -5.9469, 9.4777}, % H42 1289 {7.2954, -8.3135, 6.5440}, % H5 1290 {7.1753, -7.4798, 4.2735}} % H6 1291 }. 1292 1293rC07() -> 1294 { 1295 {0.0033, 0.2720, -0.9623, % dgf_base_tfo 1296 0.3013, -0.9179, -0.2584, 1297 -0.9535, -0.2891, -0.0850, 1298 43.0403, 13.7233, 34.5710}, 1299 {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1300 0.0302, -0.7316, 0.6811, 1301 0.3938, -0.6176, -0.6808, 1302 -48.4330, 26.3254, 13.6383}, 1303 {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1304 0.7581, 0.4893, 0.4311, 1305 0.6345, -0.4010, -0.6607, 1306 -31.9784, -13.4285, 44.9650}, 1307 {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1308 -0.6890, 0.5694, -0.4484, 1309 0.3694, -0.2564, -0.8932, 1310 12.1105, 30.8774, 46.0946}, 1311 {33.3400, 11.0980, 46.1750}, % P 1312 {34.5130, 10.2320, 46.4660}, % O1P 1313 {33.4130, 12.3960, 46.9340}, % O2P 1314 {31.9810, 10.3390, 46.4820}, % O5' 1315 {30.8152, 11.1619, 46.2003}, % C5' 1316 {30.4519, 10.9454, 45.1957}, % H5' 1317 {31.0379, 12.2016, 46.4400}, % H5'' 1318 {29.7081, 10.7448, 47.1428}, % C4' 1319 {28.8710, 11.4416, 47.0982}, % H4' 1320 {29.2550, 9.4394, 46.8162}, % O4' 1321 {29.3907, 8.5625, 47.9460}, % C1' 1322 {28.4416, 8.5669, 48.4819}, % H1' 1323 {30.4468, 9.2031, 48.7952}, % C2' 1324 {31.4222, 8.9651, 48.3709}, % H2'' 1325 {30.3701, 8.9157, 50.1624}, % O2' 1326 {30.0652, 8.0304, 50.3740}, % H2' 1327 {30.1622, 10.6879, 48.6120}, % C3' 1328 {31.0952, 11.2399, 48.7254}, % H3' 1329 {29.1076, 11.1535, 49.4702}, % O3' 1330 {29.7883, 7.2209, 47.5235}, % N1 1331 {29.1825, 5.0438, 46.8275}, % N3 1332 {28.8008, 6.2912, 47.2263}, % C2 1333 {30.4888, 4.6890, 46.7186}, % C4 1334 {31.5034, 5.6405, 47.0249}, % C5 1335 {31.1091, 6.8691, 47.4156}, % C6 1336 c, { 1337 {30.8109, 3.4584, 46.3336}, % N4 1338 {27.6171, 6.5989, 47.3189}, % O2 1339 {31.7923, 3.2301, 46.2638}, % H41 1340 {30.0880, 2.7857, 46.1215}, % H42 1341 {32.5542, 5.3634, 46.9395}, % H5 1342 {31.8523, 7.6279, 47.6603}} % H6 1343 }. 1344 1345rC08() -> 1346 { 1347 {0.0797, -0.6026, -0.7941, % dgf_base_tfo 1348 0.7939, 0.5201, -0.3150, 1349 0.6028, -0.6054, 0.5198, 1350 -36.8341, 41.5293, 1.6628}, 1351 {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1352 0.0302, -0.7316, 0.6811, 1353 0.3938, -0.6176, -0.6808, 1354 -48.4330, 26.3254, 13.6383}, 1355 {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1356 0.7581, 0.4893, 0.4311, 1357 0.6345, -0.4010, -0.6607, 1358 -31.9784, -13.4285, 44.9650}, 1359 {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1360 -0.6890, 0.5694, -0.4484, 1361 0.3694, -0.2564, -0.8932, 1362 12.1105, 30.8774, 46.0946}, 1363 {33.3400, 11.0980, 46.1750}, % P 1364 {34.5130, 10.2320, 46.4660}, % O1P 1365 {33.4130, 12.3960, 46.9340}, % O2P 1366 {31.9810, 10.3390, 46.4820}, % O5' 1367 {31.8779, 9.9369, 47.8760}, % C5' 1368 {31.3239, 10.6931, 48.4322}, % H5' 1369 {32.8647, 9.6624, 48.2489}, % H5'' 1370 {31.0429, 8.6773, 47.9401}, % C4' 1371 {31.0779, 8.2331, 48.9349}, % H4' 1372 {29.6956, 8.9669, 47.5983}, % O4' 1373 {29.2784, 8.1700, 46.4782}, % C1' 1374 {28.8006, 7.2731, 46.8722}, % H1' 1375 {30.5544, 7.7940, 45.7875}, % C2' 1376 {30.8837, 8.6410, 45.1856}, % H2'' 1377 {30.5100, 6.6007, 45.0582}, % O2' 1378 {29.6694, 6.4168, 44.6326}, % H2' 1379 {31.5146, 7.5954, 46.9527}, % C3' 1380 {32.5255, 7.8261, 46.6166}, % H3' 1381 {31.3876, 6.2951, 47.5516}, % O3' 1382 {28.3976, 8.9302, 45.5933}, % N1 1383 {26.2155, 9.6135, 44.9910}, % N3 1384 {27.0281, 8.8961, 45.8192}, % C2 1385 {26.7044, 10.3489, 43.9595}, % C4 1386 {28.1088, 10.3837, 43.7247}, % C5 1387 {28.8978, 9.6708, 44.5535}, % C6 1388 c, { 1389 {25.8715, 11.0249, 43.1749}, % N4 1390 {26.5733, 8.2371, 46.7484}, % O2 1391 {26.2707, 11.5609, 42.4177}, % H41 1392 {24.8760, 10.9939, 43.3427}, % H42 1393 {28.5089, 10.9722, 42.8990}, % H5 1394 {29.9782, 9.6687, 44.4097}} % H6 1395 }. 1396 1397rC09() -> 1398 { 1399 {0.8727, 0.4760, -0.1091, % dgf_base_tfo 1400 -0.4188, 0.6148, -0.6682, 1401 -0.2510, 0.6289, 0.7359, 1402 -8.1687, -52.0761, -25.0726}, 1403 {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1404 0.0302, -0.7316, 0.6811, 1405 0.3938, -0.6176, -0.6808, 1406 -48.4330, 26.3254, 13.6383}, 1407 {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1408 0.7581, 0.4893, 0.4311, 1409 0.6345, -0.4010, -0.6607, 1410 -31.9784, -13.4285, 44.9650}, 1411 {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1412 -0.6890, 0.5694, -0.4484, 1413 0.3694, -0.2564, -0.8932, 1414 12.1105, 30.8774, 46.0946}, 1415 {33.3400, 11.0980, 46.1750}, % P 1416 {34.5130, 10.2320, 46.4660}, % O1P 1417 {33.4130, 12.3960, 46.9340}, % O2P 1418 {31.9810, 10.3390, 46.4820}, % O5' 1419 {30.8152, 11.1619, 46.2003}, % C5' 1420 {30.4519, 10.9454, 45.1957}, % H5' 1421 {31.0379, 12.2016, 46.4400}, % H5'' 1422 {29.7081, 10.7448, 47.1428}, % C4' 1423 {29.4506, 9.6945, 47.0059}, % H4' 1424 {30.1045, 10.9634, 48.4885}, % O4' 1425 {29.1794, 11.8418, 49.1490}, % C1' 1426 {28.4388, 11.2210, 49.6533}, % H1' 1427 {28.5211, 12.6008, 48.0367}, % C2' 1428 {29.1947, 13.3949, 47.7147}, % H2'' 1429 {27.2316, 13.0683, 48.3134}, % O2' 1430 {27.0851, 13.3391, 49.2227}, % H2' 1431 {28.4131, 11.5507, 46.9391}, % C3' 1432 {28.4451, 12.0512, 45.9713}, % H3' 1433 {27.2707, 10.6955, 47.1097}, % O3' 1434 {29.8751, 12.7405, 50.0682}, % N1 1435 {30.7172, 13.1841, 52.2328}, % N3 1436 {30.0617, 12.3404, 51.3847}, % C2 1437 {31.1834, 14.3941, 51.8297}, % C4 1438 {30.9913, 14.8074, 50.4803}, % C5 1439 {30.3434, 13.9610, 49.6548}, % C6 1440 c, { 1441 {31.8090, 15.1847, 52.6957}, % N4 1442 {29.6470, 11.2494, 51.7616}, % O2 1443 {32.1422, 16.0774, 52.3606}, % H41 1444 {31.9392, 14.8893, 53.6527}, % H42 1445 {31.3632, 15.7771, 50.1491}, % H5 1446 {30.1742, 14.2374, 48.6141}} % H6 1447 }. 1448 1449rC10() -> 1450 { 1451 {0.1549, 0.8710, -0.4663, % dgf_base_tfo 1452 0.6768, -0.4374, -0.5921, 1453 -0.7197, -0.2239, -0.6572, 1454 25.2447, -14.1920, 50.3201}, 1455 {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1456 0.0302, -0.7316, 0.6811, 1457 0.3938, -0.6176, -0.6808, 1458 -48.4330, 26.3254, 13.6383}, 1459 {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1460 0.7581, 0.4893, 0.4311, 1461 0.6345, -0.4010, -0.6607, 1462 -31.9784, -13.4285, 44.9650}, 1463 {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1464 -0.6890, 0.5694, -0.4484, 1465 0.3694, -0.2564, -0.8932, 1466 12.1105, 30.8774, 46.0946}, 1467 {33.3400, 11.0980, 46.1750}, % P 1468 {34.5130, 10.2320, 46.4660}, % O1P 1469 {33.4130, 12.3960, 46.9340}, % O2P 1470 {31.9810, 10.3390, 46.4820}, % O5' 1471 {31.8779, 9.9369, 47.8760}, % C5' 1472 {31.3239, 10.6931, 48.4322}, % H5' 1473 {32.8647, 9.6624, 48.2489}, % H5'' 1474 {31.0429, 8.6773, 47.9401}, % C4' 1475 {30.0440, 8.8473, 47.5383}, % H4' 1476 {31.6749, 7.6351, 47.2119}, % O4' 1477 {31.9159, 6.5022, 48.0616}, % C1' 1478 {31.0691, 5.8243, 47.9544}, % H1' 1479 {31.9300, 7.0685, 49.4493}, % C2' 1480 {32.9024, 7.5288, 49.6245}, % H2'' 1481 {31.5672, 6.1750, 50.4632}, % O2' 1482 {31.8416, 5.2663, 50.3200}, % H2' 1483 {30.8618, 8.1514, 49.3749}, % C3' 1484 {31.1122, 8.9396, 50.0850}, % H3' 1485 {29.5351, 7.6245, 49.5409}, % O3' 1486 {33.1890, 5.8629, 47.7343}, % N1 1487 {34.4004, 4.2636, 46.4828}, % N3 1488 {33.2062, 4.8497, 46.7851}, % C2 1489 {35.5600, 4.6374, 47.0822}, % C4 1490 {35.5444, 5.6751, 48.0577}, % C5 1491 {34.3565, 6.2450, 48.3432}, % C6 1492 c, { 1493 {36.6977, 4.0305, 46.7598}, % N4 1494 {32.1661, 4.5034, 46.2348}, % O2 1495 {37.5405, 4.3347, 47.2259}, % H41 1496 {36.7033, 3.2923, 46.0706}, % H42 1497 {36.4713, 5.9811, 48.5428}, % H5 1498 {34.2986, 7.0426, 49.0839}} % H6 1499 }. 1500 1501rCs() -> [rC01(),rC02(),rC03(),rC04(),rC05(),rC06(),rC07(), 1502 rC08(),rC09(),rC10()]. 1503 1504rG() -> 1505 { 1506 {-0.0018, -0.8207, 0.5714, % dgf_base_tfo 1507 0.2679, -0.5509, -0.7904, 1508 0.9634, 0.1517, 0.2209, 1509 0.0073, 8.4030, 0.6232}, 1510 {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1511 -0.0433, -0.4257, 0.9038, 1512 -0.5788, 0.7480, 0.3246, 1513 1.5227, 6.9114, -7.0765}, 1514 {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1515 0.4552, 0.6637, 0.5935, 1516 -0.8042, 0.0203, 0.5941, 1517 -6.9472, -4.1186, -5.9108}, 1518 {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1519 -0.8247, 0.5587, -0.0878, 1520 0.0426, 0.2162, 0.9754, 1521 6.2694, -7.0540, 3.3316}, 1522 {2.8930, 8.5380, -3.3280}, % P 1523 {1.6980, 7.6960, -3.5570}, % O1P 1524 {3.2260, 9.5010, -4.4020}, % O2P 1525 {4.1590, 7.6040, -3.0340}, % O5' 1526 {5.4550, 8.2120, -2.8810}, % C5' 1527 {5.4546, 8.8508, -1.9978}, % H5' 1528 {5.7588, 8.6625, -3.8259}, % H5'' 1529 {6.4970, 7.1480, -2.5980}, % C4' 1530 {7.4896, 7.5919, -2.5214}, % H4' 1531 {6.1630, 6.4860, -1.3440}, % O4' 1532 {6.5400, 5.1200, -1.4190}, % C1' 1533 {7.2763, 4.9681, -0.6297}, % H1' 1534 {7.1940, 4.8830, -2.7770}, % C2' 1535 {6.8667, 3.9183, -3.1647}, % H2'' 1536 {8.5860, 5.0910, -2.6140}, % O2' 1537 {8.9510, 4.7626, -1.7890}, % H2' 1538 {6.5720, 6.0040, -3.6090}, % C3' 1539 {5.5636, 5.7066, -3.8966}, % H3' 1540 {7.3801, 6.3562, -4.7350}, % O3' 1541 {4.7150, 0.4910, -0.1360}, % N1 1542 {6.3490, 2.1730, -0.6020}, % N3 1543 {5.9530, 0.9650, -0.2670}, % C2 1544 {5.2900, 2.9790, -0.8260}, % C4 1545 {3.9720, 2.6390, -0.7330}, % C5 1546 {3.6770, 1.3160, -0.3660}, % C6 1547 g, { 1548 {6.8426, 0.0056, -0.0019}, % N2 1549 {3.1660, 3.7290, -1.0360}, % N7 1550 {5.3170, 4.2990, -1.1930}, % N9 1551 {4.0100, 4.6780, -1.2990}, % C8 1552 {2.4280, 0.8450, -0.2360}, % O6 1553 {4.6151, -0.4677, 0.1305}, % H1 1554 {6.6463, -0.9463, 0.2729}, % H21 1555 {7.8170, 0.2642, -0.0640}, % H22 1556 {3.4421, 5.5744, -1.5482}} % H8 1557 }. 1558 1559% rG01() -> 1560% { 1561% {-0.0043, -0.8175, 0.5759, % dgf_base_tfo 1562% 0.2617, -0.5567, -0.7884, 1563% 0.9651, 0.1473, 0.2164, 1564% 0.0359, 8.3929, 0.5532}, 1565% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1566% -0.0433, -0.4257, 0.9038, 1567% -0.5788, 0.7480, 0.3246, 1568% 1.5227, 6.9114, -7.0765}, 1569% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1570% 0.4552, 0.6637, 0.5935, 1571% -0.8042, 0.0203, 0.5941, 1572% -6.9472, -4.1186, -5.9108}, 1573% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1574% -0.8247, 0.5587, -0.0878, 1575% 0.0426, 0.2162, 0.9754, 1576% 6.2694, -7.0540, 3.3316}, 1577% {2.8930, 8.5380, -3.3280}, % P 1578% {1.6980, 7.6960, -3.5570}, % O1P 1579% {3.2260, 9.5010, -4.4020}, % O2P 1580% {4.1590, 7.6040, -3.0340}, % O5' 1581% {5.4352, 8.2183, -2.7757}, % C5' 1582% {5.3830, 8.7883, -1.8481}, % H5' 1583% {5.7729, 8.7436, -3.6691}, % H5'' 1584% {6.4830, 7.1518, -2.5252}, % C4' 1585% {7.4749, 7.5972, -2.4482}, % H4' 1586% {6.1626, 6.4620, -1.2827}, % O4' 1587% {6.5431, 5.0992, -1.3905}, % C1' 1588% {7.2871, 4.9328, -0.6114}, % H1' 1589% {7.1852, 4.8935, -2.7592}, % C2' 1590% {6.8573, 3.9363, -3.1645}, % H2'' 1591% {8.5780, 5.1025, -2.6046}, % O2' 1592% {8.9516, 4.7577, -1.7902}, % H2' 1593% {6.5522, 6.0300, -3.5612}, % C3' 1594% {5.5420, 5.7356, -3.8459}, % H3' 1595% {7.3487, 6.4089, -4.6867}, % O3' 1596% {4.7442, 0.4514, -0.1390}, % N1 1597% {6.3687, 2.1459, -0.5926}, % N3 1598% {5.9795, 0.9335, -0.2657}, % C2 1599% {5.3052, 2.9471, -0.8125}, % C4 1600% {3.9891, 2.5987, -0.7230}, % C5 1601% {3.7016, 1.2717, -0.3647}, % C6 1602% g, { 1603% {6.8745, -0.0224, -0.0058}, % N2 1604% {3.1770, 3.6859, -1.0198}, % N7 1605% {5.3247, 4.2695, -1.1710}, % N9 1606% {4.0156, 4.6415, -1.2759}, % C8 1607% {2.4553, 0.7925, -0.2390}, % O6 1608% {4.6497, -0.5095, 0.1212}, % H1 1609% {6.6836, -0.9771, 0.2627}, % H21 1610% {7.8474, 0.2424, -0.0653}, % H22 1611% {3.4426, 5.5361, -1.5199}} % H8 1612% }. 1613 1614% rG02() -> 1615% { 1616% {0.5566, 0.0449, 0.8296, % dgf_base_tfo 1617% 0.5125, 0.7673, -0.3854, 1618% -0.6538, 0.6397, 0.4041, 1619% -9.1161, -3.7679, -2.9968}, 1620% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1621% -0.0433, -0.4257, 0.9038, 1622% -0.5788, 0.7480, 0.3246, 1623% 1.5227, 6.9114, -7.0765}, 1624% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1625% 0.4552, 0.6637, 0.5935, 1626% -0.8042, 0.0203, 0.5941, 1627% -6.9472, -4.1186, -5.9108}, 1628% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1629% -0.8247, 0.5587, -0.0878, 1630% 0.0426, 0.2162, 0.9754, 1631% 6.2694, -7.0540, 3.3316}, 1632% {2.8930, 8.5380, -3.3280}, % P 1633% {1.6980, 7.6960, -3.5570}, % O1P 1634% {3.2260, 9.5010, -4.4020}, % O2P 1635% {4.1590, 7.6040, -3.0340}, % O5' 1636% {4.5778, 6.6594, -4.0364}, % C5' 1637% {4.9220, 7.1963, -4.9204}, % H5' 1638% {3.7996, 5.9091, -4.1764}, % H5'' 1639% {5.7873, 5.8869, -3.5482}, % C4' 1640% {6.0405, 5.0875, -4.2446}, % H4' 1641% {6.9135, 6.8036, -3.4310}, % O4' 1642% {7.7293, 6.4084, -2.3392}, % C1' 1643% {8.7078, 6.1815, -2.7624}, % H1' 1644% {7.1305, 5.1418, -1.7347}, % C2' 1645% {7.2040, 5.1982, -0.6486}, % H2'' 1646% {7.7417, 4.0392, -2.3813}, % O2' 1647% {8.6785, 4.1443, -2.5630}, % H2' 1648% {5.6666, 5.2728, -2.1536}, % C3' 1649% {5.1747, 5.9805, -1.4863}, % H3' 1650% {4.9997, 4.0086, -2.1973}, % O3' 1651% {10.3245, 8.5459, 1.5467}, % N1 1652% {9.8051, 6.9432, -0.1497}, % N3 1653% {10.5175, 7.4328, 0.8408}, % C2 1654% {8.7523, 7.7422, -0.4228}, % C4 1655% {8.4257, 8.9060, 0.2099}, % C5 1656% {9.2665, 9.3242, 1.2540}, % C6 1657% g, { 1658% {11.6077, 6.7966, 1.2752}, % N2 1659% {7.2750, 9.4537, -0.3428}, % N7 1660% {7.7962, 7.5519, -1.3859}, % N9 1661% {6.9479, 8.6157, -1.2771}, % C8 1662% {9.0664, 10.4462, 1.9610}, % O6 1663% {10.9838, 8.7524, 2.2697}, % H1 1664% {12.2274, 7.0896, 2.0170}, % H21 1665% {11.8502, 5.9398, 0.7984}, % H22 1666% {6.0430, 8.9853, -1.7594}} % H8 1667% }. 1668 1669% rG03() -> 1670% { 1671% {-0.5021, 0.0731, 0.8617, % dgf_base_tfo 1672% -0.8112, 0.3054, -0.4986, 1673% -0.2996, -0.9494, -0.0940, 1674% 6.4273, -5.1944, -3.7807}, 1675% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1676% -0.0433, -0.4257, 0.9038, 1677% -0.5788, 0.7480, 0.3246, 1678% 1.5227, 6.9114, -7.0765}, 1679% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1680% 0.4552, 0.6637, 0.5935, 1681% -0.8042, 0.0203, 0.5941, 1682% -6.9472, -4.1186, -5.9108}, 1683% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1684% -0.8247, 0.5587, -0.0878, 1685% 0.0426, 0.2162, 0.9754, 1686% 6.2694, -7.0540, 3.3316}, 1687% {2.8930, 8.5380, -3.3280}, % P 1688% {1.6980, 7.6960, -3.5570}, % O1P 1689% {3.2260, 9.5010, -4.4020}, % O2P 1690% {4.1590, 7.6040, -3.0340}, % O5' 1691% {4.1214, 6.7116, -1.9049}, % C5' 1692% {3.3465, 5.9610, -2.0607}, % H5' 1693% {4.0789, 7.2928, -0.9837}, % H5'' 1694% {5.4170, 5.9293, -1.8186}, % C4' 1695% {5.4506, 5.3400, -0.9023}, % H4' 1696% {5.5067, 5.0417, -2.9703}, % O4' 1697% {6.8650, 4.9152, -3.3612}, % C1' 1698% {7.1090, 3.8577, -3.2603}, % H1' 1699% {7.7152, 5.7282, -2.3894}, % C2' 1700% {8.5029, 6.2356, -2.9463}, % H2'' 1701% {8.1036, 4.8568, -1.3419}, % O2' 1702% {8.3270, 3.9651, -1.6184}, % H2' 1703% {6.7003, 6.7565, -1.8911}, % C3' 1704% {6.5898, 7.5329, -2.6482}, % H3' 1705% {7.0505, 7.2878, -0.6105}, % O3' 1706% {9.6740, 4.7656, -7.6614}, % N1 1707% {9.0739, 4.3013, -5.3941}, % N3 1708% {9.8416, 4.2192, -6.4581}, % C2 1709% {7.9885, 5.0632, -5.6446}, % C4 1710% {7.6822, 5.6856, -6.8194}, % C5 1711% {8.5831, 5.5215, -7.8840}, % C6 1712% g, { 1713% {10.9733, 3.5117, -6.4286}, % N2 1714% {6.4857, 6.3816, -6.7035}, % N7 1715% {6.9740, 5.3703, -4.7760}, % N9 1716% {6.1133, 6.1613, -5.4808}, % C8 1717% {8.4084, 6.0747, -9.0933}, % O6 1718% {10.3759, 4.5855, -8.3504}, % H1 1719% {11.6254, 3.3761, -7.1879}, % H21 1720% {11.1917, 3.0460, -5.5593}, % H22 1721% {5.1705, 6.6830, -5.3167}} % H8 1722% }. 1723 1724% rG04() -> 1725% { 1726% {-0.5426, -0.8175, 0.1929, % dgf_base_tfo 1727% 0.8304, -0.5567, -0.0237, 1728% 0.1267, 0.1473, 0.9809, 1729% -0.5075, 8.3929, 0.2229}, 1730% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1731% -0.0433, -0.4257, 0.9038, 1732% -0.5788, 0.7480, 0.3246, 1733% 1.5227, 6.9114, -7.0765}, 1734% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1735% 0.4552, 0.6637, 0.5935, 1736% -0.8042, 0.0203, 0.5941, 1737% -6.9472, -4.1186, -5.9108}, 1738% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1739% -0.8247, 0.5587, -0.0878, 1740% 0.0426, 0.2162, 0.9754, 1741% 6.2694, -7.0540, 3.3316}, 1742% {2.8930, 8.5380, -3.3280}, % P 1743% {1.6980, 7.6960, -3.5570}, % O1P 1744% {3.2260, 9.5010, -4.4020}, % O2P 1745% {4.1590, 7.6040, -3.0340}, % O5' 1746% {5.4352, 8.2183, -2.7757}, % C5' 1747% {5.3830, 8.7883, -1.8481}, % H5' 1748% {5.7729, 8.7436, -3.6691}, % H5'' 1749% {6.4830, 7.1518, -2.5252}, % C4' 1750% {7.4749, 7.5972, -2.4482}, % H4' 1751% {6.1626, 6.4620, -1.2827}, % O4' 1752% {6.5431, 5.0992, -1.3905}, % C1' 1753% {7.2871, 4.9328, -0.6114}, % H1' 1754% {7.1852, 4.8935, -2.7592}, % C2' 1755% {6.8573, 3.9363, -3.1645}, % H2'' 1756% {8.5780, 5.1025, -2.6046}, % O2' 1757% {8.9516, 4.7577, -1.7902}, % H2' 1758% {6.5522, 6.0300, -3.5612}, % C3' 1759% {5.5420, 5.7356, -3.8459}, % H3' 1760% {7.3487, 6.4089, -4.6867}, % O3' 1761% {3.6343, 2.6680, 2.0783}, % N1 1762% {5.4505, 3.9805, 1.2446}, % N3 1763% {4.7540, 3.3816, 2.1851}, % C2 1764% {4.8805, 3.7951, 0.0354}, % C4 1765% {3.7416, 3.0925, -0.2305}, % C5 1766% {3.0873, 2.4980, 0.8606}, % C6 1767% g, { 1768% {5.1433, 3.4373, 3.4609}, % N2 1769% {3.4605, 3.1184, -1.5906}, % N7 1770% {5.3247, 4.2695, -1.1710}, % N9 1771% {4.4244, 3.8244, -2.0953}, % C8 1772% {1.9600, 1.7805, 0.7462}, % O6 1773% {3.2489, 2.2879, 2.9191}, % H1 1774% {4.6785, 3.0243, 4.2568}, % H21 1775% {5.9823, 3.9654, 3.6539}, % H22 1776% {4.2675, 3.8876, -3.1721}} % H8 1777% }. 1778 1779% rG05() -> 1780% { 1781% {-0.5891, 0.0449, 0.8068, % dgf_base_tfo 1782% 0.5375, 0.7673, 0.3498, 1783% -0.6034, 0.6397, -0.4762, 1784% -0.3019, -3.7679, -9.5913}, 1785% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1786% -0.0433, -0.4257, 0.9038, 1787% -0.5788, 0.7480, 0.3246, 1788% 1.5227, 6.9114, -7.0765}, 1789% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1790% 0.4552, 0.6637, 0.5935, 1791% -0.8042, 0.0203, 0.5941, 1792% -6.9472, -4.1186, -5.9108}, 1793% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1794% -0.8247, 0.5587, -0.0878, 1795% 0.0426, 0.2162, 0.9754, 1796% 6.2694, -7.0540, 3.3316}, 1797% {2.8930, 8.5380, -3.3280}, % P 1798% {1.6980, 7.6960, -3.5570}, % O1P 1799% {3.2260, 9.5010, -4.4020}, % O2P 1800% {4.1590, 7.6040, -3.0340}, % O5' 1801% {4.5778, 6.6594, -4.0364}, % C5' 1802% {4.9220, 7.1963, -4.9204}, % H5' 1803% {3.7996, 5.9091, -4.1764}, % H5'' 1804% {5.7873, 5.8869, -3.5482}, % C4' 1805% {6.0405, 5.0875, -4.2446}, % H4' 1806% {6.9135, 6.8036, -3.4310}, % O4' 1807% {7.7293, 6.4084, -2.3392}, % C1' 1808% {8.7078, 6.1815, -2.7624}, % H1' 1809% {7.1305, 5.1418, -1.7347}, % C2' 1810% {7.2040, 5.1982, -0.6486}, % H2'' 1811% {7.7417, 4.0392, -2.3813}, % O2' 1812% {8.6785, 4.1443, -2.5630}, % H2' 1813% {5.6666, 5.2728, -2.1536}, % C3' 1814% {5.1747, 5.9805, -1.4863}, % H3' 1815% {4.9997, 4.0086, -2.1973}, % O3' 1816% {10.2594, 10.6774, -1.0056}, % N1 1817% {9.7528, 8.7080, -2.2631}, % N3 1818% {10.4471, 9.7876, -1.9791}, % C2 1819% {8.7271, 8.5575, -1.3991}, % C4 1820% {8.4100, 9.3803, -0.3580}, % C5 1821% {9.2294, 10.5030, -0.1574}, % C6 1822% g, { 1823% {11.5110, 10.1256, -2.7114}, % N2 1824% {7.2891, 8.9068, 0.3121}, % N7 1825% {7.7962, 7.5519, -1.3859}, % N9 1826% {6.9702, 7.8292, -0.3353}, % C8 1827% {9.0349, 11.3951, 0.8250}, % O6 1828% {10.9013, 11.4422, -0.9512}, % H1 1829% {12.1031, 10.9341, -2.5861}, % H21 1830% {11.7369, 9.5180, -3.4859}, % H22 1831% {6.0888, 7.3990, 0.1403}} % H8 1832% }. 1833 1834% rG06() -> 1835% { 1836% {-0.9815, 0.0731, -0.1772, % dgf_base_tfo 1837% 0.1912, 0.3054, -0.9328, 1838% -0.0141, -0.9494, -0.3137, 1839% 5.7506, -5.1944, 4.7470}, 1840% {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1841% -0.0433, -0.4257, 0.9038, 1842% -0.5788, 0.7480, 0.3246, 1843% 1.5227, 6.9114, -7.0765}, 1844% {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1845% 0.4552, 0.6637, 0.5935, 1846% -0.8042, 0.0203, 0.5941, 1847% -6.9472, -4.1186, -5.9108}, 1848% {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1849% -0.8247, 0.5587, -0.0878, 1850% 0.0426, 0.2162, 0.9754, 1851% 6.2694, -7.0540, 3.3316}, 1852% {2.8930, 8.5380, -3.3280}, % P 1853% {1.6980, 7.6960, -3.5570}, % O1P 1854% {3.2260, 9.5010, -4.4020}, % O2P 1855% {4.1590, 7.6040, -3.0340}, % O5' 1856% {4.1214, 6.7116, -1.9049}, % C5' 1857% {3.3465, 5.9610, -2.0607}, % H5' 1858% {4.0789, 7.2928, -0.9837}, % H5'' 1859% {5.4170, 5.9293, -1.8186}, % C4' 1860% {5.4506, 5.3400, -0.9023}, % H4' 1861% {5.5067, 5.0417, -2.9703}, % O4' 1862% {6.8650, 4.9152, -3.3612}, % C1' 1863% {7.1090, 3.8577, -3.2603}, % H1' 1864% {7.7152, 5.7282, -2.3894}, % C2' 1865% {8.5029, 6.2356, -2.9463}, % H2'' 1866% {8.1036, 4.8568, -1.3419}, % O2' 1867% {8.3270, 3.9651, -1.6184}, % H2' 1868% {6.7003, 6.7565, -1.8911}, % C3' 1869% {6.5898, 7.5329, -2.6482}, % H3' 1870% {7.0505, 7.2878, -0.6105}, % O3' 1871% {6.6624, 3.5061, -8.2986}, % N1 1872% {6.5810, 3.2570, -5.9221}, % N3 1873% {6.5151, 2.8263, -7.1625}, % C2 1874% {6.8364, 4.5817, -5.8882}, % C4 1875% {7.0116, 5.4064, -6.9609}, % C5 1876% {6.9173, 4.8260, -8.2361}, % C6 1877% g, { 1878% {6.2717, 1.5402, -7.4250}, % N2 1879% {7.2573, 6.7070, -6.5394}, % N7 1880% {6.9740, 5.3703, -4.7760}, % N9 1881% {7.2238, 6.6275, -5.2453}, % C8 1882% {7.0668, 5.5163, -9.3763}, % O6 1883% {6.5754, 2.9964, -9.1545}, % H1 1884% {6.1908, 1.1105, -8.3354}, % H21 1885% {6.1346, 0.9352, -6.6280}, % H22 1886% {7.4108, 7.6227, -4.8418}} % H8 1887% }. 1888 1889% rG07() -> 1890% { 1891% {0.0894, -0.6059, 0.7905, % dgf_base_tfo 1892% -0.6810, 0.5420, 0.4924, 1893% -0.7268, -0.5824, -0.3642, 1894% 34.1424, 45.9610, -11.8600}, 1895% {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 1896% -0.0427, 0.2409, -0.9696, 1897% 0.5010, -0.8345, -0.2294, 1898% 4.0167, 54.5377, 12.4779}, 1899% {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 1900% -0.2867, -0.7872, -0.5460, 1901% 0.8834, 0.0032, -0.4686, 1902% -52.9020, 18.6313, -0.6709}, 1903% {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 1904% 0.9040, -0.4236, -0.0582, 1905% -0.1007, -0.0786, -0.9918, 1906% -7.6624, -25.2080, 49.5181}, 1907% {31.3810, 0.1400, 47.5810}, % P 1908% {29.9860, 0.6630, 47.6290}, % O1P 1909% {31.7210, -0.6460, 48.8090}, % O2P 1910% {32.4940, 1.2540, 47.2740}, % O5' 1911% {33.8709, 0.7918, 47.2113}, % C5' 1912% {34.1386, 0.5870, 46.1747}, % H5' 1913% {34.0186, -0.0095, 47.9353}, % H5'' 1914% {34.7297, 1.9687, 47.6685}, % C4' 1915% {35.7723, 1.6845, 47.8113}, % H4' 1916% {34.6455, 2.9768, 46.6660}, % O4' 1917% {34.1690, 4.1829, 47.2627}, % C1' 1918% {35.0437, 4.7633, 47.5560}, % H1' 1919% {33.4145, 3.7532, 48.4954}, % C2' 1920% {32.4340, 3.3797, 48.2001}, % H2'' 1921% {33.3209, 4.6953, 49.5217}, % O2' 1922% {33.2374, 5.6059, 49.2295}, % H2' 1923% {34.2724, 2.5970, 48.9773}, % C3' 1924% {33.6373, 1.8935, 49.5157}, % H3' 1925% {35.3453, 3.1884, 49.7285}, % O3' 1926% {34.0511, 7.8930, 43.7791}, % N1 1927% {34.9937, 6.3369, 45.3199}, % N3 1928% {35.0882, 7.3126, 44.4200}, % C2 1929% {33.7190, 5.9650, 45.5374}, % C4 1930% {32.5845, 6.4770, 44.9458}, % C5 1931% {32.7430, 7.5179, 43.9914}, % C6 1932% g, { 1933% {36.3030, 7.7827, 44.1036}, % N2 1934% {31.4499, 5.8335, 45.4368}, % N7 1935% {33.2760, 4.9817, 46.4043}, % N9 1936% {31.9235, 4.9639, 46.2934}, % C8 1937% {31.8602, 8.1000, 43.3695}, % O6 1938% {34.2623, 8.6223, 43.1283}, % H1 1939% {36.5188, 8.5081, 43.4347}, % H21 1940% {37.0888, 7.3524, 44.5699}, % H22 1941% {31.0815, 4.4201, 46.7218}} % H8 1942% }. 1943 1944% rG08() -> 1945% { 1946% {0.2224, 0.6335, 0.7411, % dgf_base_tfo 1947% -0.3644, -0.6510, 0.6659, 1948% 0.9043, -0.4181, 0.0861, 1949% -47.6824, -0.5823, -31.7554}, 1950% {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 1951% -0.0427, 0.2409, -0.9696, 1952% 0.5010, -0.8345, -0.2294, 1953% 4.0167, 54.5377, 12.4779}, 1954% {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 1955% -0.2867, -0.7872, -0.5460, 1956% 0.8834, 0.0032, -0.4686, 1957% -52.9020, 18.6313, -0.6709}, 1958% {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 1959% 0.9040, -0.4236, -0.0582, 1960% -0.1007, -0.0786, -0.9918, 1961% -7.6624, -25.2080, 49.5181}, 1962% {31.3810, 0.1400, 47.5810}, % P 1963% {29.9860, 0.6630, 47.6290}, % O1P 1964% {31.7210, -0.6460, 48.8090}, % O2P 1965% {32.4940, 1.2540, 47.2740}, % O5' 1966% {32.5924, 2.3488, 48.2255}, % C5' 1967% {33.3674, 2.1246, 48.9584}, % H5' 1968% {31.5994, 2.5917, 48.6037}, % H5'' 1969% {33.0722, 3.5577, 47.4258}, % C4' 1970% {33.0310, 4.4778, 48.0089}, % H4' 1971% {34.4173, 3.3055, 47.0316}, % O4' 1972% {34.5056, 3.3910, 45.6094}, % C1' 1973% {34.7881, 4.4152, 45.3663}, % H1' 1974% {33.1122, 3.1198, 45.1010}, % C2' 1975% {32.9230, 2.0469, 45.1369}, % H2'' 1976% {32.7946, 3.6590, 43.8529}, % O2' 1977% {33.5170, 3.6707, 43.2207}, % H2' 1978% {32.2730, 3.8173, 46.1566}, % C3' 1979% {31.3094, 3.3123, 46.2244}, % H3' 1980% {32.2391, 5.2039, 45.7807}, % O3' 1981% {39.3337, 2.7157, 44.1441}, % N1 1982% {37.4430, 3.8242, 45.0824}, % N3 1983% {38.7276, 3.7646, 44.7403}, % C2 1984% {36.7791, 2.6963, 44.7704}, % C4 1985% {37.2860, 1.5653, 44.1678}, % C5 1986% {38.6647, 1.5552, 43.8235}, % C6 1987% g, { 1988% {39.5123, 4.8216, 44.9936}, % N2 1989% {36.2829, 0.6110, 44.0078}, % N7 1990% {35.4394, 2.4314, 44.9931}, % N9 1991% {35.2180, 1.1815, 44.5128}, % C8 1992% {39.2907, 0.6514, 43.2796}, % O6 1993% {40.3076, 2.8048, 43.9352}, % H1 1994% {40.4994, 4.9066, 44.7977}, % H21 1995% {39.0738, 5.6108, 45.4464}, % H22 1996% {34.3856, 0.4842, 44.4185}} % H8 1997% }. 1998 1999% rG09() -> 2000% { 2001% {-0.9699, -0.1688, -0.1753, % dgf_base_tfo 2002% -0.1050, -0.3598, 0.9271, 2003% -0.2196, 0.9176, 0.3312, 2004% 45.6217, -38.9484, -12.3208}, 2005% {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2006% -0.0427, 0.2409, -0.9696, 2007% 0.5010, -0.8345, -0.2294, 2008% 4.0167, 54.5377, 12.4779}, 2009% {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2010% -0.2867, -0.7872, -0.5460, 2011% 0.8834, 0.0032, -0.4686, 2012% -52.9020, 18.6313, -0.6709}, 2013% {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2014% 0.9040, -0.4236, -0.0582, 2015% -0.1007, -0.0786, -0.9918, 2016% -7.6624, -25.2080, 49.5181}, 2017% {31.3810, 0.1400, 47.5810}, % P 2018% {29.9860, 0.6630, 47.6290}, % O1P 2019% {31.7210, -0.6460, 48.8090}, % O2P 2020% {32.4940, 1.2540, 47.2740}, % O5' 2021% {33.8709, 0.7918, 47.2113}, % C5' 2022% {34.1386, 0.5870, 46.1747}, % H5' 2023% {34.0186, -0.0095, 47.9353}, % H5'' 2024% {34.7297, 1.9687, 47.6685}, % C4' 2025% {34.5880, 2.8482, 47.0404}, % H4' 2026% {34.3575, 2.2770, 49.0081}, % O4' 2027% {35.5157, 2.1993, 49.8389}, % C1' 2028% {35.9424, 3.2010, 49.8893}, % H1' 2029% {36.4701, 1.2820, 49.1169}, % C2' 2030% {36.1545, 0.2498, 49.2683}, % H2'' 2031% {37.8262, 1.4547, 49.4008}, % O2' 2032% {38.0227, 1.6945, 50.3094}, % H2' 2033% {36.2242, 1.6797, 47.6725}, % C3' 2034% {36.4297, 0.8197, 47.0351}, % H3' 2035% {37.0289, 2.8480, 47.4426}, % O3' 2036% {34.3005, 3.5042, 54.6070}, % N1 2037% {34.7693, 3.7936, 52.2874}, % N3 2038% {34.4484, 4.2541, 53.4939}, % C2 2039% {34.9354, 2.4584, 52.2785}, % C4 2040% {34.8092, 1.5915, 53.3422}, % C5 2041% {34.4646, 2.1367, 54.6085}, % C6 2042% g, { 2043% {34.2514, 5.5708, 53.6503}, % N2 2044% {35.0641, 0.2835, 52.9337}, % N7 2045% {35.2669, 1.6690, 51.1915}, % N9 2046% {35.3288, 0.3954, 51.6563}, % C8 2047% {34.3151, 1.5317, 55.6650}, % O6 2048% {34.0623, 3.9797, 55.4539}, % H1 2049% {33.9950, 6.0502, 54.5016}, % H21 2050% {34.3512, 6.1432, 52.8242}, % H22 2051% {35.5414, -0.6006, 51.2679}} % H8 2052% }. 2053 2054% rG10() -> 2055% { 2056% {-0.0980, -0.9723, 0.2122, % dgf_base_tfo 2057% -0.9731, 0.1383, 0.1841, 2058% -0.2083, -0.1885, -0.9597, 2059% 17.8469, 38.8265, 37.0475}, 2060% {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2061% -0.0427, 0.2409, -0.9696, 2062% 0.5010, -0.8345, -0.2294, 2063% 4.0167, 54.5377, 12.4779}, 2064% {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2065% -0.2867, -0.7872, -0.5460, 2066% 0.8834, 0.0032, -0.4686, 2067% -52.9020, 18.6313, -0.6709}, 2068% {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2069% 0.9040, -0.4236, -0.0582, 2070% -0.1007, -0.0786, -0.9918, 2071% -7.6624, -25.2080, 49.5181}, 2072% {31.3810, 0.1400, 47.5810}, % P 2073% {29.9860, 0.6630, 47.6290}, % O1P 2074% {31.7210, -0.6460, 48.8090}, % O2P 2075% {32.4940, 1.2540, 47.2740}, % O5' 2076% {32.5924, 2.3488, 48.2255}, % C5' 2077% {33.3674, 2.1246, 48.9584}, % H5' 2078% {31.5994, 2.5917, 48.6037}, % H5'' 2079% {33.0722, 3.5577, 47.4258}, % C4' 2080% {34.0333, 3.3761, 46.9447}, % H4' 2081% {32.0890, 3.8338, 46.4332}, % O4' 2082% {31.6377, 5.1787, 46.5914}, % C1' 2083% {32.2499, 5.8016, 45.9392}, % H1' 2084% {31.9167, 5.5319, 48.0305}, % C2' 2085% {31.1507, 5.0820, 48.6621}, % H2'' 2086% {32.0865, 6.8890, 48.3114}, % O2' 2087% {31.5363, 7.4819, 47.7942}, % H2' 2088% {33.2398, 4.8224, 48.2563}, % C3' 2089% {33.3166, 4.5570, 49.3108}, % H3' 2090% {34.2528, 5.7056, 47.7476}, % O3' 2091% {28.2782, 6.3049, 42.9364}, % N1 2092% {30.4001, 5.8547, 43.9258}, % N3 2093% {29.6195, 6.1568, 42.8913}, % C2 2094% {29.7005, 5.7006, 45.0649}, % C4 2095% {28.3383, 5.8221, 45.2343}, % C5 2096% {27.5519, 6.1461, 44.0958}, % C6 2097% g, { 2098% {30.1838, 6.3385, 41.6890}, % N2 2099% {27.9936, 5.5926, 46.5651}, % N7 2100% {30.2046, 5.3825, 46.3136}, % N9 2101% {29.1371, 5.3398, 47.1506}, % C8 2102% {26.3361, 6.3024, 44.0495}, % O6 2103% {27.8122, 6.5394, 42.0833}, % H1 2104% {29.7125, 6.5595, 40.8235}, % H21 2105% {31.1859, 6.2231, 41.6389}, % H22 2106% {28.9406, 5.1504, 48.2059}} % H8 2107% }. 2108 2109% rGs() -> [rG01(),rG02(),rG03(),rG04(),rG05(),rG06(),rG07(), 2110% rG08(),rG09(),rG10()]. 2111 2112rU() -> 2113 { 2114 {-0.0359, -0.8071, 0.5894, % dgf_base_tfo 2115 -0.2669, 0.5761, 0.7726, 2116 -0.9631, -0.1296, -0.2361, 2117 0.1584, 8.3434, 0.5434}, 2118 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2119 0.0649, 0.4366, -0.8973, 2120 0.5521, -0.7648, -0.3322, 2121 1.6833, 6.8060, -7.0011}, 2122 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2123 -0.4628, -0.6450, -0.6082, 2124 0.8168, -0.0436, -0.5753, 2125 -6.8179, -3.9778, -5.9887}, 2126 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2127 0.8103, -0.5790, 0.0906, 2128 -0.0255, -0.1894, -0.9816, 2129 6.1203, -7.1051, 3.1984}, 2130 {2.6760, -8.4960, 3.2880}, % P 2131 {1.4950, -7.6230, 3.4770}, % O1P 2132 {2.9490, -9.4640, 4.3740}, % O2P 2133 {3.9730, -7.5950, 3.0340}, % O5' 2134 {5.2430, -8.2420, 2.8260}, % C5' 2135 {5.1974, -8.8497, 1.9223}, % H5' 2136 {5.5548, -8.7348, 3.7469}, % H5'' 2137 {6.3140, -7.2060, 2.5510}, % C4' 2138 {7.2954, -7.6762, 2.4898}, % H4' 2139 {6.0140, -6.5420, 1.2890}, % O4' 2140 {6.4190, -5.1840, 1.3620}, % C1' 2141 {7.1608, -5.0495, 0.5747}, % H1' 2142 {7.0760, -4.9560, 2.7270}, % C2' 2143 {6.7770, -3.9803, 3.1099}, % H2'' 2144 {8.4500, -5.1930, 2.5810}, % O2' 2145 {8.8309, -4.8755, 1.7590}, % H2' 2146 {6.4060, -6.0590, 3.5580}, % C3' 2147 {5.4021, -5.7313, 3.8281}, % H3' 2148 {7.1570, -6.4240, 4.7070}, % O3' 2149 {5.2170, -4.3260, 1.1690}, % N1 2150 {4.2960, -2.2560, 0.6290}, % N3 2151 {5.4330, -3.0200, 0.7990}, % C2 2152 {2.9930, -2.6780, 0.7940}, % C4 2153 {2.8670, -4.0630, 1.1830}, % C5 2154 {3.9570, -4.8300, 1.3550}, % C6 2155 u, { 2156 {6.5470, -2.5560, 0.6290}, % O2 2157 {2.0540, -1.9000, 0.6130}, % O4 2158 {4.4300, -1.3020, 0.3600}, % H3 2159 {1.9590, -4.4570, 1.3250}, % H5 2160 {3.8460, -5.7860, 1.6240}} % H6 2161 }. 2162 2163rU01() -> 2164 { 2165 {-0.0137, -0.8012, 0.5983, % dgf_base_tfo 2166 -0.2523, 0.5817, 0.7733, 2167 -0.9675, -0.1404, -0.2101, 2168 0.2031, 8.3874, 0.4228}, 2169 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2170 0.0649, 0.4366, -0.8973, 2171 0.5521, -0.7648, -0.3322, 2172 1.6833, 6.8060, -7.0011}, 2173 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2174 -0.4628, -0.6450, -0.6082, 2175 0.8168, -0.0436, -0.5753, 2176 -6.8179, -3.9778, -5.9887}, 2177 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2178 0.8103, -0.5790, 0.0906, 2179 -0.0255, -0.1894, -0.9816, 2180 6.1203, -7.1051, 3.1984}, 2181 {2.6760, -8.4960, 3.2880}, % P 2182 {1.4950, -7.6230, 3.4770}, % O1P 2183 {2.9490, -9.4640, 4.3740}, % O2P 2184 {3.9730, -7.5950, 3.0340}, % O5' 2185 {5.2416, -8.2422, 2.8181}, % C5' 2186 {5.2050, -8.8128, 1.8901}, % H5' 2187 {5.5368, -8.7738, 3.7227}, % H5'' 2188 {6.3232, -7.2037, 2.6002}, % C4' 2189 {7.3048, -7.6757, 2.5577}, % H4' 2190 {6.0635, -6.5092, 1.3456}, % O4' 2191 {6.4697, -5.1547, 1.4629}, % C1' 2192 {7.2354, -5.0043, 0.7018}, % H1' 2193 {7.0856, -4.9610, 2.8521}, % C2' 2194 {6.7777, -3.9935, 3.2487}, % H2'' 2195 {8.4627, -5.1992, 2.7423}, % O2' 2196 {8.8693, -4.8638, 1.9399}, % H2' 2197 {6.3877, -6.0809, 3.6362}, % C3' 2198 {5.3770, -5.7562, 3.8834}, % H3' 2199 {7.1024, -6.4754, 4.7985}, % O3' 2200 {5.2764, -4.2883, 1.2538}, % N1 2201 {4.3777, -2.2062, 0.7229}, % N3 2202 {5.5069, -2.9779, 0.9088}, % C2 2203 {3.0693, -2.6246, 0.8500}, % C4 2204 {2.9279, -4.0146, 1.2149}, % C5 2205 {4.0101, -4.7892, 1.4017}, % C6 2206 u, { 2207 {6.6267, -2.5166, 0.7728}, % O2 2208 {2.1383, -1.8396, 0.6581}, % O4 2209 {4.5223, -1.2489, 0.4716}, % H3 2210 {2.0151, -4.4065, 1.3290}, % H5 2211 {3.8886, -5.7486, 1.6535}} % H6 2212 }. 2213 2214rU02() -> 2215 { 2216 {0.5141, 0.0246, 0.8574, % dgf_base_tfo 2217 -0.5547, -0.7529, 0.3542, 2218 0.6542, -0.6577, -0.3734, 2219 -9.1111, -3.4598, -3.2939}, 2220 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2221 0.0649, 0.4366, -0.8973, 2222 0.5521, -0.7648, -0.3322, 2223 1.6833, 6.8060, -7.0011}, 2224 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2225 -0.4628, -0.6450, -0.6082, 2226 0.8168, -0.0436, -0.5753, 2227 -6.8179, -3.9778, -5.9887}, 2228 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2229 0.8103, -0.5790, 0.0906, 2230 -0.0255, -0.1894, -0.9816, 2231 6.1203, -7.1051, 3.1984}, 2232 {2.6760, -8.4960, 3.2880}, % P 2233 {1.4950, -7.6230, 3.4770}, % O1P 2234 {2.9490, -9.4640, 4.3740}, % O2P 2235 {3.9730, -7.5950, 3.0340}, % O5' 2236 {4.3825, -6.6585, 4.0489}, % C5' 2237 {4.6841, -7.2019, 4.9443}, % H5' 2238 {3.6189, -5.8889, 4.1625}, % H5'' 2239 {5.6255, -5.9175, 3.5998}, % C4' 2240 {5.8732, -5.1228, 4.3034}, % H4' 2241 {6.7337, -6.8605, 3.5222}, % O4' 2242 {7.5932, -6.4923, 2.4548}, % C1' 2243 {8.5661, -6.2983, 2.9064}, % H1' 2244 {7.0527, -5.2012, 1.8322}, % C2' 2245 {7.1627, -5.2525, 0.7490}, % H2'' 2246 {7.6666, -4.1249, 2.4880}, % O2' 2247 {8.5944, -4.2543, 2.6981}, % H2' 2248 {5.5661, -5.3029, 2.2009}, % C3' 2249 {5.0841, -6.0018, 1.5172}, % H3' 2250 {4.9062, -4.0452, 2.2042}, % O3' 2251 {7.6298, -7.6136, 1.4752}, % N1 2252 {8.6945, -8.7046, -0.2857}, % N3 2253 {8.6943, -7.6514, 0.6066}, % C2 2254 {7.7426, -9.6987, -0.3801}, % C4 2255 {6.6642, -9.5742, 0.5722}, % C5 2256 {6.6391, -8.5592, 1.4526}, % C6 2257 u, { 2258 {9.5840, -6.8186, 0.6136}, % O2 2259 {7.8505, -10.5925, -1.2223}, % O4 2260 {9.4601, -8.7514, -0.9277}, % H3 2261 {5.9281, -10.2509, 0.5782}, % H5 2262 {5.8831, -8.4931, 2.1028}} % H6 2263 }. 2264 2265rU03() -> 2266 { 2267 {-0.4993, 0.0476, 0.8651, % dgf_base_tfo 2268 0.8078, -0.3353, 0.4847, 2269 0.3132, 0.9409, 0.1290, 2270 6.2989, -5.2303, -3.8577}, 2271 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2272 0.0649, 0.4366, -0.8973, 2273 0.5521, -0.7648, -0.3322, 2274 1.6833, 6.8060, -7.0011}, 2275 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2276 -0.4628, -0.6450, -0.6082, 2277 0.8168, -0.0436, -0.5753, 2278 -6.8179, -3.9778, -5.9887}, 2279 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2280 0.8103, -0.5790, 0.0906, 2281 -0.0255, -0.1894, -0.9816, 2282 6.1203, -7.1051, 3.1984}, 2283 {2.6760, -8.4960, 3.2880}, % P 2284 {1.4950, -7.6230, 3.4770}, % O1P 2285 {2.9490, -9.4640, 4.3740}, % O2P 2286 {3.9730, -7.5950, 3.0340}, % O5' 2287 {3.9938, -6.7042, 1.9023}, % C5' 2288 {3.2332, -5.9343, 2.0319}, % H5' 2289 {3.9666, -7.2863, 0.9812}, % H5'' 2290 {5.3098, -5.9546, 1.8564}, % C4' 2291 {5.3863, -5.3702, 0.9395}, % H4' 2292 {5.3851, -5.0642, 3.0076}, % O4' 2293 {6.7315, -4.9724, 3.4462}, % C1' 2294 {7.0033, -3.9202, 3.3619}, % H1' 2295 {7.5997, -5.8018, 2.4948}, % C2' 2296 {8.3627, -6.3254, 3.0707}, % H2'' 2297 {8.0410, -4.9501, 1.4724}, % O2' 2298 {8.2781, -4.0644, 1.7570}, % H2' 2299 {6.5701, -6.8129, 1.9714}, % C3' 2300 {6.4186, -7.5809, 2.7299}, % H3' 2301 {6.9357, -7.3841, 0.7235}, % O3' 2302 {6.8024, -5.4718, 4.8475}, % N1 2303 {7.9218, -5.5700, 6.8877}, % N3 2304 {7.8908, -5.0886, 5.5944}, % C2 2305 {6.9789, -6.3827, 7.4823}, % C4 2306 {5.8742, -6.7319, 6.6202}, % C5 2307 {5.8182, -6.2769, 5.3570}, % C6 2308 u, { 2309 {8.7747, -4.3728, 5.1568}, % O2 2310 {7.1154, -6.7509, 8.6509}, % O4 2311 {8.7055, -5.3037, 7.4491}, % H3 2312 {5.1416, -7.3178, 6.9665}, % H5 2313 {5.0441, -6.5310, 4.7784}} % H6 2314 }. 2315 2316rU04() -> 2317 { 2318 {-0.5669, -0.8012, 0.1918, % dgf_base_tfo 2319 -0.8129, 0.5817, 0.0273, 2320 -0.1334, -0.1404, -0.9811, 2321 -0.3279, 8.3874, 0.3355}, 2322 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2323 0.0649, 0.4366, -0.8973, 2324 0.5521, -0.7648, -0.3322, 2325 1.6833, 6.8060, -7.0011}, 2326 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2327 -0.4628, -0.6450, -0.6082, 2328 0.8168, -0.0436, -0.5753, 2329 -6.8179, -3.9778, -5.9887}, 2330 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2331 0.8103, -0.5790, 0.0906, 2332 -0.0255, -0.1894, -0.9816, 2333 6.1203, -7.1051, 3.1984}, 2334 {2.6760, -8.4960, 3.2880}, % P 2335 {1.4950, -7.6230, 3.4770}, % O1P 2336 {2.9490, -9.4640, 4.3740}, % O2P 2337 {3.9730, -7.5950, 3.0340}, % O5' 2338 {5.2416, -8.2422, 2.8181}, % C5' 2339 {5.2050, -8.8128, 1.8901}, % H5' 2340 {5.5368, -8.7738, 3.7227}, % H5'' 2341 {6.3232, -7.2037, 2.6002}, % C4' 2342 {7.3048, -7.6757, 2.5577}, % H4' 2343 {6.0635, -6.5092, 1.3456}, % O4' 2344 {6.4697, -5.1547, 1.4629}, % C1' 2345 {7.2354, -5.0043, 0.7018}, % H1' 2346 {7.0856, -4.9610, 2.8521}, % C2' 2347 {6.7777, -3.9935, 3.2487}, % H2'' 2348 {8.4627, -5.1992, 2.7423}, % O2' 2349 {8.8693, -4.8638, 1.9399}, % H2' 2350 {6.3877, -6.0809, 3.6362}, % C3' 2351 {5.3770, -5.7562, 3.8834}, % H3' 2352 {7.1024, -6.4754, 4.7985}, % O3' 2353 {5.2764, -4.2883, 1.2538}, % N1 2354 {3.8961, -3.0896, -0.1893}, % N3 2355 {5.0095, -3.8907, -0.0346}, % C2 2356 {3.0480, -2.6632, 0.8116}, % C4 2357 {3.4093, -3.1310, 2.1292}, % C5 2358 {4.4878, -3.9124, 2.3088}, % C6 2359 u, { 2360 {5.7005, -4.2164, -0.9842}, % O2 2361 {2.0800, -1.9458, 0.5503}, % O4 2362 {3.6834, -2.7882, -1.1190}, % H3 2363 {2.8508, -2.8721, 2.9172}, % H5 2364 {4.7188, -4.2247, 3.2295}} % H6 2365 }. 2366 2367rU05() -> 2368 { 2369 {-0.6298, 0.0246, 0.7763, % dgf_base_tfo 2370 -0.5226, -0.7529, -0.4001, 2371 0.5746, -0.6577, 0.4870, 2372 -0.0208, -3.4598, -9.6882}, 2373 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2374 0.0649, 0.4366, -0.8973, 2375 0.5521, -0.7648, -0.3322, 2376 1.6833, 6.8060, -7.0011}, 2377 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2378 -0.4628, -0.6450, -0.6082, 2379 0.8168, -0.0436, -0.5753, 2380 -6.8179, -3.9778, -5.9887}, 2381 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2382 0.8103, -0.5790, 0.0906, 2383 -0.0255, -0.1894, -0.9816, 2384 6.1203, -7.1051, 3.1984}, 2385 {2.6760, -8.4960, 3.2880}, % P 2386 {1.4950, -7.6230, 3.4770}, % O1P 2387 {2.9490, -9.4640, 4.3740}, % O2P 2388 {3.9730, -7.5950, 3.0340}, % O5' 2389 {4.3825, -6.6585, 4.0489}, % C5' 2390 {4.6841, -7.2019, 4.9443}, % H5' 2391 {3.6189, -5.8889, 4.1625}, % H5'' 2392 {5.6255, -5.9175, 3.5998}, % C4' 2393 {5.8732, -5.1228, 4.3034}, % H4' 2394 {6.7337, -6.8605, 3.5222}, % O4' 2395 {7.5932, -6.4923, 2.4548}, % C1' 2396 {8.5661, -6.2983, 2.9064}, % H1' 2397 {7.0527, -5.2012, 1.8322}, % C2' 2398 {7.1627, -5.2525, 0.7490}, % H2'' 2399 {7.6666, -4.1249, 2.4880}, % O2' 2400 {8.5944, -4.2543, 2.6981}, % H2' 2401 {5.5661, -5.3029, 2.2009}, % C3' 2402 {5.0841, -6.0018, 1.5172}, % H3' 2403 {4.9062, -4.0452, 2.2042}, % O3' 2404 {7.6298, -7.6136, 1.4752}, % N1 2405 {8.5977, -9.5977, 0.7329}, % N3 2406 {8.5951, -8.5745, 1.6594}, % C2 2407 {7.7372, -9.7371, -0.3364}, % C4 2408 {6.7596, -8.6801, -0.4476}, % C5 2409 {6.7338, -7.6721, 0.4408}, % C6 2410 u, { 2411 {9.3993, -8.5377, 2.5743}, % O2 2412 {7.8374, -10.6990, -1.1008}, % O4 2413 {9.2924, -10.3081, 0.8477}, % H3 2414 {6.0932, -8.6982, -1.1929}, % H5 2415 {6.0481, -6.9515, 0.3446}} % H6 2416 }. 2417 2418rU06() -> 2419 { 2420 {-0.9837, 0.0476, -0.1733, % dgf_base_tfo 2421 -0.1792, -0.3353, 0.9249, 2422 -0.0141, 0.9409, 0.3384, 2423 5.7793, -5.2303, 4.5997}, 2424 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2425 0.0649, 0.4366, -0.8973, 2426 0.5521, -0.7648, -0.3322, 2427 1.6833, 6.8060, -7.0011}, 2428 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2429 -0.4628, -0.6450, -0.6082, 2430 0.8168, -0.0436, -0.5753, 2431 -6.8179, -3.9778, -5.9887}, 2432 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2433 0.8103, -0.5790, 0.0906, 2434 -0.0255, -0.1894, -0.9816, 2435 6.1203, -7.1051, 3.1984}, 2436 {2.6760, -8.4960, 3.2880}, % P 2437 {1.4950, -7.6230, 3.4770}, % O1P 2438 {2.9490, -9.4640, 4.3740}, % O2P 2439 {3.9730, -7.5950, 3.0340}, % O5' 2440 {3.9938, -6.7042, 1.9023}, % C5' 2441 {3.2332, -5.9343, 2.0319}, % H5' 2442 {3.9666, -7.2863, 0.9812}, % H5'' 2443 {5.3098, -5.9546, 1.8564}, % C4' 2444 {5.3863, -5.3702, 0.9395}, % H4' 2445 {5.3851, -5.0642, 3.0076}, % O4' 2446 {6.7315, -4.9724, 3.4462}, % C1' 2447 {7.0033, -3.9202, 3.3619}, % H1' 2448 {7.5997, -5.8018, 2.4948}, % C2' 2449 {8.3627, -6.3254, 3.0707}, % H2'' 2450 {8.0410, -4.9501, 1.4724}, % O2' 2451 {8.2781, -4.0644, 1.7570}, % H2' 2452 {6.5701, -6.8129, 1.9714}, % C3' 2453 {6.4186, -7.5809, 2.7299}, % H3' 2454 {6.9357, -7.3841, 0.7235}, % O3' 2455 {6.8024, -5.4718, 4.8475}, % N1 2456 {6.6920, -5.0495, 7.1354}, % N3 2457 {6.6201, -4.5500, 5.8506}, % C2 2458 {6.9254, -6.3614, 7.4926}, % C4 2459 {7.1046, -7.2543, 6.3718}, % C5 2460 {7.0391, -6.7951, 5.1106}, % C6 2461 u, { 2462 {6.4083, -3.3696, 5.6340}, % O2 2463 {6.9679, -6.6901, 8.6800}, % O4 2464 {6.5626, -4.3957, 7.8812}, % H3 2465 {7.2781, -8.2254, 6.5350}, % H5 2466 {7.1657, -7.4312, 4.3503}} % H6 2467 }. 2468 2469rU07() -> 2470 { 2471 {-0.9434, 0.3172, 0.0971, % dgf_base_tfo 2472 0.2294, 0.4125, 0.8816, 2473 0.2396, 0.8539, -0.4619, 2474 8.3625, -52.7147, 1.3745}, 2475 {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2476 -0.8297, 0.4733, -0.2959, 2477 0.4850, 0.8737, 0.0379, 2478 -14.7774, -45.2464, 21.9088}, 2479 {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2480 -0.5932, -0.6591, 0.4624, 2481 -0.7980, 0.4055, -0.4458, 2482 43.7634, 4.3296, 28.4890}, 2483 {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2484 0.6803, 0.3317, 0.6536, 2485 -0.1673, -0.7979, 0.5791, 2486 -17.1858, 41.4390, -27.0751}, 2487 {21.3880, 15.0780, 45.5770}, % P 2488 {21.9980, 14.5500, 46.8210}, % O1P 2489 {21.1450, 14.0270, 44.5420}, % O2P 2490 {22.1250, 16.3600, 44.9460}, % O5' 2491 {21.5037, 16.8594, 43.7323}, % C5' 2492 {20.8147, 17.6663, 43.9823}, % H5' 2493 {21.1086, 16.0230, 43.1557}, % H5'' 2494 {22.5654, 17.4874, 42.8616}, % C4' 2495 {22.1584, 17.7243, 41.8785}, % H4' 2496 {23.0557, 18.6826, 43.4751}, % O4' 2497 {24.4788, 18.6151, 43.6455}, % C1' 2498 {24.9355, 19.0840, 42.7739}, % H1' 2499 {24.7958, 17.1427, 43.6474}, % C2' 2500 {24.5652, 16.7400, 44.6336}, % H2'' 2501 {26.1041, 16.8773, 43.2455}, % O2' 2502 {26.7516, 17.5328, 43.5149}, % H2' 2503 {23.8109, 16.5979, 42.6377}, % C3' 2504 {23.5756, 15.5686, 42.9084}, % H3' 2505 {24.2890, 16.7447, 41.2729}, % O3' 2506 {24.9420, 19.2174, 44.8923}, % N1 2507 {25.2655, 20.5636, 44.8883}, % N3 2508 {25.1663, 21.2219, 43.8561}, % C2 2509 {25.6911, 21.1219, 46.0494}, % C4 2510 {25.8051, 20.4068, 47.2048}, % C5 2511 {26.2093, 20.9962, 48.2534}, % C6 2512 u, { 2513 {25.4692, 19.0221, 47.2053}, % O2 2514 {25.0502, 18.4827, 46.0370}, % O4 2515 {25.9599, 22.1772, 46.0966}, % H3 2516 {25.5545, 18.4409, 48.1234}, % H5 2517 {24.7854, 17.4265, 45.9883}} % H6 2518 }. 2519 2520rU08() -> 2521 { 2522 {-0.0080, -0.7928, 0.6094, % dgf_base_tfo 2523 -0.7512, 0.4071, 0.5197, 2524 -0.6601, -0.4536, -0.5988, 2525 44.1482, 30.7036, 2.1088}, 2526 {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2527 -0.8297, 0.4733, -0.2959, 2528 0.4850, 0.8737, 0.0379, 2529 -14.7774, -45.2464, 21.9088}, 2530 {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2531 -0.5932, -0.6591, 0.4624, 2532 -0.7980, 0.4055, -0.4458, 2533 43.7634, 4.3296, 28.4890}, 2534 {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2535 0.6803, 0.3317, 0.6536, 2536 -0.1673, -0.7979, 0.5791, 2537 -17.1858, 41.4390, -27.0751}, 2538 {21.3880, 15.0780, 45.5770}, % P 2539 {21.9980, 14.5500, 46.8210}, % O1P 2540 {21.1450, 14.0270, 44.5420}, % O2P 2541 {22.1250, 16.3600, 44.9460}, % O5' 2542 {23.5096, 16.1227, 44.5783}, % C5' 2543 {23.5649, 15.8588, 43.5222}, % H5' 2544 {23.9621, 15.4341, 45.2919}, % H5'' 2545 {24.2805, 17.4138, 44.7151}, % C4' 2546 {25.3492, 17.2309, 44.6030}, % H4' 2547 {23.8497, 18.3471, 43.7208}, % O4' 2548 {23.4090, 19.5681, 44.3321}, % C1' 2549 {24.2595, 20.2496, 44.3524}, % H1' 2550 {23.0418, 19.1813, 45.7407}, % C2' 2551 {22.0532, 18.7224, 45.7273}, % H2'' 2552 {23.1307, 20.2521, 46.6291}, % O2' 2553 {22.8888, 21.1051, 46.2611}, % H2' 2554 {24.0799, 18.1326, 46.0700}, % C3' 2555 {23.6490, 17.4370, 46.7900}, % H3' 2556 {25.3329, 18.7227, 46.5109}, % O3' 2557 {22.2515, 20.1624, 43.6698}, % N1 2558 {22.4760, 21.0609, 42.6406}, % N3 2559 {23.6229, 21.3462, 42.3061}, % C2 2560 {21.3986, 21.6081, 42.0236}, % C4 2561 {20.1189, 21.3012, 42.3804}, % C5 2562 {19.1599, 21.8516, 41.7578}, % C6 2563 u, { 2564 {19.8919, 20.3745, 43.4387}, % O2 2565 {20.9790, 19.8423, 44.0440}, % O4 2566 {21.5235, 22.3222, 41.2097}, % H3 2567 {18.8732, 20.1200, 43.7312}, % H5 2568 {20.8545, 19.1313, 44.8608}} % H6 2569 }. 2570 2571rU09() -> 2572 { 2573 {-0.0317, 0.1374, 0.9900, % dgf_base_tfo 2574 -0.3422, -0.9321, 0.1184, 2575 0.9391, -0.3351, 0.0765, 2576 -32.1929, 25.8198, -28.5088}, 2577 {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2578 -0.8297, 0.4733, -0.2959, 2579 0.4850, 0.8737, 0.0379, 2580 -14.7774, -45.2464, 21.9088}, 2581 {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2582 -0.5932, -0.6591, 0.4624, 2583 -0.7980, 0.4055, -0.4458, 2584 43.7634, 4.3296, 28.4890}, 2585 {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2586 0.6803, 0.3317, 0.6536, 2587 -0.1673, -0.7979, 0.5791, 2588 -17.1858, 41.4390, -27.0751}, 2589 {21.3880, 15.0780, 45.5770}, % P 2590 {21.9980, 14.5500, 46.8210}, % O1P 2591 {21.1450, 14.0270, 44.5420}, % O2P 2592 {22.1250, 16.3600, 44.9460}, % O5' 2593 {21.5037, 16.8594, 43.7323}, % C5' 2594 {20.8147, 17.6663, 43.9823}, % H5' 2595 {21.1086, 16.0230, 43.1557}, % H5'' 2596 {22.5654, 17.4874, 42.8616}, % C4' 2597 {23.0565, 18.3036, 43.3915}, % H4' 2598 {23.5375, 16.5054, 42.4925}, % O4' 2599 {23.6574, 16.4257, 41.0649}, % C1' 2600 {24.4701, 17.0882, 40.7671}, % H1' 2601 {22.3525, 16.9643, 40.5396}, % C2' 2602 {21.5993, 16.1799, 40.6133}, % H2'' 2603 {22.4693, 17.4849, 39.2515}, % O2' 2604 {23.0899, 17.0235, 38.6827}, % H2' 2605 {22.0341, 18.0633, 41.5279}, % C3' 2606 {20.9509, 18.1709, 41.5846}, % H3' 2607 {22.7249, 19.3020, 41.2100}, % O3' 2608 {23.8580, 15.0648, 40.5757}, % N1 2609 {25.1556, 14.5982, 40.4523}, % N3 2610 {26.1047, 15.3210, 40.7448}, % C2 2611 {25.3391, 13.3315, 40.0020}, % C4 2612 {24.2974, 12.5148, 39.6749}, % C5 2613 {24.5450, 11.3410, 39.2610}, % C6 2614 u, { 2615 {22.9633, 12.9979, 39.8053}, % O2 2616 {22.8009, 14.2648, 40.2524}, % O4 2617 {26.3414, 12.9194, 39.8855}, % H3 2618 {22.1227, 12.3533, 39.5486}, % H5 2619 {21.7989, 14.6788, 40.3650}} % H6 2620 }. 2621 2622rU10() -> 2623 { 2624 {-0.9674, 0.1021, -0.2318, % dgf_base_tfo 2625 -0.2514, -0.2766, 0.9275, 2626 0.0306, 0.9555, 0.2933, 2627 27.8571, -42.1305, -24.4563}, 2628 {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2629 -0.8297, 0.4733, -0.2959, 2630 0.4850, 0.8737, 0.0379, 2631 -14.7774, -45.2464, 21.9088}, 2632 {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2633 -0.5932, -0.6591, 0.4624, 2634 -0.7980, 0.4055, -0.4458, 2635 43.7634, 4.3296, 28.4890}, 2636 {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2637 0.6803, 0.3317, 0.6536, 2638 -0.1673, -0.7979, 0.5791, 2639 -17.1858, 41.4390, -27.0751}, 2640 {21.3880, 15.0780, 45.5770}, % P 2641 {21.9980, 14.5500, 46.8210}, % O1P 2642 {21.1450, 14.0270, 44.5420}, % O2P 2643 {22.1250, 16.3600, 44.9460}, % O5' 2644 {23.5096, 16.1227, 44.5783}, % C5' 2645 {23.5649, 15.8588, 43.5222}, % H5' 2646 {23.9621, 15.4341, 45.2919}, % H5'' 2647 {24.2805, 17.4138, 44.7151}, % C4' 2648 {23.8509, 18.1819, 44.0720}, % H4' 2649 {24.2506, 17.8583, 46.0741}, % O4' 2650 {25.5830, 18.0320, 46.5775}, % C1' 2651 {25.8569, 19.0761, 46.4256}, % H1' 2652 {26.4410, 17.1555, 45.7033}, % C2' 2653 {26.3459, 16.1253, 46.0462}, % H2'' 2654 {27.7649, 17.5888, 45.6478}, % O2' 2655 {28.1004, 17.9719, 46.4616}, % H2' 2656 {25.7796, 17.2997, 44.3513}, % C3' 2657 {25.9478, 16.3824, 43.7871}, % H3' 2658 {26.2154, 18.4984, 43.6541}, % O3' 2659 {25.7321, 17.6281, 47.9726}, % N1 2660 {25.5136, 18.5779, 48.9560}, % N3 2661 {25.2079, 19.7276, 48.6503}, % C2 2662 {25.6482, 18.1987, 50.2518}, % C4 2663 {25.9847, 16.9266, 50.6092}, % C5 2664 {26.0918, 16.6439, 51.8416}, % C6 2665 u, { 2666 {26.2067, 15.9515, 49.5943}, % O2 2667 {26.0713, 16.3497, 48.3080}, % O4 2668 {25.4890, 18.9105, 51.0618}, % H3 2669 {26.4742, 14.9310, 49.8682}, % H5 2670 {26.2346, 15.6394, 47.4975}} % H6 2671 }. 2672 2673rUs() -> [rU01(),rU02(),rU03(),rU04(),rU05(),rU06(),rU07(), 2674 rU08(),rU09(),rU10()]. 2675 2676rG_() -> 2677 { 2678 {-0.2067, -0.0264, 0.9780, % dgf_base_tfo 2679 0.9770, -0.0586, 0.2049, 2680 0.0519, 0.9979, 0.0379, 2681 1.0331, -46.8078, -36.4742}, 2682 {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2683 -0.0427, 0.2409, -0.9696, 2684 0.5010, -0.8345, -0.2294, 2685 4.0167, 54.5377, 12.4779}, 2686 {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2687 -0.2867, -0.7872, -0.5460, 2688 0.8834, 0.0032, -0.4686, 2689 -52.9020, 18.6313, -0.6709}, 2690 {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2691 0.9040, -0.4236, -0.0582, 2692 -0.1007, -0.0786, -0.9918, 2693 -7.6624, -25.2080, 49.5181}, 2694 {31.3810, 0.1400, 47.5810}, % P 2695 {29.9860, 0.6630, 47.6290}, % O1P 2696 {31.7210, -0.6460, 48.8090}, % O2P 2697 {32.4940, 1.2540, 47.2740}, % O5' 2698 {32.1610, 2.2370, 46.2560}, % C5' 2699 {31.2986, 2.8190, 46.5812}, % H5' 2700 {32.0980, 1.7468, 45.2845}, % H5'' 2701 {33.3476, 3.1959, 46.1947}, % C4' 2702 {33.2668, 3.8958, 45.3630}, % H4' 2703 {33.3799, 3.9183, 47.4216}, % O4' 2704 {34.6515, 3.7222, 48.0398}, % C1' 2705 {35.2947, 4.5412, 47.7180}, % H1' 2706 {35.1756, 2.4228, 47.4827}, % C2' 2707 {34.6778, 1.5937, 47.9856}, % H2'' 2708 {36.5631, 2.2672, 47.4798}, % O2' 2709 {37.0163, 2.6579, 48.2305}, % H2' 2710 {34.6953, 2.5043, 46.0448}, % C3' 2711 {34.5444, 1.4917, 45.6706}, % H3' 2712 {35.6679, 3.3009, 45.3487}, % O3' 2713 {37.4804, 4.0914, 52.2559}, % N1 2714 {36.9670, 4.1312, 49.9281}, % N3 2715 {37.8045, 4.2519, 50.9550}, % C2 2716 {35.7171, 3.8264, 50.3222}, % C4 2717 {35.2668, 3.6420, 51.6115}, % C5 2718 {36.2037, 3.7829, 52.6706}, % C6 2719 g, { 2720 {39.0869, 4.5552, 50.7092}, % N2 2721 {33.9075, 3.3338, 51.6102}, % N7 2722 {34.6126, 3.6358, 49.5108}, % N9 2723 {33.5805, 3.3442, 50.3425}, % C8 2724 {35.9958, 3.6512, 53.8724}, % O6 2725 {38.2106, 4.2053, 52.9295}, % H1 2726 {39.8218, 4.6863, 51.3896}, % H21 2727 {39.3420, 4.6857, 49.7407}, % H22 2728 {32.5194, 3.1070, 50.2664}} % H8 2729 }. 2730 2731rU_() -> 2732 { 2733 {-0.0109, 0.5907, 0.8068, % dgf_base_tfo 2734 0.2217, -0.7853, 0.5780, 2735 0.9751, 0.1852, -0.1224, 2736 -1.4225, -11.0956, -2.5217}, 2737 {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2738 0.0649, 0.4366, -0.8973, 2739 0.5521, -0.7648, -0.3322, 2740 1.6833, 6.8060, -7.0011}, 2741 {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2742 -0.4628, -0.6450, -0.6082, 2743 0.8168, -0.0436, -0.5753, 2744 -6.8179, -3.9778, -5.9887}, 2745 {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2746 0.8103, -0.5790, 0.0906, 2747 -0.0255, -0.1894, -0.9816, 2748 6.1203, -7.1051, 3.1984}, 2749 {2.6760, -8.4960, 3.2880}, % P 2750 {1.4950, -7.6230, 3.4770}, % O1P 2751 {2.9490, -9.4640, 4.3740}, % O2P 2752 {3.9730, -7.5950, 3.0340}, % O5' 2753 {5.2430, -8.2420, 2.8260}, % C5' 2754 {5.1974, -8.8497, 1.9223}, % H5' 2755 {5.5548, -8.7348, 3.7469}, % H5'' 2756 {6.3140, -7.2060, 2.5510}, % C4' 2757 {5.8744, -6.2116, 2.4731}, % H4' 2758 {7.2798, -7.2260, 3.6420}, % O4' 2759 {8.5733, -6.9410, 3.1329}, % C1' 2760 {8.9047, -6.0374, 3.6446}, % H1' 2761 {8.4429, -6.6596, 1.6327}, % C2' 2762 {9.2880, -7.1071, 1.1096}, % H2'' 2763 {8.2502, -5.2799, 1.4754}, % O2' 2764 {8.7676, -4.7284, 2.0667}, % H2' 2765 {7.1642, -7.4416, 1.3021}, % C3' 2766 {7.4125, -8.5002, 1.2260}, % H3' 2767 {6.5160, -6.9772, 0.1267}, % O3' 2768 {9.4531, -8.1107, 3.4087}, % N1 2769 {11.5931, -9.0015, 3.6357}, % N3 2770 {10.8101, -7.8950, 3.3748}, % C2 2771 {11.1439, -10.2744, 3.9206}, % C4 2772 {9.7056, -10.4026, 3.9332}, % C5 2773 {8.9192, -9.3419, 3.6833}, % C6 2774 u, { 2775 {11.3013, -6.8063, 3.1326}, % O2 2776 {11.9431, -11.1876, 4.1375}, % O4 2777 {12.5840, -8.8673, 3.6158}, % H3 2778 {9.2891, -11.2898, 4.1313}, % H5 2779 {7.9263, -9.4537, 3.6977}} % H6 2780 }. 2781 2782 2783% -- PARTIAL INSTANTIATIONS -------------------------------------------------- 2784 2785%var ::= {Int, Tfo, Nuc} 2786 2787absolute_pos({_I,T,_N}, P) -> tfo_apply(T,P). 2788 2789atom_pos(Atom, {I,T,N}) -> 2790 absolute_pos({I,T,N}, p_apply(Atom, N)). 2791 2792get_var(Id,[{Id,T,N}|_]) -> {Id,T,N}; 2793get_var(Id,[_|Lst]) -> get_var(Id,Lst). 2794 2795% make_relative_nuc(T, 2796% { 2797% Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2798% P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2799% C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2800% a, {N6,N7,N9,C8,H2,H61,H62,H8} 2801% }) -> 2802% { 2803% Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2804% tfo_apply(T, P), 2805% tfo_apply(T, O1p), 2806% tfo_apply(T, O2p), 2807% tfo_apply(T, O5_), 2808% tfo_apply(T, C5_), 2809% tfo_apply(T, H5_), 2810% tfo_apply(T, H5__), 2811% tfo_apply(T, C4_), 2812% tfo_apply(T, H4_), 2813% tfo_apply(T, O4_), 2814% tfo_apply(T, C1_), 2815% tfo_apply(T, H1_), 2816% tfo_apply(T, C2_), 2817% tfo_apply(T, H2__), 2818% tfo_apply(T, O2_), 2819% tfo_apply(T, H2_), 2820% tfo_apply(T, C3_), 2821% tfo_apply(T, H3_), 2822% tfo_apply(T, O3_), 2823% tfo_apply(T, N1), 2824% tfo_apply(T, N3), 2825% tfo_apply(T, C2), 2826% tfo_apply(T, C4), 2827% tfo_apply(T, C5), 2828% tfo_apply(T, C6), 2829% a, { 2830% tfo_apply(T, N6), 2831% tfo_apply(T, N7), 2832% tfo_apply(T, N9), 2833% tfo_apply(T, C8), 2834% tfo_apply(T, H2), 2835% tfo_apply(T, H61), 2836% tfo_apply(T, H62), 2837% tfo_apply(T, H8)} 2838% }; 2839 2840% make_relative_nuc(T, 2841% { 2842% Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2843% P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2844% C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2845% c, {N4,O2,H41,H42,H5,H6} 2846% }) -> 2847% { 2848% Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2849% tfo_apply(T, P), 2850% tfo_apply(T, O1p), 2851% tfo_apply(T, O2p), 2852% tfo_apply(T, O5_), 2853% tfo_apply(T, C5_), 2854% tfo_apply(T, H5_), 2855% tfo_apply(T, H5__), 2856% tfo_apply(T, C4_), 2857% tfo_apply(T, H4_), 2858% tfo_apply(T, O4_), 2859% tfo_apply(T, C1_), 2860% tfo_apply(T, H1_), 2861% tfo_apply(T, C2_), 2862% tfo_apply(T, H2__), 2863% tfo_apply(T, O2_), 2864% tfo_apply(T, H2_), 2865% tfo_apply(T, C3_), 2866% tfo_apply(T, H3_), 2867% tfo_apply(T, O3_), 2868% tfo_apply(T, N1), 2869% tfo_apply(T, N3), 2870% tfo_apply(T, C2), 2871% tfo_apply(T, C4), 2872% tfo_apply(T, C5), 2873% tfo_apply(T, C6), 2874% c, { 2875% tfo_apply(T, N4), 2876% tfo_apply(T, O2), 2877% tfo_apply(T, H41), 2878% tfo_apply(T, H42), 2879% tfo_apply(T, H5), 2880% tfo_apply(T, H6)} 2881% }; 2882 2883% make_relative_nuc(T, 2884% { 2885% Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2886% P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2887% C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2888% g, {N2,N7,N9,C8,O6,H1,H21,H22,H8} 2889% }) -> 2890% { 2891% Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2892% tfo_apply(T, P), 2893% tfo_apply(T, O1p), 2894% tfo_apply(T, O2p), 2895% tfo_apply(T, O5_), 2896% tfo_apply(T, C5_), 2897% tfo_apply(T, H5_), 2898% tfo_apply(T, H5__), 2899% tfo_apply(T, C4_), 2900% tfo_apply(T, H4_), 2901% tfo_apply(T, O4_), 2902% tfo_apply(T, C1_), 2903% tfo_apply(T, H1_), 2904% tfo_apply(T, C2_), 2905% tfo_apply(T, H2__), 2906% tfo_apply(T, O2_), 2907% tfo_apply(T, H2_), 2908% tfo_apply(T, C3_), 2909% tfo_apply(T, H3_), 2910% tfo_apply(T, O3_), 2911% tfo_apply(T, N1), 2912% tfo_apply(T, N3), 2913% tfo_apply(T, C2), 2914% tfo_apply(T, C4), 2915% tfo_apply(T, C5), 2916% tfo_apply(T, C6), 2917% g, { 2918% tfo_apply(T, N2), 2919% tfo_apply(T, N7), 2920% tfo_apply(T, N9), 2921% tfo_apply(T, C8), 2922% tfo_apply(T, O6), 2923% tfo_apply(T, H1), 2924% tfo_apply(T, H21), 2925% tfo_apply(T, H22), 2926% tfo_apply(T, H8)} 2927% }; 2928 2929% make_relative_nuc(T, 2930% { 2931% Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2932% P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2933% C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2934% u, {O2,O4,H3,H5,H6} 2935% }) -> 2936% { 2937% Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2938% tfo_apply(T, P), 2939% tfo_apply(T, O1p), 2940% tfo_apply(T, O2p), 2941% tfo_apply(T, O5_), 2942% tfo_apply(T, C5_), 2943% tfo_apply(T, H5_), 2944% tfo_apply(T, H5__), 2945% tfo_apply(T, C4_), 2946% tfo_apply(T, H4_), 2947% tfo_apply(T, O4_), 2948% tfo_apply(T, C1_), 2949% tfo_apply(T, H1_), 2950% tfo_apply(T, C2_), 2951% tfo_apply(T, H2__), 2952% tfo_apply(T, O2_), 2953% tfo_apply(T, H2_), 2954% tfo_apply(T, C3_), 2955% tfo_apply(T, H3_), 2956% tfo_apply(T, O3_), 2957% tfo_apply(T, N1), 2958% tfo_apply(T, N3), 2959% tfo_apply(T, C2), 2960% tfo_apply(T, C4), 2961% tfo_apply(T, C5), 2962% tfo_apply(T, C6), 2963% u, { 2964% tfo_apply(T, O2), 2965% tfo_apply(T, O4), 2966% tfo_apply(T, H3), 2967% tfo_apply(T, H5), 2968% tfo_apply(T, H6)} 2969% }. 2970 2971% -- SEARCH ------------------------------------------------------------------ 2972 2973% Sequential backtracking algorithm 2974 2975search(Partial_inst,[],_) -> 2976 [Partial_inst]; 2977search(Partial_inst,[{F,Arg0,Arg1}|T],Constraint) -> 2978 try_assignments(p_apply(F, Arg0,Arg1,Partial_inst), 2979 Constraint, 2980 Partial_inst, 2981 T); 2982search(Partial_inst,[{F,Arg0,Arg1,Arg2}|T],Constraint) -> 2983 try_assignments(p_apply(F, Arg0,Arg1,Arg2,Partial_inst), 2984 Constraint, 2985 Partial_inst, 2986 T). 2987 2988try_assignments([],_,_,_) -> []; 2989try_assignments([V|Vs], Constraint, Partial_inst,T) -> 2990 case p_apply(Constraint, V, Partial_inst) of 2991 true -> append(search([V|Partial_inst],T,Constraint), 2992 try_assignments(Vs, Constraint, Partial_inst,T)); 2993 _ -> try_assignments(Vs, Constraint, Partial_inst,T) 2994 end. 2995 2996 2997% -- DOMAINS ----------------------------------------------------------------- 2998 2999% Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG 3000% 3001% Secondary structure: strand A CUGCCACGUCUG 3002% |||||| 3003% GACGGUGCAGAC strand B 3004% 3005% Tertiary structure: 3006% 3007% 5' end of strand A C1----G12 3' end of strand B 3008% U2-------A11 3009% G3-------C10 3010% C4-----G9 3011% C5---G8 3012% A6 3013% G6-C7 3014% C5----G8 3015% A4-------U9 3016% G3--------C10 3017% A2-------U11 3018% 5' end of strand B C1----G12 3' end of strand A 3019% 3020% "helix", "stacked" and "connected" describe the spatial relationship 3021% between two consecutive nucleotides. E.g. the nucleotides C1 and U2 3022% from the strand A. 3023% 3024% "wc" (stands for Watson-Crick and is a type of base-pairing), 3025% and "wc-dumas" describe the spatial relationship between 3026% nucleotides from two chains that are growing in opposite directions. 3027% E.g. the nucleotides C1 from strand A and G12 from strand B. 3028 3029% Dynamic Domains 3030 3031% Given, 3032% "ref" a nucleotide which is already positioned, 3033% "nuc" the nucleotide to be placed, 3034% and "tfo" a transformation matrix which expresses the desired 3035% relationship between "ref" and "nuc", 3036% the function "dgf-base" computes the transformation matrix that 3037% places the nucleotide "nuc" in the given relationship to "ref". 3038 3039dgf_base(Tfo, V, Nuc) -> 3040 {_I,_T,N} = V, 3041 tfo_combine(nuc_dgf_base_tfo(Nuc), 3042 tfo_combine(Tfo,tfo_inv_ortho(process_type(type(N),V)))). 3043 3044process_type(a,V) -> 3045 tfo_align(atom_pos(nuc_C1_, V),atom_pos(rA_N9, V),atom_pos(nuc_C4, V)); 3046process_type(c,V) -> 3047 tfo_align(atom_pos(nuc_C1_, V),atom_pos(nuc_N1, V),atom_pos(nuc_C2, V)); 3048process_type(g,V) -> 3049 tfo_align(atom_pos(nuc_C1_, V),atom_pos(rG_N9, V),atom_pos(nuc_C4, V)); 3050process_type(_,V) -> 3051 tfo_align(atom_pos(nuc_C1_, V),atom_pos(nuc_N1, V),atom_pos(nuc_C2, V)). 3052 3053 3054% Placement of first nucleotide. 3055 3056reference(Nuc,I,_) -> 3057 [{I,tfo_id(),Nuc}]. 3058 3059% The transformation matrix for wc is from: 3060% 3061% Chandrasekaran R. et al (1989) A Re-Examination of the Crystal 3062% Structure of A-DNA Using Fiber Diffraction Data. J. Biomol. 3063% Struct. & Dynamics 6(6):1189-1202. 3064 3065wc_tfo() -> 3066 { 3067 -1.0000, 0.0028, -0.0019, 3068 0.0028, 0.3468, -0.9379, 3069 -0.0019, -0.9379, -0.3468, 3070 -0.0080, 6.0730, 8.7208 3071 }. 3072 3073wc(Nuc,I,J,Partial_inst) -> 3074 [{I,dgf_base(wc_tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3075 3076wc_dumas_tfo() -> 3077 { 3078 -0.9737, -0.1834, 0.1352, 3079 -0.1779, 0.2417, -0.9539, 3080 0.1422, -0.9529, -0.2679, 3081 0.4837, 6.2649, 8.0285 3082 }. 3083 3084wc_dumas(Nuc,I,J,Partial_inst) -> 3085 [{I,dgf_base(wc_dumas_tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3086 3087helix5__tfo() -> 3088 { 3089 0.9886, -0.0961, 0.1156, 3090 0.1424, 0.8452, -0.5152, 3091 -0.0482, 0.5258, 0.8492, 3092 -3.8737, 0.5480, 3.8024 3093 }. 3094 3095helix5_(Nuc,I,J,Partial_inst) -> 3096 [{I,dgf_base(helix5__tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3097 3098helix3__tfo() -> 3099 { 3100 0.9886, 0.1424, -0.0482, 3101 -0.0961, 0.8452, 0.5258, 3102 0.1156, -0.5152, 0.8492, 3103 3.4426, 2.0474, -3.7042 3104 }. 3105 3106helix3_(Nuc,I,J,Partial_inst) -> 3107 [{I,dgf_base(helix3__tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3108 3109g37_a38_tfo() -> 3110 { 3111 0.9991, 0.0164, -0.0387, 3112 -0.0375, 0.7616, -0.6470, 3113 0.0189, 0.6478, 0.7615, 3114 -3.3018, 0.9975, 2.5585 3115 }. 3116 3117g37_a38(Nuc,I,J,Partial_inst) -> 3118 {I,dgf_base(g37_a38_tfo(),get_var(J,Partial_inst),Nuc),Nuc}. 3119 3120stacked5_(Nuc,I,J,Partial_inst) -> 3121 [g37_a38(Nuc,I,J,Partial_inst) | helix5_(Nuc,I,J,Partial_inst)]. 3122 3123a38_g37_tfo() -> 3124 { 3125 0.9991, -0.0375, 0.0189, 3126 0.0164, 0.7616, 0.6478, 3127 -0.0387, -0.6470, 0.7615, 3128 3.3819, 0.7718, -2.5321 3129 }. 3130 3131a38_g37(Nuc,I,J,Partial_inst) -> 3132 {I,dgf_base(a38_g37_tfo(),get_var(J,Partial_inst),Nuc),Nuc}. 3133 3134stacked3_(Nuc,I,J,Partial_inst) -> 3135 [a38_g37(Nuc,I,J,Partial_inst) | helix3_(Nuc,I,J,Partial_inst)]. 3136 3137p_o3_(Nucs,I,J,Partial_inst) -> 3138 generate([],Nucs,I,J,Partial_inst). 3139 3140 3141generate(Domains,[],_,_,_) -> 3142 Domains; 3143generate(Domains,[N|Ns],I,J,Partial_inst) -> 3144 Ref = get_var(J,Partial_inst), 3145 Align = tfo_inv_ortho(tfo_align(atom_pos(nuc_O3_,Ref), 3146 atom_pos(nuc_C3_,Ref), 3147 atom_pos(nuc_C4_,Ref))), 3148 generate([{I,tfo_combine(nuc_p_o3__60_tfo(N),Align),N}, 3149 {I,tfo_combine(nuc_p_o3__180_tfo(N),Align),N}, 3150 {I,tfo_combine(nuc_p_o3__275_tfo(N),Align),N} | Domains], 3151 Ns,I,J,Partial_inst). 3152 3153 3154% -- PROBLEM STATEMENT ------------------------------------------------------- 3155 3156% Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c 3157 3158% anticodon_domains() -> 3159% [ 3160% {reference, rC(), 27}, 3161% {helix5_, rC(), 28, 27}, 3162% {helix5_, rA(), 29, 28}, 3163% {helix5_, rG(), 30, 29}, 3164% {helix5_, rA(), 31, 30}, 3165% {wc, rU(), 39, 31}, 3166% {helix5_, rC(), 40, 39}, 3167% {helix5_, rU(), 41, 40}, 3168% {helix5_, rG(), 42, 41}, 3169% {helix5_, rG(), 43, 42}, 3170% {stacked3_, rA(), 38, 39}, 3171% {stacked3_, rG(), 37, 38}, 3172% {stacked3_, rA(), 36, 37}, 3173% {stacked3_, rA(), 35, 36}, 3174% {stacked3_, rG(), 34, 35}, %<-. Distance 3175% {p_o3_, rCs(), 32, 31}, % | Constraint 3176% {p_o3_, rUs(), 33, 32} %<-' 3.0 Angstroms 3177% ]. 3178 3179% Anticodon constraint 3180 3181anticodon_constraint({33,T,N},Partial_inst) -> 3182 check0(dist(34,{33,T,N},Partial_inst)); 3183anticodon_constraint(_,_) -> true. 3184 3185check0(Dist) when is_float(Dist), Dist =< 3.0 -> true; 3186check0(_) -> false. 3187 3188dist(J,V,Partial_inst) -> 3189 pt_dist(atom_pos(nuc_P, get_var(J,Partial_inst)), 3190 atom_pos(nuc_O3_,V)). 3191 3192% anticodon() -> search([], anticodon_domains(), anticodon_constraint). 3193 3194% Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b 3195pseudoknot_domains() -> 3196 [ 3197 {reference, rA(), 23}, 3198 {wc_dumas, rU(), 8, 23}, 3199 {helix3_, rG(), 22, 23}, 3200 {wc_dumas, rC(), 9, 22}, 3201 {helix3_, rG(), 21, 22}, 3202 {wc_dumas, rC(), 10, 21}, 3203 {helix3_, rC(), 20, 21}, 3204 {wc_dumas, rG(), 11, 20}, 3205 {helix3_, rU_(), 19, 20}, %<-. 3206 {wc_dumas, rA(), 12, 19}, % | Distance 3207% % | Constraint 3208% Helix 1 % | 4.0 Angstroms 3209 {helix3_, rC(), 3, 19}, % | 3210 {wc_dumas, rG(), 13, 3}, % | 3211 {helix3_, rC(), 2, 3}, % | 3212 {wc_dumas, rG(), 14, 2}, % | 3213 {helix3_, rC(), 1, 2}, % | 3214 {wc_dumas, rG_(), 15, 1}, % | 3215% % | 3216% L2 LOOP % | 3217 {p_o3_, rUs(), 16, 15}, % | 3218 {p_o3_, rCs(), 17, 16}, % | 3219 {p_o3_, rAs(), 18, 17}, %<-' 3220% 3221% L1 LOOP 3222 {helix3_, rU(), 7, 8}, %<-. 3223 {p_o3_, rCs(), 4, 3}, % | Constraint 3224 {stacked5_, rU(), 5, 4}, % | 4.5 Angstroms 3225 {stacked5_, rC(), 6, 5} %<-' 3226 ]. 3227 3228% Pseudoknot constraint 3229 3230pseudoknot_constraint({18,T,N}, Partial_inst) -> 3231 check1(dist(19, {18,T,N}, Partial_inst)); 3232pseudoknot_constraint({6,T,N}, Partial_inst) -> 3233 check2(dist(7, {6,T,N}, Partial_inst)); 3234pseudoknot_constraint(_,_) -> true. 3235 3236check1(Dist) when is_float(Dist), Dist =< 4.0 -> true; 3237check1(_) -> false. 3238 3239check2(Dist) when is_float(Dist), Dist =< 4.5 -> true; 3240check2(_) -> false. 3241 3242pseudoknot() -> search([], pseudoknot_domains(), pseudoknot_constraint). 3243 3244% -- TESTING ----------------------------------------------------------------- 3245 3246list_of_atoms(N) -> 3247 append(list_of_common_atoms(N),list_of_specific_atoms(N)). 3248 3249list_of_common_atoms 3250 ({ 3251 _,_,_,_, 3252 P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 3253 C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 3254 _,_ 3255 }) -> 3256 [P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 3257 C3_,H3_,O3_,N1,N3,C2,C4,C5,C6]. 3258 3259list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3260 _,_,_,_,_,_,_,_,_,_, 3261 _,_,_,_,_,_,_,_,_,a, 3262 {N6,N7,N9,C8,H2,H61,H62,H8}}) -> 3263 [N6,N7,N9,C8,H2,H61,H62,H8]; 3264list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3265 _,_,_,_,_,_,_,_,_,_, 3266 _,_,_,_,_,_,_,_,_,c, 3267 {N4,O2,H41,H42,H5,H6}}) -> 3268 [N4,O2,H41,H42,H5,H6]; 3269list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3270 _,_,_,_,_,_,_,_,_,_, 3271 _,_,_,_,_,_,_,_,_,g, 3272 {N2,N7,N9,C8,O6,H1,H21,H22,H8}}) -> 3273 [N2,N7,N9,C8,O6,H1,H21,H22,H8]; 3274list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3275 _,_,_,_,_,_,_,_,_,_, 3276 _,_,_,_,_,_,_,_,_,u, 3277 {O2,O4,H3,H5,H6}}) -> 3278 [O2,O4,H3,H5,H6]. 3279 3280var_most_distant_atom(V) -> 3281 {_,_,N} = V, 3282 maximum(map(distance,V,list_of_atoms(N))). 3283 3284distance(V,P) -> 3285 {X,Y,Z} = absolute_pos(V,P), 3286 distance(X,Y,Z). 3287 3288distance(X,Y,Z) when is_float(X), is_float(Y), is_float(Z) -> 3289 math:sqrt(X * X + Y * Y + Z * Z). 3290 3291sol_most_distant_atom(S) -> 3292 maximum(map(var_most_distant_atom,S)). 3293 3294most_distant_atom(Sols) -> 3295 maximum(map(sol_most_distant_atom, Sols)). 3296 3297maximum([H|T]) -> 3298 max1(T,H). 3299 3300max1([H|T],M) when is_float(H), is_float(M), H > M -> 3301 max1(T,H); 3302max1([_|T],M) -> 3303 max1(T,M); 3304max1([],M) -> M. 3305 3306map(_Func,[]) -> []; 3307map(Func,[H|T]) -> 3308 [p_apply(Func,H) | map(Func, T)]. 3309 3310map(_Func,_Arg,[]) -> []; 3311map(Func,Arg,[H|T]) -> 3312 [p_apply(Func,Arg,H) | map(Func,Arg,T)]. 3313 3314% p_apply implements higher order functions 3315p_apply(sol_most_distant_atom, S) -> sol_most_distant_atom(S); 3316p_apply(var_most_distant_atom, V) -> var_most_distant_atom(V); 3317p_apply(nuc_C1_, X) -> nuc_C1_(X); 3318p_apply(nuc_C2, X) -> nuc_C2(X); 3319p_apply(nuc_C3_, X) -> nuc_C3_(X); 3320p_apply(nuc_C4, X) -> nuc_C4(X); 3321p_apply(nuc_C4_, X) -> nuc_C4_(X); 3322p_apply(nuc_N1, X) -> nuc_N1(X); 3323p_apply(nuc_O3_, X) -> nuc_O3_(X); 3324p_apply(nuc_P, X) -> nuc_P(X); 3325p_apply(nuc_dgf_base_tfo, X) -> nuc_dgf_base_tfo(X); 3326p_apply(nuc_p_o3__180_tfo, X) -> nuc_p_o3__180_tfo(X); 3327p_apply(nuc_p_o3__275_tfo, X) -> nuc_p_o3__275_tfo(X); 3328p_apply(nuc_p_o3__60_tfo, X) -> nuc_p_o3__60_tfo(X); 3329p_apply(rA_N9, X) -> rA_N9(X); 3330p_apply(rG_N9, X) -> rG_N9(X). 3331 3332p_apply(anticodon_constraint, V, P) -> anticodon_constraint(V, P); 3333p_apply(pseudoknot_constraint, V, P) -> pseudoknot_constraint(V, P); 3334p_apply(distance, V, P) -> distance(V, P). 3335 3336p_apply(reference, A1, A2, A3) -> reference(A1, A2, A3). 3337 3338p_apply(helix5_, A1, A2, A3, A4) -> helix5_(A1, A2, A3, A4); 3339p_apply(wc, A1, A2, A3, A4) -> wc(A1, A2, A3, A4); 3340p_apply(stacked3_, A1, A2, A3, A4) -> stacked3_(A1, A2, A3, A4); 3341p_apply(p_o3_, A1, A2, A3, A4) -> p_o3_(A1, A2, A3, A4); 3342p_apply(wc_dumas, A1, A2, A3, A4) -> wc_dumas(A1, A2, A3, A4); 3343p_apply(helix3_, A1, A2, A3, A4) -> helix3_(A1, A2, A3, A4); 3344p_apply(stacked5_, A1, A2, A3, A4) -> stacked5_(A1, A2, A3, A4). 3345 3346loop(0,R) -> R; 3347loop(N,_) -> loop(N-1,most_distant_atom(pseudoknot())). 3348