1: %% 2: %% %CopyrightBegin% 3: %% 4: %% Copyright Ericsson AB 2001-2011. All Rights Reserved. 5: %% 6: %% The contents of this file are subject to the Erlang Public License, 7: %% Version 1.1, (the "License"); you may not use this file except in 8: %% compliance with the License. You should have received a copy of the 9: %% Erlang Public License along with this software. If not, it can be 10: %% retrieved online at http://www.erlang.org/. 11: %% 12: %% Software distributed under the License is distributed on an "AS IS" 13: %% basis, WITHOUT WARRANTY OF ANY KIND, either express or implied. See 14: %% the License for the specific language governing rights and limitations 15: %% under the License. 16: %% 17: %% %CopyrightEnd% 18: %% 19: 20: -module(pseudoknot_SUITE). 21: 22: -export([all/0, suite/0,groups/0,init_per_suite/1, end_per_suite/1, 23: init_per_group/2,end_per_group/2,test/1]). 24: 25: suite() -> [{ct_hooks,[ts_install_cth]}]. 26: 27: all() -> 28: [test]. 29: 30: groups() -> 31: []. 32: 33: init_per_suite(Config) -> 34: Config. 35: 36: end_per_suite(_Config) -> 37: ok. 38: 39: init_per_group(_GroupName, Config) -> 40: Config. 41: 42: end_per_group(_GroupName, Config) -> 43: Config. 44: 45: 46: test(Config) when is_list(Config) -> 47: statistics(runtime), 48: R = loop(1,0), 49: {_,Time} = statistics(runtime), 50: io:format("\nruntime = ~p msecs\nresult = ~p\n", [Time,R]), 51: true = abs(R-33.7976) < 0.0001, 52: {comment,lists:flatten(io_lib:format("Time: ~w", [Time]))}. 53: 54: append([H|T], Z) -> 55: [H|append(T, Z)]; 56: append([], X) -> 57: X. 58: 59: atan2(Y,X) when X>0.0 -> 60: math:atan(Y/X); 61: atan2(Y,X) when Y<0.0 -> 62: if 63: X == 0.0 -> -1.57079632679489661923; 64: true -> math:atan(Y/X) - 3.14159265358979323846 65: end; 66: atan2(Y,X) -> 67: if 68: X == 0.0 -> 1.57079632679489661923; 69: true -> math:atan(Y/X) + 3.14159265358979323846 70: end. 71: 72: % -- POINTS ------------------------------------------------------------------ 73: 74: %pt ::= {X, Y, Z} where X,Y,Z are floats 75: 76: pt_sub({X1, Y1, Z1}, {X2, Y2, Z2}) 77: when is_float(X1), is_float(Y1), is_float(Z1), 78: is_float(X2), is_float(Y2), is_float(Z2) -> 79: {X1 - X2, Y1 - Y2, Z1 - Z2}. 80: 81: pt_dist({X1, Y1, Z1}, {X2, Y2, Z2}) 82: when is_float(X1), is_float(Y1), is_float(Z1), 83: is_float(X2), is_float(Y2), is_float(Z2) -> 84: Dx = X1 - X2, 85: Dy = Y1 - Y2, 86: Dz = Z1 - Z2, 87: math:sqrt(Dx * Dx + Dy * Dy + Dz * Dz). 88: 89: pt_phi({X, Y, Z}) 90: when is_float(X), is_float(Z) -> 91: B = atan2(X, Z), 92: atan2(math:cos(B) * Z + math:sin(B) * X, Y). 93: 94: pt_theta ({X, _, Z}) -> 95: atan2(X, Z). 96: 97: % -- COORDINATE TRANSFORMATIONS ---------------------------------------------- 98: 99: % The notation for the transformations follows "Paul, R.P. (1981) Robot 100: % Manipulators. MIT Press." with the exception that our transformation 101: % matrices don't have the perspective terms and are the transpose of 102: % Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to 103: % Solid Modeling, Computer Science Press" Appendix A. 104: % 105: % The components of a transformation matrix are named like this: 106: % 107: % a b c 108: % d e f 109: % g h i 110: % tx ty tz 111: % 112: % The components tx, ty, and tz are the translation vector. 113: 114: %tfo ::= {A,B,C,D,E,F,G,H,I,Tx,Ty,Tz} where all elements are floats 115: 116: tfo_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}. 117: 118: % The function "tfo-apply" multiplies a transformation matrix, tfo, by a 119: % point vector, p. The result is a new point. 120: 121: tfo_apply ({A,B,C,D,E,F,G,H,I,Tx,Ty,Tz}, {X,Y,Z}) 122: when is_float(A), is_float(B), is_float(C), is_float(D), is_float(E), 123: is_float(F), is_float(G), is_float(H), is_float(I), 124: is_float(Tx), is_float(Ty), is_float(Tz), is_float(X), is_float(Y), is_float(Z) -> 125: {X * A + Y * D + Z * G + Tx, 126: X * B + Y * E + Z * H + Ty, 127: X * C + Y * F + Z * I + Tz}. 128: 129: % The function "tfo-combine" multiplies two transformation matrices A and B. 130: % The result is a new matrix which cumulates the transformations described 131: % by A and B. 132: 133: tfo_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}, 134: {B_a,B_b,B_c,B_d,B_e,B_f,B_g,B_h,B_i,B_tx,B_ty,B_tz}) 135: when is_float(A_a), is_float(A_b), is_float(A_c), is_float(A_d), is_float(A_e), 136: is_float(A_f), is_float(A_g), is_float(A_h), is_float(A_i), is_float(A_tx), 137: is_float(A_ty), is_float(A_tz), 138: is_float(B_a), is_float(B_b), is_float(B_c), is_float(B_d), is_float(B_e), 139: is_float(B_f), is_float(B_g), is_float(B_h), is_float(B_i), is_float(B_tx), 140: is_float(B_ty), is_float(B_tz) -> 141: {A_a * B_a + A_b * B_d + A_c * B_g, 142: A_a * B_b + A_b * B_e + A_c * B_h, 143: A_a * B_c + A_b * B_f + A_c * B_i, 144: A_d * B_a + A_e * B_d + A_f * B_g, 145: A_d * B_b + A_e * B_e + A_f * B_h, 146: A_d * B_c + A_e * B_f + A_f * B_i, 147: A_g * B_a + A_h * B_d + A_i * B_g, 148: A_g * B_b + A_h * B_e + A_i * B_h, 149: A_g * B_c + A_h * B_f + A_i * B_i, 150: A_tx * B_a + A_ty * B_d + A_tz * B_g + B_tx, 151: A_tx * B_b + A_ty * B_e + A_tz * B_h + B_ty, 152: A_tx * B_c + A_ty * B_f + A_tz * B_i + B_tz}. 153: 154: % The function "tfo-inv-ortho" computes the inverse of a homogeneous 155: % transformation matrix. 156: 157: tfo_inv_ortho({A,B,C,D,E,F,G,H,I,Tx,Ty,Tz}) 158: when is_float(A), is_float(B), is_float(C), is_float(D), is_float(E), is_float(F), 159: is_float(G), is_float(H), is_float(I), is_float(Tx), is_float(Ty), is_float(Tz) -> 160: {A,D,G, 161: B,E,H, 162: C,F,I, 163: -(A * Tx + B * Ty + C * Tz), 164: -(D * Tx + E * Ty + F * Tz), 165: -(G * Tx + H * Ty + I * Tz)}. 166: 167: % Given three points p1, p2, and p3, the function "tfo-align" computes 168: % a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets 169: % mapped to the Y axis and p3 gets mapped to the YZ plane. 170: 171: tfo_align({X1,Y1,Z1},{X2,Y2,Z2},{X3,Y3,Z3}) 172: when is_float(X1), is_float(Y1), is_float(Z1), 173: is_float(X2), is_float(Y2), is_float(Z2), 174: is_float(X3), is_float(Y3), is_float(Z3) -> 175: X31 = X3 - X1, 176: Y31 = Y3 - Y1, 177: Z31 = Z3 - Z1, 178: Rotpy = pt_sub({X2,Y2,Z2},{X1,Y1,Z1}), 179: Phi = pt_phi(Rotpy), 180: Theta = pt_theta(Rotpy), 181: Sinp = math:sin(Phi), 182: Sint = math:sin(Theta), 183: Cosp = math:cos(Phi), 184: Cost = math:cos(Theta), 185: Sinpsint = Sinp * Sint, 186: Sinpcost = Sinp * Cost, 187: Cospsint = Cosp * Sint, 188: Cospcost = Cosp * Cost, 189: Rotpz = {Cost * X31 - Sint * Z31, 190: Sinpsint * X31 + Cosp * Y31 + Sinpcost * Z31, 191: Cospsint * X31 - Sinp * Y31 + Cospcost * Z31}, 192: Rho = pt_theta(Rotpz), 193: Cosr = math:cos(Rho), 194: Sinr = math:sin(Rho), 195: X = Z1 * Sint - X1 * Cost, 196: Y = -X1 * Sinpsint - Y1 * Cosp - Z1 * Sinpcost, 197: Z = Y1 * Sinp - Z1 * Cospcost - X1 * Cospsint, 198: {Cost * Cosr - Cospsint * Sinr, 199: Sinpsint, 200: Cost * Sinr + Cospsint * Cosr, 201: Sinp * Sinr, 202: Cosp, 203: -Sinp * Cosr, 204: -Sint * Cosr - Cospcost * Sinr, 205: Sinpcost, 206: Cospcost * Cosr - Sint * Sinr, 207: X * Cosr - Z * Sinr, 208: Y, 209: X * Sinr + Z * Cosr}. 210: 211: % -- NUCLEIC ACID CONFORMATIONS DATA BASE ------------------------------------ 212: 213: % Numbering of atoms follows the paper: 214: % 215: % IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) 216: % (1983) Abbreviations and Symbols for the Description of 217: % Conformations of Polynucleotide Chains. Eur. J. Biochem 131, 218: % 9-15. 219: 220: % Define part common to all 4 nucleotide types. 221: 222: %nuc ::= { 223: % tfo,tfo,tfo,tfo, 224: % pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 225: % pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 226: % A/C/G/U, 227: % nuc_specific 228: % } 229: 230: % dgf_base_tfo ; defines the standard position for wc and wc_dumas 231: % p_o3'_275_tfo ; defines the standard position for the connect function 232: % p_o3'_180_tfo 233: % p_o3'_60_tfo 234: % p o1p o2p o5' c5' h5' h5'' c4' h4' o4' c1' h1' c2' h2'' o2' h2' c3' 235: % h3' o3' n1 n3 c2 c4 c5 c6 236: 237: type({_,_,_,_,_,_,_,_,_,_, 238: _,_,_,_,_,_,_,_,_,_, 239: _,_,_,_,_,_,_,_,_,X, 240: _}) -> X. 241: 242: nuc_C1_({_,_,_,_,_,_,_,_,_,_, 243: _,_,_,_,X,_,_,_,_,_, 244: _,_,_,_,_,_,_,_,_,_, 245: _}) -> X. 246: 247: nuc_C2({_,_,_,_,_,_,_,_,_,_, 248: _,_,_,_,_,_,_,_,_,_, 249: _,_,_,_,_,X,_,_,_,_, 250: _}) -> X. 251: 252: nuc_C3_({_,_,_,_,_,_,_,_,_,_, 253: _,_,_,_,_,_,_,_,_,_, 254: X,_,_,_,_,_,_,_,_,_, 255: _}) -> X. 256: 257: nuc_C4({_,_,_,_,_,_,_,_,_,_, 258: _,_,_,_,_,_,_,_,_,_, 259: _,_,_,_,_,_,X,_,_,_, 260: _}) -> X. 261: 262: nuc_C4_({_,_,_,_,_,_,_,_,_,_, 263: _,X,_,_,_,_,_,_,_,_, 264: _,_,_,_,_,_,_,_,_,_, 265: _}) -> X. 266: 267: nuc_N1({_,_,_,_,_,_,_,_,_,_, 268: _,_,_,_,_,_,_,_,_,_, 269: _,_,_,X,_,_,_,_,_,_, 270: _}) -> X. 271: 272: nuc_O3_({_,_,_,_,_,_,_,_,_,_, 273: _,_,_,_,_,_,_,_,_,_, 274: _,_,X,_,_,_,_,_,_,_, 275: _}) -> X. 276: 277: nuc_P({_,_,_,_,X,_,_,_,_,_, 278: _,_,_,_,_,_,_,_,_,_, 279: _,_,_,_,_,_,_,_,_,_, 280: _}) -> X. 281: 282: nuc_dgf_base_tfo({X,_,_,_,_,_,_,_,_,_, 283: _,_,_,_,_,_,_,_,_,_, 284: _,_,_,_,_,_,_,_,_,_, 285: _}) -> X. 286: 287: nuc_p_o3__180_tfo({_,_,X,_,_,_,_,_,_,_, 288: _,_,_,_,_,_,_,_,_,_, 289: _,_,_,_,_,_,_,_,_,_, 290: _}) -> X. 291: 292: nuc_p_o3__275_tfo({_,X,_,_,_,_,_,_,_,_, 293: _,_,_,_,_,_,_,_,_,_, 294: _,_,_,_,_,_,_,_,_,_, 295: _}) -> X. 296: 297: nuc_p_o3__60_tfo({_,_,_,X,_,_,_,_,_,_, 298: _,_,_,_,_,_,_,_,_,_, 299: _,_,_,_,_,_,_,_,_,_, 300: _}) -> X. 301: 302: rA_N9({_,_,_,_,_,_,_,_,_,_, 303: _,_,_,_,_,_,_,_,_,_, 304: _,_,_,_,_,_,_,_,_,a, 305: {_,_,X,_,_,_,_,_}}) -> X. 306: 307: rG_N9({_,_,_,_,_,_,_,_,_,_, 308: _,_,_,_,_,_,_,_,_,_, 309: _,_,_,_,_,_,_,_,_,g, 310: {_,_,X,_,_,_,_,_,_}}) -> X. 311: 312: 313: %nuc ::= { 314: % tfo,tfo,tfo,tfo, 315: % pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 316: % pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt,pt, 317: % A/C/G/U, 318: % nuc_specific 319: % } 320: 321: % Define remaining atoms for each nucleotide type. 322: 323: %nuc_specific 324: % a {N6,N7,N9,C8,H2,H61,H62,H8} 325: % c {N4,O2,H41,H42,H5,H6} 326: % g {N2,N7,N9,C8,O6,H1,H21,H22,H8} 327: % u {O2,O4,H3,H5,H6} 328: 329: % Database of nucleotide conformations: 330: 331: rA() -> 332: { 333: {-0.0018, -0.8207, 0.5714, % dgf_base_tfo 334: 0.2679, -0.5509, -0.7904, 335: 0.9634, 0.1517, 0.2209, 336: 0.0073, 8.4030, 0.6232}, 337: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 338: -0.0433, -0.4257, 0.9038, 339: -0.5788, 0.7480, 0.3246, 340: 1.5227, 6.9114, -7.0765}, 341: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 342: 0.4552, 0.6637, 0.5935, 343: -0.8042, 0.0203, 0.5941, 344: -6.9472, -4.1186, -5.9108}, 345: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 346: -0.8247, 0.5587, -0.0878, 347: 0.0426, 0.2162, 0.9754, 348: 6.2694, -7.0540, 3.3316}, 349: {2.8930, 8.5380, -3.3280}, % P 350: {1.6980, 7.6960, -3.5570}, % O1P 351: {3.2260, 9.5010, -4.4020}, % O2P 352: {4.1590, 7.6040, -3.0340}, % O5' 353: {5.4550, 8.2120, -2.8810}, % C5' 354: {5.4546, 8.8508, -1.9978}, % H5' 355: {5.7588, 8.6625, -3.8259}, % H5'' 356: {6.4970, 7.1480, -2.5980}, % C4' 357: {7.4896, 7.5919, -2.5214}, % H4' 358: {6.1630, 6.4860, -1.3440}, % O4' 359: {6.5400, 5.1200, -1.4190}, % C1' 360: {7.2763, 4.9681, -0.6297}, % H1' 361: {7.1940, 4.8830, -2.7770}, % C2' 362: {6.8667, 3.9183, -3.1647}, % H2'' 363: {8.5860, 5.0910, -2.6140}, % O2' 364: {8.9510, 4.7626, -1.7890}, % H2' 365: {6.5720, 6.0040, -3.6090}, % C3' 366: {5.5636, 5.7066, -3.8966}, % H3' 367: {7.3801, 6.3562, -4.7350}, % O3' 368: {4.7150, 0.4910, -0.1360}, % N1 369: {6.3490, 2.1730, -0.6020}, % N3 370: {5.9530, 0.9650, -0.2670}, % C2 371: {5.2900, 2.9790, -0.8260}, % C4 372: {3.9720, 2.6390, -0.7330}, % C5 373: {3.6770, 1.3160, -0.3660}, % C6 374: a, { 375: {2.4280, 0.8450, -0.2360}, % N6 376: {3.1660, 3.7290, -1.0360}, % N7 377: {5.3170, 4.2990, -1.1930}, % N9 378: {4.0100, 4.6780, -1.2990}, % C8 379: {6.6890, 0.1903, -0.0518}, % H2 380: {1.6470, 1.4460, -0.4040}, % H61 381: {2.2780, -0.1080, -0.0280}, % H62 382: {3.4421, 5.5744, -1.5482}} % H8 383: }. 384: 385: rA01() -> 386: { 387: {-0.0043, -0.8175, 0.5759, % dgf_base_tfo 388: 0.2617, -0.5567, -0.7884, 389: 0.9651, 0.1473, 0.2164, 390: 0.0359, 8.3929, 0.5532}, 391: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 392: -0.0433, -0.4257, 0.9038, 393: -0.5788, 0.7480, 0.3246, 394: 1.5227, 6.9114, -7.0765}, 395: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 396: 0.4552, 0.6637, 0.5935, 397: -0.8042, 0.0203, 0.5941, 398: -6.9472, -4.1186, -5.9108}, 399: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 400: -0.8247, 0.5587, -0.0878, 401: 0.0426, 0.2162, 0.9754, 402: 6.2694, -7.0540, 3.3316}, 403: {2.8930, 8.5380, -3.3280}, % P 404: {1.6980, 7.6960, -3.5570}, % O1P 405: {3.2260, 9.5010, -4.4020}, % O2P 406: {4.1590, 7.6040, -3.0340}, % O5' 407: {5.4352, 8.2183, -2.7757}, % C5' 408: {5.3830, 8.7883, -1.8481}, % H5' 409: {5.7729, 8.7436, -3.6691}, % H5'' 410: {6.4830, 7.1518, -2.5252}, % C4' 411: {7.4749, 7.5972, -2.4482}, % H4' 412: {6.1626, 6.4620, -1.2827}, % O4' 413: {6.5431, 5.0992, -1.3905}, % C1' 414: {7.2871, 4.9328, -0.6114}, % H1' 415: {7.1852, 4.8935, -2.7592}, % C2' 416: {6.8573, 3.9363, -3.1645}, % H2'' 417: {8.5780, 5.1025, -2.6046}, % O2' 418: {8.9516, 4.7577, -1.7902}, % H2' 419: {6.5522, 6.0300, -3.5612}, % C3' 420: {5.5420, 5.7356, -3.8459}, % H3' 421: {7.3487, 6.4089, -4.6867}, % O3' 422: {4.7442, 0.4514, -0.1390}, % N1 423: {6.3687, 2.1459, -0.5926}, % N3 424: {5.9795, 0.9335, -0.2657}, % C2 425: {5.3052, 2.9471, -0.8125}, % C4 426: {3.9891, 2.5987, -0.7230}, % C5 427: {3.7016, 1.2717, -0.3647}, % C6 428: a, { 429: {2.4553, 0.7925, -0.2390}, % N6 430: {3.1770, 3.6859, -1.0198}, % N7 431: {5.3247, 4.2695, -1.1710}, % N9 432: {4.0156, 4.6415, -1.2759}, % C8 433: {6.7198, 0.1618, -0.0547}, % H2 434: {1.6709, 1.3900, -0.4039}, % H61 435: {2.3107, -0.1627, -0.0373}, % H62 436: {3.4426, 5.5361, -1.5199}} % H8 437: }. 438: 439: rA02() -> 440: { 441: {0.5566, 0.0449, 0.8296, % dgf_base_tfo 442: 0.5125, 0.7673, -0.3854, 443: -0.6538, 0.6397, 0.4041, 444: -9.1161, -3.7679, -2.9968}, 445: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 446: -0.0433, -0.4257, 0.9038, 447: -0.5788, 0.7480, 0.3246, 448: 1.5227, 6.9114, -7.0765}, 449: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 450: 0.4552, 0.6637, 0.5935, 451: -0.8042, 0.0203, 0.5941, 452: -6.9472, -4.1186, -5.9108}, 453: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 454: -0.8247, 0.5587, -0.0878, 455: 0.0426, 0.2162, 0.9754, 456: 6.2694, -7.0540, 3.3316}, 457: {2.8930, 8.5380, -3.3280}, % P 458: {1.6980, 7.6960, -3.5570}, % O1P 459: {3.2260, 9.5010, -4.4020}, % O2P 460: {4.1590, 7.6040, -3.0340}, % O5' 461: {4.5778, 6.6594, -4.0364}, % C5' 462: {4.9220, 7.1963, -4.9204}, % H5' 463: {3.7996, 5.9091, -4.1764}, % H5'' 464: {5.7873, 5.8869, -3.5482}, % C4' 465: {6.0405, 5.0875, -4.2446}, % H4' 466: {6.9135, 6.8036, -3.4310}, % O4' 467: {7.7293, 6.4084, -2.3392}, % C1' 468: {8.7078, 6.1815, -2.7624}, % H1' 469: {7.1305, 5.1418, -1.7347}, % C2' 470: {7.2040, 5.1982, -0.6486}, % H2'' 471: {7.7417, 4.0392, -2.3813}, % O2' 472: {8.6785, 4.1443, -2.5630}, % H2' 473: {5.6666, 5.2728, -2.1536}, % C3' 474: {5.1747, 5.9805, -1.4863}, % H3' 475: {4.9997, 4.0086, -2.1973}, % O3' 476: {10.3245, 8.5459, 1.5467}, % N1 477: {9.8051, 6.9432, -0.1497}, % N3 478: {10.5175, 7.4328, 0.8408}, % C2 479: {8.7523, 7.7422, -0.4228}, % C4 480: {8.4257, 8.9060, 0.2099}, % C5 481: {9.2665, 9.3242, 1.2540}, % C6 482: a, { 483: {9.0664, 10.4462, 1.9610}, % N6 484: {7.2750, 9.4537, -0.3428}, % N7 485: {7.7962, 7.5519, -1.3859}, % N9 486: {6.9479, 8.6157, -1.2771}, % C8 487: {11.4063, 6.9047, 1.1859}, % H2 488: {8.2845, 11.0341, 1.7552}, % H61 489: {9.6584, 10.6647, 2.7198}, % H62 490: {6.0430, 8.9853, -1.7594}} % H8 491: }. 492: 493: rA03() -> 494: { 495: {-0.5021, 0.0731, 0.8617, % dgf_base_tfo 496: -0.8112, 0.3054, -0.4986, 497: -0.2996, -0.9494, -0.0940, 498: 6.4273, -5.1944, -3.7807}, 499: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 500: -0.0433, -0.4257, 0.9038, 501: -0.5788, 0.7480, 0.3246, 502: 1.5227, 6.9114, -7.0765}, 503: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 504: 0.4552, 0.6637, 0.5935, 505: -0.8042, 0.0203, 0.5941, 506: -6.9472, -4.1186, -5.9108}, 507: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 508: -0.8247, 0.5587, -0.0878, 509: 0.0426, 0.2162, 0.9754, 510: 6.2694, -7.0540, 3.3316}, 511: {2.8930, 8.5380, -3.3280}, % P 512: {1.6980, 7.6960, -3.5570}, % O1P 513: {3.2260, 9.5010, -4.4020}, % O2P 514: {4.1590, 7.6040, -3.0340}, % O5' 515: {4.1214, 6.7116, -1.9049}, % C5' 516: {3.3465, 5.9610, -2.0607}, % H5' 517: {4.0789, 7.2928, -0.9837}, % H5'' 518: {5.4170, 5.9293, -1.8186}, % C4' 519: {5.4506, 5.3400, -0.9023}, % H4' 520: {5.5067, 5.0417, -2.9703}, % O4' 521: {6.8650, 4.9152, -3.3612}, % C1' 522: {7.1090, 3.8577, -3.2603}, % H1' 523: {7.7152, 5.7282, -2.3894}, % C2' 524: {8.5029, 6.2356, -2.9463}, % H2'' 525: {8.1036, 4.8568, -1.3419}, % O2' 526: {8.3270, 3.9651, -1.6184}, % H2' 527: {6.7003, 6.7565, -1.8911}, % C3' 528: {6.5898, 7.5329, -2.6482}, % H3' 529: {7.0505, 7.2878, -0.6105}, % O3' 530: {9.6740, 4.7656, -7.6614}, % N1 531: {9.0739, 4.3013, -5.3941}, % N3 532: {9.8416, 4.2192, -6.4581}, % C2 533: {7.9885, 5.0632, -5.6446}, % C4 534: {7.6822, 5.6856, -6.8194}, % C5 535: {8.5831, 5.5215, -7.8840}, % C6 536: a, { 537: {8.4084, 6.0747, -9.0933}, % N6 538: {6.4857, 6.3816, -6.7035}, % N7 539: {6.9740, 5.3703, -4.7760}, % N9 540: {6.1133, 6.1613, -5.4808}, % C8 541: {10.7627, 3.6375, -6.4220}, % H2 542: {7.6031, 6.6390, -9.2733}, % H61 543: {9.1004, 5.9708, -9.7893}, % H62 544: {5.1705, 6.6830, -5.3167}} % H8 545: }. 546: 547: rA04() -> 548: { 549: {-0.5426, -0.8175, 0.1929, % dgf_base_tfo 550: 0.8304, -0.5567, -0.0237, 551: 0.1267, 0.1473, 0.9809, 552: -0.5075, 8.3929, 0.2229}, 553: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 554: -0.0433, -0.4257, 0.9038, 555: -0.5788, 0.7480, 0.3246, 556: 1.5227, 6.9114, -7.0765}, 557: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 558: 0.4552, 0.6637, 0.5935, 559: -0.8042, 0.0203, 0.5941, 560: -6.9472, -4.1186, -5.9108}, 561: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 562: -0.8247, 0.5587, -0.0878, 563: 0.0426, 0.2162, 0.9754, 564: 6.2694, -7.0540, 3.3316}, 565: {2.8930, 8.5380, -3.3280}, % P 566: {1.6980, 7.6960, -3.5570}, % O1P 567: {3.2260, 9.5010, -4.4020}, % O2P 568: {4.1590, 7.6040, -3.0340}, % O5' 569: {5.4352, 8.2183, -2.7757}, % C5' 570: {5.3830, 8.7883, -1.8481}, % H5' 571: {5.7729, 8.7436, -3.6691}, % H5'' 572: {6.4830, 7.1518, -2.5252}, % C4' 573: {7.4749, 7.5972, -2.4482}, % H4' 574: {6.1626, 6.4620, -1.2827}, % O4' 575: {6.5431, 5.0992, -1.3905}, % C1' 576: {7.2871, 4.9328, -0.6114}, % H1' 577: {7.1852, 4.8935, -2.7592}, % C2' 578: {6.8573, 3.9363, -3.1645}, % H2'' 579: {8.5780, 5.1025, -2.6046}, % O2' 580: {8.9516, 4.7577, -1.7902}, % H2' 581: {6.5522, 6.0300, -3.5612}, % C3' 582: {5.5420, 5.7356, -3.8459}, % H3' 583: {7.3487, 6.4089, -4.6867}, % O3' 584: {3.6343, 2.6680, 2.0783}, % N1 585: {5.4505, 3.9805, 1.2446}, % N3 586: {4.7540, 3.3816, 2.1851}, % C2 587: {4.8805, 3.7951, 0.0354}, % C4 588: {3.7416, 3.0925, -0.2305}, % C5 589: {3.0873, 2.4980, 0.8606}, % C6 590: a, { 591: {1.9600, 1.7805, 0.7462}, % N6 592: {3.4605, 3.1184, -1.5906}, % N7 593: {5.3247, 4.2695, -1.1710}, % N9 594: {4.4244, 3.8244, -2.0953}, % C8 595: {5.0814, 3.4352, 3.2234}, % H2 596: {1.5423, 1.6454, -0.1520}, % H61 597: {1.5716, 1.3398, 1.5392}, % H62 598: {4.2675, 3.8876, -3.1721}} % H8 599: }. 600: 601: rA05() -> 602: { 603: {-0.5891, 0.0449, 0.8068, % dgf_base_tfo 604: 0.5375, 0.7673, 0.3498, 605: -0.6034, 0.6397, -0.4762, 606: -0.3019, -3.7679, -9.5913}, 607: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 608: -0.0433, -0.4257, 0.9038, 609: -0.5788, 0.7480, 0.3246, 610: 1.5227, 6.9114, -7.0765}, 611: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 612: 0.4552, 0.6637, 0.5935, 613: -0.8042, 0.0203, 0.5941, 614: -6.9472, -4.1186, -5.9108}, 615: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 616: -0.8247, 0.5587, -0.0878, 617: 0.0426, 0.2162, 0.9754, 618: 6.2694, -7.0540, 3.3316}, 619: {2.8930, 8.5380, -3.3280}, % P 620: {1.6980, 7.6960, -3.5570}, % O1P 621: {3.2260, 9.5010, -4.4020}, % O2P 622: {4.1590, 7.6040, -3.0340}, % O5' 623: {4.5778, 6.6594, -4.0364}, % C5' 624: {4.9220, 7.1963, -4.9204}, % H5' 625: {3.7996, 5.9091, -4.1764}, % H5'' 626: {5.7873, 5.8869, -3.5482}, % C4' 627: {6.0405, 5.0875, -4.2446}, % H4' 628: {6.9135, 6.8036, -3.4310}, % O4' 629: {7.7293, 6.4084, -2.3392}, % C1' 630: {8.7078, 6.1815, -2.7624}, % H1' 631: {7.1305, 5.1418, -1.7347}, % C2' 632: {7.2040, 5.1982, -0.6486}, % H2'' 633: {7.7417, 4.0392, -2.3813}, % O2' 634: {8.6785, 4.1443, -2.5630}, % H2' 635: {5.6666, 5.2728, -2.1536}, % C3' 636: {5.1747, 5.9805, -1.4863}, % H3' 637: {4.9997, 4.0086, -2.1973}, % O3' 638: {10.2594, 10.6774, -1.0056}, % N1 639: {9.7528, 8.7080, -2.2631}, % N3 640: {10.4471, 9.7876, -1.9791}, % C2 641: {8.7271, 8.5575, -1.3991}, % C4 642: {8.4100, 9.3803, -0.3580}, % C5 643: {9.2294, 10.5030, -0.1574}, % C6 644: a, { 645: {9.0349, 11.3951, 0.8250}, % N6 646: {7.2891, 8.9068, 0.3121}, % N7 647: {7.7962, 7.5519, -1.3859}, % N9 648: {6.9702, 7.8292, -0.3353}, % C8 649: {11.3132, 10.0537, -2.5851}, % H2 650: {8.2741, 11.2784, 1.4629}, % H61 651: {9.6733, 12.1368, 0.9529}, % H62 652: {6.0888, 7.3990, 0.1403}} % H8 653: }. 654: 655: rA06() -> 656: { 657: {-0.9815, 0.0731, -0.1772, % dgf_base_tfo 658: 0.1912, 0.3054, -0.9328, 659: -0.0141, -0.9494, -0.3137, 660: 5.7506, -5.1944, 4.7470}, 661: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 662: -0.0433, -0.4257, 0.9038, 663: -0.5788, 0.7480, 0.3246, 664: 1.5227, 6.9114, -7.0765}, 665: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 666: 0.4552, 0.6637, 0.5935, 667: -0.8042, 0.0203, 0.5941, 668: -6.9472, -4.1186, -5.9108}, 669: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 670: -0.8247, 0.5587, -0.0878, 671: 0.0426, 0.2162, 0.9754, 672: 6.2694, -7.0540, 3.3316}, 673: {2.8930, 8.5380, -3.3280}, % P 674: {1.6980, 7.6960, -3.5570}, % O1P 675: {3.2260, 9.5010, -4.4020}, % O2P 676: {4.1590, 7.6040, -3.0340}, % O5' 677: {4.1214, 6.7116, -1.9049}, % C5' 678: {3.3465, 5.9610, -2.0607}, % H5' 679: {4.0789, 7.2928, -0.9837}, % H5'' 680: {5.4170, 5.9293, -1.8186}, % C4' 681: {5.4506, 5.3400, -0.9023}, % H4' 682: {5.5067, 5.0417, -2.9703}, % O4' 683: {6.8650, 4.9152, -3.3612}, % C1' 684: {7.1090, 3.8577, -3.2603}, % H1' 685: {7.7152, 5.7282, -2.3894}, % C2' 686: {8.5029, 6.2356, -2.9463}, % H2'' 687: {8.1036, 4.8568, -1.3419}, % O2' 688: {8.3270, 3.9651, -1.6184}, % H2' 689: {6.7003, 6.7565, -1.8911}, % C3' 690: {6.5898, 7.5329, -2.6482}, % H3' 691: {7.0505, 7.2878, -0.6105}, % O3' 692: {6.6624, 3.5061, -8.2986}, % N1 693: {6.5810, 3.2570, -5.9221}, % N3 694: {6.5151, 2.8263, -7.1625}, % C2 695: {6.8364, 4.5817, -5.8882}, % C4 696: {7.0116, 5.4064, -6.9609}, % C5 697: {6.9173, 4.8260, -8.2361}, % C6 698: a, { 699: {7.0668, 5.5163, -9.3763}, % N6 700: {7.2573, 6.7070, -6.5394}, % N7 701: {6.9740, 5.3703, -4.7760}, % N9 702: {7.2238, 6.6275, -5.2453}, % C8 703: {6.3146, 1.7741, -7.3641}, % H2 704: {7.2568, 6.4972, -9.3456}, % H61 705: {7.0437, 5.0478, -10.2446}, % H62 706: {7.4108, 7.6227, -4.8418}} % H8 707: }. 708: 709: rA07() -> 710: { 711: {0.2379, 0.1310, -0.9624, % dgf_base_tfo 712: -0.5876, -0.7696, -0.2499, 713: -0.7734, 0.6249, -0.1061, 714: 30.9870, -26.9344, 42.6416}, 715: {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 716: 0.2952, -0.9481, -0.1180, 717: 0.5882, 0.2777, -0.7595, 718: -58.8919, -11.3095, 6.0866}, 719: {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 720: 0.9731, -0.0359, -0.2275, 721: -0.2290, -0.2532, -0.9399, 722: 3.5401, -29.7913, 52.2796}, 723: {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 724: -0.1183, 0.1805, -0.9764, 725: 0.4380, -0.8730, -0.2145, 726: 19.9023, 54.8054, 15.2799}, 727: {41.8210, 8.3880, 43.5890}, % P 728: {42.5400, 8.0450, 44.8330}, % O1P 729: {42.2470, 9.6920, 42.9910}, % O2P 730: {40.2550, 8.2030, 43.7340}, % O5' 731: {39.3505, 8.4697, 42.6565}, % C5' 732: {39.1377, 7.5433, 42.1230}, % H5' 733: {39.7203, 9.3119, 42.0717}, % H5'' 734: {38.0405, 8.9195, 43.2869}, % C4' 735: {37.3687, 9.3036, 42.5193}, % H4' 736: {37.4319, 7.8146, 43.9387}, % O4' 737: {37.1959, 8.1354, 45.3237}, % C1' 738: {36.1788, 8.5202, 45.3970}, % H1' 739: {38.1721, 9.2328, 45.6504}, % C2' 740: {39.1555, 8.7939, 45.8188}, % H2'' 741: {37.7862, 10.0617, 46.7013}, % O2' 742: {37.3087, 9.6229, 47.4092}, % H2' 743: {38.1844, 10.0268, 44.3367}, % C3' 744: {39.1578, 10.5054, 44.2289}, % H3' 745: {37.0547, 10.9127, 44.3441}, % O3' 746: {34.8811, 4.2072, 47.5784}, % N1 747: {35.1084, 6.1336, 46.1818}, % N3 748: {34.4108, 5.1360, 46.7207}, % C2 749: {36.3908, 6.1224, 46.6053}, % C4 750: {36.9819, 5.2334, 47.4697}, % C5 751: {36.1786, 4.1985, 48.0035}, % C6 752: a, { 753: {36.6103, 3.2749, 48.8452}, % N6 754: {38.3236, 5.5522, 47.6595}, % N7 755: {37.3887, 7.0024, 46.2437}, % N9 756: {38.5055, 6.6096, 46.9057}, % C8 757: {33.3553, 5.0152, 46.4771}, % H2 758: {37.5730, 3.2804, 49.1507}, % H61 759: {35.9775, 2.5638, 49.1828}, % H62 760: {39.5461, 6.9184, 47.0041}} % H8 761: }. 762: 763: rA08() -> 764: { 765: {0.1084, -0.0895, -0.9901, % dgf_base_tfo 766: 0.9789, -0.1638, 0.1220, 767: -0.1731, -0.9824, 0.0698, 768: -2.9039, 47.2655, 33.0094}, 769: {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 770: 0.2952, -0.9481, -0.1180, 771: 0.5882, 0.2777, -0.7595, 772: -58.8919, -11.3095, 6.0866}, 773: {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 774: 0.9731, -0.0359, -0.2275, 775: -0.2290, -0.2532, -0.9399, 776: 3.5401, -29.7913, 52.2796}, 777: {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 778: -0.1183, 0.1805, -0.9764, 779: 0.4380, -0.8730, -0.2145, 780: 19.9023, 54.8054, 15.2799}, 781: {41.8210, 8.3880, 43.5890}, % P 782: {42.5400, 8.0450, 44.8330}, % O1P 783: {42.2470, 9.6920, 42.9910}, % O2P 784: {40.2550, 8.2030, 43.7340}, % O5' 785: {39.4850, 8.9301, 44.6977}, % C5' 786: {39.0638, 9.8199, 44.2296}, % H5' 787: {40.0757, 9.0713, 45.6029}, % H5'' 788: {38.3102, 8.0414, 45.0789}, % C4' 789: {37.7842, 8.4637, 45.9351}, % H4' 790: {37.4200, 7.9453, 43.9769}, % O4' 791: {37.2249, 6.5609, 43.6273}, % C1' 792: {36.3360, 6.2168, 44.1561}, % H1' 793: {38.4347, 5.8414, 44.1590}, % C2' 794: {39.2688, 5.9974, 43.4749}, % H2'' 795: {38.2344, 4.4907, 44.4348}, % O2' 796: {37.6374, 4.0386, 43.8341}, % H2' 797: {38.6926, 6.6079, 45.4637}, % C3' 798: {39.7585, 6.5640, 45.6877}, % H3' 799: {37.8238, 6.0705, 46.4723}, % O3' 800: {33.9162, 6.2598, 39.7758}, % N1 801: {34.6709, 6.5759, 42.0215}, % N3 802: {33.7257, 6.5186, 41.0858}, % C2 803: {35.8935, 6.3324, 41.5018}, % C4 804: {36.2105, 6.0601, 40.1932}, % C5 805: {35.1538, 6.0151, 39.2537}, % C6 806: a, { 807: {35.3088, 5.7642, 37.9649}, % N6 808: {37.5818, 5.8677, 40.0507}, % N7 809: {37.0932, 6.3197, 42.1810}, % N9 810: {38.0509, 6.0354, 41.2635}, % C8 811: {32.6830, 6.6898, 41.3532}, % H2 812: {36.2305, 5.5855, 37.5925}, % H61 813: {34.5056, 5.7512, 37.3528}, % H62 814: {39.1318, 5.8993, 41.2285}} % H8 815: }. 816: 817: rA09() -> 818: { 819: {0.8467, 0.4166, -0.3311, % dgf_base_tfo 820: -0.3962, 0.9089, 0.1303, 821: 0.3552, 0.0209, 0.9346, 822: -42.7319, -26.6223, -29.8163}, 823: {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 824: 0.2952, -0.9481, -0.1180, 825: 0.5882, 0.2777, -0.7595, 826: -58.8919, -11.3095, 6.0866}, 827: {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 828: 0.9731, -0.0359, -0.2275, 829: -0.2290, -0.2532, -0.9399, 830: 3.5401, -29.7913, 52.2796}, 831: {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 832: -0.1183, 0.1805, -0.9764, 833: 0.4380, -0.8730, -0.2145, 834: 19.9023, 54.8054, 15.2799}, 835: {41.8210, 8.3880, 43.5890}, % P 836: {42.5400, 8.0450, 44.8330}, % O1P 837: {42.2470, 9.6920, 42.9910}, % O2P 838: {40.2550, 8.2030, 43.7340}, % O5' 839: {39.3505, 8.4697, 42.6565}, % C5' 840: {39.1377, 7.5433, 42.1230}, % H5' 841: {39.7203, 9.3119, 42.0717}, % H5'' 842: {38.0405, 8.9195, 43.2869}, % C4' 843: {37.6479, 8.1347, 43.9335}, % H4' 844: {38.2691, 10.0933, 44.0524}, % O4' 845: {37.3999, 11.1488, 43.5973}, % C1' 846: {36.5061, 11.1221, 44.2206}, % H1' 847: {37.0364, 10.7838, 42.1836}, % C2' 848: {37.8636, 11.0489, 41.5252}, % H2'' 849: {35.8275, 11.3133, 41.7379}, % O2' 850: {35.6214, 12.1896, 42.0714}, % H2' 851: {36.9316, 9.2556, 42.2837}, % C3' 852: {37.1778, 8.8260, 41.3127}, % H3' 853: {35.6285, 8.9334, 42.7926}, % O3' 854: {38.1482, 15.2833, 46.4641}, % N1 855: {37.3641, 13.0968, 45.9007}, % N3 856: {37.5032, 14.1288, 46.7300}, % C2 857: {37.9570, 13.3377, 44.7113}, % C4 858: {38.6397, 14.4660, 44.3267}, % C5 859: {38.7473, 15.5229, 45.2609}, % C6 860: a, { 861: {39.3720, 16.6649, 45.0297}, % N6 862: {39.1079, 14.3351, 43.0223}, % N7 863: {38.0132, 12.4868, 43.6280}, % N9 864: {38.7058, 13.1402, 42.6620}, % C8 865: {37.0731, 14.0857, 47.7306}, % H2 866: {39.8113, 16.8281, 44.1350}, % H61 867: {39.4100, 17.3741, 45.7478}, % H62 868: {39.0412, 12.9660, 41.6397}} % H8 869: }. 870: 871: rA10() -> 872: { 873: {0.7063, 0.6317, -0.3196, % dgf_base_tfo 874: -0.0403, -0.4149, -0.9090, 875: -0.7068, 0.6549, -0.2676, 876: 6.4402, -52.1496, 30.8246}, 877: {0.7529, 0.1548, 0.6397, % p_o3'_275_tfo 878: 0.2952, -0.9481, -0.1180, 879: 0.5882, 0.2777, -0.7595, 880: -58.8919, -11.3095, 6.0866}, 881: {-0.0239, 0.9667, -0.2546, % p_o3'_180_tfo 882: 0.9731, -0.0359, -0.2275, 883: -0.2290, -0.2532, -0.9399, 884: 3.5401, -29.7913, 52.2796}, 885: {-0.8912, -0.4531, 0.0242, % p_o3'_60_tfo 886: -0.1183, 0.1805, -0.9764, 887: 0.4380, -0.8730, -0.2145, 888: 19.9023, 54.8054, 15.2799}, 889: {41.8210, 8.3880, 43.5890}, % P 890: {42.5400, 8.0450, 44.8330}, % O1P 891: {42.2470, 9.6920, 42.9910}, % O2P 892: {40.2550, 8.2030, 43.7340}, % O5' 893: {39.4850, 8.9301, 44.6977}, % C5' 894: {39.0638, 9.8199, 44.2296}, % H5' 895: {40.0757, 9.0713, 45.6029}, % H5'' 896: {38.3102, 8.0414, 45.0789}, % C4' 897: {37.7099, 7.8166, 44.1973}, % H4' 898: {38.8012, 6.8321, 45.6380}, % O4' 899: {38.2431, 6.6413, 46.9529}, % C1' 900: {37.3505, 6.0262, 46.8385}, % H1' 901: {37.8484, 8.0156, 47.4214}, % C2' 902: {38.7381, 8.5406, 47.7690}, % H2'' 903: {36.8286, 8.0368, 48.3701}, % O2' 904: {36.8392, 7.3063, 48.9929}, % H2' 905: {37.3576, 8.6512, 46.1132}, % C3' 906: {37.5207, 9.7275, 46.1671}, % H3' 907: {35.9985, 8.2392, 45.9032}, % O3' 908: {39.9117, 2.2278, 48.8527}, % N1 909: {38.6207, 3.6941, 47.4757}, % N3 910: {38.9872, 2.4888, 47.9057}, % C2 911: {39.2961, 4.6720, 48.1174}, % C4 912: {40.2546, 4.5307, 49.0912}, % C5 913: {40.5932, 3.2189, 49.4985}, % C6 914: a, { 915: {41.4938, 2.9317, 50.4229}, % N6 916: {40.7195, 5.7755, 49.5060}, % N7 917: {39.1730, 6.0305, 47.9170}, % N9 918: {40.0413, 6.6250, 48.7728}, % C8 919: {38.5257, 1.5960, 47.4838}, % H2 920: {41.9907, 3.6753, 50.8921}, % H61 921: {41.6848, 1.9687, 50.6599}, % H62 922: {40.3571, 7.6321, 49.0452}} % H8 923: }. 924: 925: rAs() -> [rA01(),rA02(),rA03(),rA04(),rA05(),rA06(),rA07(), 926: rA08(),rA09(),rA10()]. 927: 928: rC() -> 929: { 930: {-0.0359, -0.8071, 0.5894, % dgf_base_tfo 931: -0.2669, 0.5761, 0.7726, 932: -0.9631, -0.1296, -0.2361, 933: 0.1584, 8.3434, 0.5434}, 934: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 935: 0.0649, 0.4366, -0.8973, 936: 0.5521, -0.7648, -0.3322, 937: 1.6833, 6.8060, -7.0011}, 938: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 939: -0.4628, -0.6450, -0.6082, 940: 0.8168, -0.0436, -0.5753, 941: -6.8179, -3.9778, -5.9887}, 942: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 943: 0.8103, -0.5790, 0.0906, 944: -0.0255, -0.1894, -0.9816, 945: 6.1203, -7.1051, 3.1984}, 946: {2.6760, -8.4960, 3.2880}, % P 947: {1.4950, -7.6230, 3.4770}, % O1P 948: {2.9490, -9.4640, 4.3740}, % O2P 949: {3.9730, -7.5950, 3.0340}, % O5' 950: {5.2430, -8.2420, 2.8260}, % C5' 951: {5.1974, -8.8497, 1.9223}, % H5' 952: {5.5548, -8.7348, 3.7469}, % H5'' 953: {6.3140, -7.2060, 2.5510}, % C4' 954: {7.2954, -7.6762, 2.4898}, % H4' 955: {6.0140, -6.5420, 1.2890}, % O4' 956: {6.4190, -5.1840, 1.3620}, % C1' 957: {7.1608, -5.0495, 0.5747}, % H1' 958: {7.0760, -4.9560, 2.7270}, % C2' 959: {6.7770, -3.9803, 3.1099}, % H2'' 960: {8.4500, -5.1930, 2.5810}, % O2' 961: {8.8309, -4.8755, 1.7590}, % H2' 962: {6.4060, -6.0590, 3.5580}, % C3' 963: {5.4021, -5.7313, 3.8281}, % H3' 964: {7.1570, -6.4240, 4.7070}, % O3' 965: {5.2170, -4.3260, 1.1690}, % N1 966: {4.2960, -2.2560, 0.6290}, % N3 967: {5.4330, -3.0200, 0.7990}, % C2 968: {2.9930, -2.6780, 0.7940}, % C4 969: {2.8670, -4.0630, 1.1830}, % C5 970: {3.9570, -4.8300, 1.3550}, % C6 971: c, { 972: {2.0187, -1.8047, 0.5874}, % N4 973: {6.5470, -2.5560, 0.6290}, % O2 974: {1.0684, -2.1236, 0.7109}, % H41 975: {2.2344, -0.8560, 0.3162}, % H42 976: {1.8797, -4.4972, 1.3404}, % H5 977: {3.8479, -5.8742, 1.6480}} % H6 978: }. 979: 980: rC01() -> 981: { 982: {-0.0137, -0.8012, 0.5983, % dgf_base_tfo 983: -0.2523, 0.5817, 0.7733, 984: -0.9675, -0.1404, -0.2101, 985: 0.2031, 8.3874, 0.4228}, 986: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 987: 0.0649, 0.4366, -0.8973, 988: 0.5521, -0.7648, -0.3322, 989: 1.6833, 6.8060, -7.0011}, 990: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 991: -0.4628, -0.6450, -0.6082, 992: 0.8168, -0.0436, -0.5753, 993: -6.8179, -3.9778, -5.9887}, 994: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 995: 0.8103, -0.5790, 0.0906, 996: -0.0255, -0.1894, -0.9816, 997: 6.1203, -7.1051, 3.1984}, 998: {2.6760, -8.4960, 3.2880}, % P 999: {1.4950, -7.6230, 3.4770}, % O1P 1000: {2.9490, -9.4640, 4.3740}, % O2P 1001: {3.9730, -7.5950, 3.0340}, % O5' 1002: {5.2416, -8.2422, 2.8181}, % C5' 1003: {5.2050, -8.8128, 1.8901}, % H5' 1004: {5.5368, -8.7738, 3.7227}, % H5'' 1005: {6.3232, -7.2037, 2.6002}, % C4' 1006: {7.3048, -7.6757, 2.5577}, % H4' 1007: {6.0635, -6.5092, 1.3456}, % O4' 1008: {6.4697, -5.1547, 1.4629}, % C1' 1009: {7.2354, -5.0043, 0.7018}, % H1' 1010: {7.0856, -4.9610, 2.8521}, % C2' 1011: {6.7777, -3.9935, 3.2487}, % H2'' 1012: {8.4627, -5.1992, 2.7423}, % O2' 1013: {8.8693, -4.8638, 1.9399}, % H2' 1014: {6.3877, -6.0809, 3.6362}, % C3' 1015: {5.3770, -5.7562, 3.8834}, % H3' 1016: {7.1024, -6.4754, 4.7985}, % O3' 1017: {5.2764, -4.2883, 1.2538}, % N1 1018: {4.3777, -2.2062, 0.7229}, % N3 1019: {5.5069, -2.9779, 0.9088}, % C2 1020: {3.0693, -2.6246, 0.8500}, % C4 1021: {2.9279, -4.0146, 1.2149}, % C5 1022: {4.0101, -4.7892, 1.4017}, % C6 1023: c, { 1024: {2.1040, -1.7437, 0.6331}, % N4 1025: {6.6267, -2.5166, 0.7728}, % O2 1026: {1.1496, -2.0600, 0.7287}, % H41 1027: {2.3303, -0.7921, 0.3815}, % H42 1028: {1.9353, -4.4465, 1.3419}, % H5 1029: {3.8895, -5.8371, 1.6762}} % H6 1030: }. 1031: 1032: rC02() -> 1033: { 1034: {0.5141, 0.0246, 0.8574, % dgf_base_tfo 1035: -0.5547, -0.7529, 0.3542, 1036: 0.6542, -0.6577, -0.3734, 1037: -9.1111, -3.4598, -3.2939}, 1038: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1039: 0.0649, 0.4366, -0.8973, 1040: 0.5521, -0.7648, -0.3322, 1041: 1.6833, 6.8060, -7.0011}, 1042: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1043: -0.4628, -0.6450, -0.6082, 1044: 0.8168, -0.0436, -0.5753, 1045: -6.8179, -3.9778, -5.9887}, 1046: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1047: 0.8103, -0.5790, 0.0906, 1048: -0.0255, -0.1894, -0.9816, 1049: 6.1203, -7.1051, 3.1984}, 1050: {2.6760, -8.4960, 3.2880}, % P 1051: {1.4950, -7.6230, 3.4770}, % O1P 1052: {2.9490, -9.4640, 4.3740}, % O2P 1053: {3.9730, -7.5950, 3.0340}, % O5' 1054: {4.3825, -6.6585, 4.0489}, % C5' 1055: {4.6841, -7.2019, 4.9443}, % H5' 1056: {3.6189, -5.8889, 4.1625}, % H5'' 1057: {5.6255, -5.9175, 3.5998}, % C4' 1058: {5.8732, -5.1228, 4.3034}, % H4' 1059: {6.7337, -6.8605, 3.5222}, % O4' 1060: {7.5932, -6.4923, 2.4548}, % C1' 1061: {8.5661, -6.2983, 2.9064}, % H1' 1062: {7.0527, -5.2012, 1.8322}, % C2' 1063: {7.1627, -5.2525, 0.7490}, % H2'' 1064: {7.6666, -4.1249, 2.4880}, % O2' 1065: {8.5944, -4.2543, 2.6981}, % H2' 1066: {5.5661, -5.3029, 2.2009}, % C3' 1067: {5.0841, -6.0018, 1.5172}, % H3' 1068: {4.9062, -4.0452, 2.2042}, % O3' 1069: {7.6298, -7.6136, 1.4752}, % N1 1070: {8.6945, -8.7046, -0.2857}, % N3 1071: {8.6943, -7.6514, 0.6066}, % C2 1072: {7.7426, -9.6987, -0.3801}, % C4 1073: {6.6642, -9.5742, 0.5722}, % C5 1074: {6.6391, -8.5592, 1.4526}, % C6 1075: c, { 1076: {7.9033, -10.6371, -1.3010}, % N4 1077: {9.5840, -6.8186, 0.6136}, % O2 1078: {7.2009, -11.3604, -1.3619}, % H41 1079: {8.7058, -10.6168, -1.9140}, % H42 1080: {5.8585, -10.3083, 0.5822}, % H5 1081: {5.8197, -8.4773, 2.1667}} % H6 1082: }. 1083: 1084: rC03() -> 1085: { 1086: {-0.4993, 0.0476, 0.8651, % dgf_base_tfo 1087: 0.8078, -0.3353, 0.4847, 1088: 0.3132, 0.9409, 0.1290, 1089: 6.2989, -5.2303, -3.8577}, 1090: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1091: 0.0649, 0.4366, -0.8973, 1092: 0.5521, -0.7648, -0.3322, 1093: 1.6833, 6.8060, -7.0011}, 1094: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1095: -0.4628, -0.6450, -0.6082, 1096: 0.8168, -0.0436, -0.5753, 1097: -6.8179, -3.9778, -5.9887}, 1098: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1099: 0.8103, -0.5790, 0.0906, 1100: -0.0255, -0.1894, -0.9816, 1101: 6.1203, -7.1051, 3.1984}, 1102: {2.6760, -8.4960, 3.2880}, % P 1103: {1.4950, -7.6230, 3.4770}, % O1P 1104: {2.9490, -9.4640, 4.3740}, % O2P 1105: {3.9730, -7.5950, 3.0340}, % O5' 1106: {3.9938, -6.7042, 1.9023}, % C5' 1107: {3.2332, -5.9343, 2.0319}, % H5' 1108: {3.9666, -7.2863, 0.9812}, % H5'' 1109: {5.3098, -5.9546, 1.8564}, % C4' 1110: {5.3863, -5.3702, 0.9395}, % H4' 1111: {5.3851, -5.0642, 3.0076}, % O4' 1112: {6.7315, -4.9724, 3.4462}, % C1' 1113: {7.0033, -3.9202, 3.3619}, % H1' 1114: {7.5997, -5.8018, 2.4948}, % C2' 1115: {8.3627, -6.3254, 3.0707}, % H2'' 1116: {8.0410, -4.9501, 1.4724}, % O2' 1117: {8.2781, -4.0644, 1.7570}, % H2' 1118: {6.5701, -6.8129, 1.9714}, % C3' 1119: {6.4186, -7.5809, 2.7299}, % H3' 1120: {6.9357, -7.3841, 0.7235}, % O3' 1121: {6.8024, -5.4718, 4.8475}, % N1 1122: {7.9218, -5.5700, 6.8877}, % N3 1123: {7.8908, -5.0886, 5.5944}, % C2 1124: {6.9789, -6.3827, 7.4823}, % C4 1125: {5.8742, -6.7319, 6.6202}, % C5 1126: {5.8182, -6.2769, 5.3570}, % C6 1127: c, { 1128: {7.1702, -6.7511, 8.7402}, % N4 1129: {8.7747, -4.3728, 5.1568}, % O2 1130: {6.4741, -7.3461, 9.1662}, % H41 1131: {7.9889, -6.4396, 9.2429}, % H42 1132: {5.0736, -7.3713, 6.9922}, % H5 1133: {4.9784, -6.5473, 4.7170}} % H6 1134: }. 1135: 1136: rC04() -> 1137: { 1138: {-0.5669, -0.8012, 0.1918, % dgf_base_tfo 1139: -0.8129, 0.5817, 0.0273, 1140: -0.1334, -0.1404, -0.9811, 1141: -0.3279, 8.3874, 0.3355}, 1142: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1143: 0.0649, 0.4366, -0.8973, 1144: 0.5521, -0.7648, -0.3322, 1145: 1.6833, 6.8060, -7.0011}, 1146: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1147: -0.4628, -0.6450, -0.6082, 1148: 0.8168, -0.0436, -0.5753, 1149: -6.8179, -3.9778, -5.9887}, 1150: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1151: 0.8103, -0.5790, 0.0906, 1152: -0.0255, -0.1894, -0.9816, 1153: 6.1203, -7.1051, 3.1984}, 1154: {2.6760, -8.4960, 3.2880}, % P 1155: {1.4950, -7.6230, 3.4770}, % O1P 1156: {2.9490, -9.4640, 4.3740}, % O2P 1157: {3.9730, -7.5950, 3.0340}, % O5' 1158: {5.2416, -8.2422, 2.8181}, % C5' 1159: {5.2050, -8.8128, 1.8901}, % H5' 1160: {5.5368, -8.7738, 3.7227}, % H5'' 1161: {6.3232, -7.2037, 2.6002}, % C4' 1162: {7.3048, -7.6757, 2.5577}, % H4' 1163: {6.0635, -6.5092, 1.3456}, % O4' 1164: {6.4697, -5.1547, 1.4629}, % C1' 1165: {7.2354, -5.0043, 0.7018}, % H1' 1166: {7.0856, -4.9610, 2.8521}, % C2' 1167: {6.7777, -3.9935, 3.2487}, % H2'' 1168: {8.4627, -5.1992, 2.7423}, % O2' 1169: {8.8693, -4.8638, 1.9399}, % H2' 1170: {6.3877, -6.0809, 3.6362}, % C3' 1171: {5.3770, -5.7562, 3.8834}, % H3' 1172: {7.1024, -6.4754, 4.7985}, % O3' 1173: {5.2764, -4.2883, 1.2538}, % N1 1174: {3.8961, -3.0896, -0.1893}, % N3 1175: {5.0095, -3.8907, -0.0346}, % C2 1176: {3.0480, -2.6632, 0.8116}, % C4 1177: {3.4093, -3.1310, 2.1292}, % C5 1178: {4.4878, -3.9124, 2.3088}, % C6 1179: c, { 1180: {2.0216, -1.8941, 0.4804}, % N4 1181: {5.7005, -4.2164, -0.9842}, % O2 1182: {1.4067, -1.5873, 1.2205}, % H41 1183: {1.8721, -1.6319, -0.4835}, % H42 1184: {2.8048, -2.8507, 2.9918}, % H5 1185: {4.7491, -4.2593, 3.3085}} % H6 1186: }. 1187: 1188: rC05() -> 1189: { 1190: {-0.6298, 0.0246, 0.7763, % dgf_base_tfo 1191: -0.5226, -0.7529, -0.4001, 1192: 0.5746, -0.6577, 0.4870, 1193: -0.0208, -3.4598, -9.6882}, 1194: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1195: 0.0649, 0.4366, -0.8973, 1196: 0.5521, -0.7648, -0.3322, 1197: 1.6833, 6.8060, -7.0011}, 1198: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1199: -0.4628, -0.6450, -0.6082, 1200: 0.8168, -0.0436, -0.5753, 1201: -6.8179, -3.9778, -5.9887}, 1202: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1203: 0.8103, -0.5790, 0.0906, 1204: -0.0255, -0.1894, -0.9816, 1205: 6.1203, -7.1051, 3.1984}, 1206: {2.6760, -8.4960, 3.2880}, % P 1207: {1.4950, -7.6230, 3.4770}, % O1P 1208: {2.9490, -9.4640, 4.3740}, % O2P 1209: {3.9730, -7.5950, 3.0340}, % O5' 1210: {4.3825, -6.6585, 4.0489}, % C5' 1211: {4.6841, -7.2019, 4.9443}, % H5' 1212: {3.6189, -5.8889, 4.1625}, % H5'' 1213: {5.6255, -5.9175, 3.5998}, % C4' 1214: {5.8732, -5.1228, 4.3034}, % H4' 1215: {6.7337, -6.8605, 3.5222}, % O4' 1216: {7.5932, -6.4923, 2.4548}, % C1' 1217: {8.5661, -6.2983, 2.9064}, % H1' 1218: {7.0527, -5.2012, 1.8322}, % C2' 1219: {7.1627, -5.2525, 0.7490}, % H2'' 1220: {7.6666, -4.1249, 2.4880}, % O2' 1221: {8.5944, -4.2543, 2.6981}, % H2' 1222: {5.5661, -5.3029, 2.2009}, % C3' 1223: {5.0841, -6.0018, 1.5172}, % H3' 1224: {4.9062, -4.0452, 2.2042}, % O3' 1225: {7.6298, -7.6136, 1.4752}, % N1 1226: {8.5977, -9.5977, 0.7329}, % N3 1227: {8.5951, -8.5745, 1.6594}, % C2 1228: {7.7372, -9.7371, -0.3364}, % C4 1229: {6.7596, -8.6801, -0.4476}, % C5 1230: {6.7338, -7.6721, 0.4408}, % C6 1231: c, { 1232: {7.8849, -10.7881, -1.1289}, % N4 1233: {9.3993, -8.5377, 2.5743}, % O2 1234: {7.2499, -10.8809, -1.9088}, % H41 1235: {8.6122, -11.4649, -0.9468}, % H42 1236: {6.0317, -8.6941, -1.2588}, % H5 1237: {5.9901, -6.8809, 0.3459}} % H6 1238: }. 1239: 1240: rC06() -> 1241: { 1242: {-0.9837, 0.0476, -0.1733, % dgf_base_tfo 1243: -0.1792, -0.3353, 0.9249, 1244: -0.0141, 0.9409, 0.3384, 1245: 5.7793, -5.2303, 4.5997}, 1246: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 1247: 0.0649, 0.4366, -0.8973, 1248: 0.5521, -0.7648, -0.3322, 1249: 1.6833, 6.8060, -7.0011}, 1250: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 1251: -0.4628, -0.6450, -0.6082, 1252: 0.8168, -0.0436, -0.5753, 1253: -6.8179, -3.9778, -5.9887}, 1254: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 1255: 0.8103, -0.5790, 0.0906, 1256: -0.0255, -0.1894, -0.9816, 1257: 6.1203, -7.1051, 3.1984}, 1258: {2.6760, -8.4960, 3.2880}, % P 1259: {1.4950, -7.6230, 3.4770}, % O1P 1260: {2.9490, -9.4640, 4.3740}, % O2P 1261: {3.9730, -7.5950, 3.0340}, % O5' 1262: {3.9938, -6.7042, 1.9023}, % C5' 1263: {3.2332, -5.9343, 2.0319}, % H5' 1264: {3.9666, -7.2863, 0.9812}, % H5'' 1265: {5.3098, -5.9546, 1.8564}, % C4' 1266: {5.3863, -5.3702, 0.9395}, % H4' 1267: {5.3851, -5.0642, 3.0076}, % O4' 1268: {6.7315, -4.9724, 3.4462}, % C1' 1269: {7.0033, -3.9202, 3.3619}, % H1' 1270: {7.5997, -5.8018, 2.4948}, % C2' 1271: {8.3627, -6.3254, 3.0707}, % H2'' 1272: {8.0410, -4.9501, 1.4724}, % O2' 1273: {8.2781, -4.0644, 1.7570}, % H2' 1274: {6.5701, -6.8129, 1.9714}, % C3' 1275: {6.4186, -7.5809, 2.7299}, % H3' 1276: {6.9357, -7.3841, 0.7235}, % O3' 1277: {6.8024, -5.4718, 4.8475}, % N1 1278: {6.6920, -5.0495, 7.1354}, % N3 1279: {6.6201, -4.5500, 5.8506}, % C2 1280: {6.9254, -6.3614, 7.4926}, % C4 1281: {7.1046, -7.2543, 6.3718}, % C5 1282: {7.0391, -6.7951, 5.1106}, % C6 1283: c, { 1284: {6.9614, -6.6648, 8.7815}, % N4 1285: {6.4083, -3.3696, 5.6340}, % O2 1286: {7.1329, -7.6280, 9.0324}, % H41 1287: {6.8204, -5.9469, 9.4777}, % H42 1288: {7.2954, -8.3135, 6.5440}, % H5 1289: {7.1753, -7.4798, 4.2735}} % H6 1290: }. 1291: 1292: rC07() -> 1293: { 1294: {0.0033, 0.2720, -0.9623, % dgf_base_tfo 1295: 0.3013, -0.9179, -0.2584, 1296: -0.9535, -0.2891, -0.0850, 1297: 43.0403, 13.7233, 34.5710}, 1298: {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1299: 0.0302, -0.7316, 0.6811, 1300: 0.3938, -0.6176, -0.6808, 1301: -48.4330, 26.3254, 13.6383}, 1302: {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1303: 0.7581, 0.4893, 0.4311, 1304: 0.6345, -0.4010, -0.6607, 1305: -31.9784, -13.4285, 44.9650}, 1306: {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1307: -0.6890, 0.5694, -0.4484, 1308: 0.3694, -0.2564, -0.8932, 1309: 12.1105, 30.8774, 46.0946}, 1310: {33.3400, 11.0980, 46.1750}, % P 1311: {34.5130, 10.2320, 46.4660}, % O1P 1312: {33.4130, 12.3960, 46.9340}, % O2P 1313: {31.9810, 10.3390, 46.4820}, % O5' 1314: {30.8152, 11.1619, 46.2003}, % C5' 1315: {30.4519, 10.9454, 45.1957}, % H5' 1316: {31.0379, 12.2016, 46.4400}, % H5'' 1317: {29.7081, 10.7448, 47.1428}, % C4' 1318: {28.8710, 11.4416, 47.0982}, % H4' 1319: {29.2550, 9.4394, 46.8162}, % O4' 1320: {29.3907, 8.5625, 47.9460}, % C1' 1321: {28.4416, 8.5669, 48.4819}, % H1' 1322: {30.4468, 9.2031, 48.7952}, % C2' 1323: {31.4222, 8.9651, 48.3709}, % H2'' 1324: {30.3701, 8.9157, 50.1624}, % O2' 1325: {30.0652, 8.0304, 50.3740}, % H2' 1326: {30.1622, 10.6879, 48.6120}, % C3' 1327: {31.0952, 11.2399, 48.7254}, % H3' 1328: {29.1076, 11.1535, 49.4702}, % O3' 1329: {29.7883, 7.2209, 47.5235}, % N1 1330: {29.1825, 5.0438, 46.8275}, % N3 1331: {28.8008, 6.2912, 47.2263}, % C2 1332: {30.4888, 4.6890, 46.7186}, % C4 1333: {31.5034, 5.6405, 47.0249}, % C5 1334: {31.1091, 6.8691, 47.4156}, % C6 1335: c, { 1336: {30.8109, 3.4584, 46.3336}, % N4 1337: {27.6171, 6.5989, 47.3189}, % O2 1338: {31.7923, 3.2301, 46.2638}, % H41 1339: {30.0880, 2.7857, 46.1215}, % H42 1340: {32.5542, 5.3634, 46.9395}, % H5 1341: {31.8523, 7.6279, 47.6603}} % H6 1342: }. 1343: 1344: rC08() -> 1345: { 1346: {0.0797, -0.6026, -0.7941, % dgf_base_tfo 1347: 0.7939, 0.5201, -0.3150, 1348: 0.6028, -0.6054, 0.5198, 1349: -36.8341, 41.5293, 1.6628}, 1350: {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1351: 0.0302, -0.7316, 0.6811, 1352: 0.3938, -0.6176, -0.6808, 1353: -48.4330, 26.3254, 13.6383}, 1354: {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1355: 0.7581, 0.4893, 0.4311, 1356: 0.6345, -0.4010, -0.6607, 1357: -31.9784, -13.4285, 44.9650}, 1358: {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1359: -0.6890, 0.5694, -0.4484, 1360: 0.3694, -0.2564, -0.8932, 1361: 12.1105, 30.8774, 46.0946}, 1362: {33.3400, 11.0980, 46.1750}, % P 1363: {34.5130, 10.2320, 46.4660}, % O1P 1364: {33.4130, 12.3960, 46.9340}, % O2P 1365: {31.9810, 10.3390, 46.4820}, % O5' 1366: {31.8779, 9.9369, 47.8760}, % C5' 1367: {31.3239, 10.6931, 48.4322}, % H5' 1368: {32.8647, 9.6624, 48.2489}, % H5'' 1369: {31.0429, 8.6773, 47.9401}, % C4' 1370: {31.0779, 8.2331, 48.9349}, % H4' 1371: {29.6956, 8.9669, 47.5983}, % O4' 1372: {29.2784, 8.1700, 46.4782}, % C1' 1373: {28.8006, 7.2731, 46.8722}, % H1' 1374: {30.5544, 7.7940, 45.7875}, % C2' 1375: {30.8837, 8.6410, 45.1856}, % H2'' 1376: {30.5100, 6.6007, 45.0582}, % O2' 1377: {29.6694, 6.4168, 44.6326}, % H2' 1378: {31.5146, 7.5954, 46.9527}, % C3' 1379: {32.5255, 7.8261, 46.6166}, % H3' 1380: {31.3876, 6.2951, 47.5516}, % O3' 1381: {28.3976, 8.9302, 45.5933}, % N1 1382: {26.2155, 9.6135, 44.9910}, % N3 1383: {27.0281, 8.8961, 45.8192}, % C2 1384: {26.7044, 10.3489, 43.9595}, % C4 1385: {28.1088, 10.3837, 43.7247}, % C5 1386: {28.8978, 9.6708, 44.5535}, % C6 1387: c, { 1388: {25.8715, 11.0249, 43.1749}, % N4 1389: {26.5733, 8.2371, 46.7484}, % O2 1390: {26.2707, 11.5609, 42.4177}, % H41 1391: {24.8760, 10.9939, 43.3427}, % H42 1392: {28.5089, 10.9722, 42.8990}, % H5 1393: {29.9782, 9.6687, 44.4097}} % H6 1394: }. 1395: 1396: rC09() -> 1397: { 1398: {0.8727, 0.4760, -0.1091, % dgf_base_tfo 1399: -0.4188, 0.6148, -0.6682, 1400: -0.2510, 0.6289, 0.7359, 1401: -8.1687, -52.0761, -25.0726}, 1402: {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1403: 0.0302, -0.7316, 0.6811, 1404: 0.3938, -0.6176, -0.6808, 1405: -48.4330, 26.3254, 13.6383}, 1406: {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1407: 0.7581, 0.4893, 0.4311, 1408: 0.6345, -0.4010, -0.6607, 1409: -31.9784, -13.4285, 44.9650}, 1410: {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1411: -0.6890, 0.5694, -0.4484, 1412: 0.3694, -0.2564, -0.8932, 1413: 12.1105, 30.8774, 46.0946}, 1414: {33.3400, 11.0980, 46.1750}, % P 1415: {34.5130, 10.2320, 46.4660}, % O1P 1416: {33.4130, 12.3960, 46.9340}, % O2P 1417: {31.9810, 10.3390, 46.4820}, % O5' 1418: {30.8152, 11.1619, 46.2003}, % C5' 1419: {30.4519, 10.9454, 45.1957}, % H5' 1420: {31.0379, 12.2016, 46.4400}, % H5'' 1421: {29.7081, 10.7448, 47.1428}, % C4' 1422: {29.4506, 9.6945, 47.0059}, % H4' 1423: {30.1045, 10.9634, 48.4885}, % O4' 1424: {29.1794, 11.8418, 49.1490}, % C1' 1425: {28.4388, 11.2210, 49.6533}, % H1' 1426: {28.5211, 12.6008, 48.0367}, % C2' 1427: {29.1947, 13.3949, 47.7147}, % H2'' 1428: {27.2316, 13.0683, 48.3134}, % O2' 1429: {27.0851, 13.3391, 49.2227}, % H2' 1430: {28.4131, 11.5507, 46.9391}, % C3' 1431: {28.4451, 12.0512, 45.9713}, % H3' 1432: {27.2707, 10.6955, 47.1097}, % O3' 1433: {29.8751, 12.7405, 50.0682}, % N1 1434: {30.7172, 13.1841, 52.2328}, % N3 1435: {30.0617, 12.3404, 51.3847}, % C2 1436: {31.1834, 14.3941, 51.8297}, % C4 1437: {30.9913, 14.8074, 50.4803}, % C5 1438: {30.3434, 13.9610, 49.6548}, % C6 1439: c, { 1440: {31.8090, 15.1847, 52.6957}, % N4 1441: {29.6470, 11.2494, 51.7616}, % O2 1442: {32.1422, 16.0774, 52.3606}, % H41 1443: {31.9392, 14.8893, 53.6527}, % H42 1444: {31.3632, 15.7771, 50.1491}, % H5 1445: {30.1742, 14.2374, 48.6141}} % H6 1446: }. 1447: 1448: rC10() -> 1449: { 1450: {0.1549, 0.8710, -0.4663, % dgf_base_tfo 1451: 0.6768, -0.4374, -0.5921, 1452: -0.7197, -0.2239, -0.6572, 1453: 25.2447, -14.1920, 50.3201}, 1454: {0.9187, 0.2887, 0.2694, % p_o3'_275_tfo 1455: 0.0302, -0.7316, 0.6811, 1456: 0.3938, -0.6176, -0.6808, 1457: -48.4330, 26.3254, 13.6383}, 1458: {-0.1504, 0.7744, -0.6145, % p_o3'_180_tfo 1459: 0.7581, 0.4893, 0.4311, 1460: 0.6345, -0.4010, -0.6607, 1461: -31.9784, -13.4285, 44.9650}, 1462: {-0.6236, -0.7810, -0.0337, % p_o3'_60_tfo 1463: -0.6890, 0.5694, -0.4484, 1464: 0.3694, -0.2564, -0.8932, 1465: 12.1105, 30.8774, 46.0946}, 1466: {33.3400, 11.0980, 46.1750}, % P 1467: {34.5130, 10.2320, 46.4660}, % O1P 1468: {33.4130, 12.3960, 46.9340}, % O2P 1469: {31.9810, 10.3390, 46.4820}, % O5' 1470: {31.8779, 9.9369, 47.8760}, % C5' 1471: {31.3239, 10.6931, 48.4322}, % H5' 1472: {32.8647, 9.6624, 48.2489}, % H5'' 1473: {31.0429, 8.6773, 47.9401}, % C4' 1474: {30.0440, 8.8473, 47.5383}, % H4' 1475: {31.6749, 7.6351, 47.2119}, % O4' 1476: {31.9159, 6.5022, 48.0616}, % C1' 1477: {31.0691, 5.8243, 47.9544}, % H1' 1478: {31.9300, 7.0685, 49.4493}, % C2' 1479: {32.9024, 7.5288, 49.6245}, % H2'' 1480: {31.5672, 6.1750, 50.4632}, % O2' 1481: {31.8416, 5.2663, 50.3200}, % H2' 1482: {30.8618, 8.1514, 49.3749}, % C3' 1483: {31.1122, 8.9396, 50.0850}, % H3' 1484: {29.5351, 7.6245, 49.5409}, % O3' 1485: {33.1890, 5.8629, 47.7343}, % N1 1486: {34.4004, 4.2636, 46.4828}, % N3 1487: {33.2062, 4.8497, 46.7851}, % C2 1488: {35.5600, 4.6374, 47.0822}, % C4 1489: {35.5444, 5.6751, 48.0577}, % C5 1490: {34.3565, 6.2450, 48.3432}, % C6 1491: c, { 1492: {36.6977, 4.0305, 46.7598}, % N4 1493: {32.1661, 4.5034, 46.2348}, % O2 1494: {37.5405, 4.3347, 47.2259}, % H41 1495: {36.7033, 3.2923, 46.0706}, % H42 1496: {36.4713, 5.9811, 48.5428}, % H5 1497: {34.2986, 7.0426, 49.0839}} % H6 1498: }. 1499: 1500: rCs() -> [rC01(),rC02(),rC03(),rC04(),rC05(),rC06(),rC07(), 1501: rC08(),rC09(),rC10()]. 1502: 1503: rG() -> 1504: { 1505: {-0.0018, -0.8207, 0.5714, % dgf_base_tfo 1506: 0.2679, -0.5509, -0.7904, 1507: 0.9634, 0.1517, 0.2209, 1508: 0.0073, 8.4030, 0.6232}, 1509: {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1510: -0.0433, -0.4257, 0.9038, 1511: -0.5788, 0.7480, 0.3246, 1512: 1.5227, 6.9114, -7.0765}, 1513: {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1514: 0.4552, 0.6637, 0.5935, 1515: -0.8042, 0.0203, 0.5941, 1516: -6.9472, -4.1186, -5.9108}, 1517: {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1518: -0.8247, 0.5587, -0.0878, 1519: 0.0426, 0.2162, 0.9754, 1520: 6.2694, -7.0540, 3.3316}, 1521: {2.8930, 8.5380, -3.3280}, % P 1522: {1.6980, 7.6960, -3.5570}, % O1P 1523: {3.2260, 9.5010, -4.4020}, % O2P 1524: {4.1590, 7.6040, -3.0340}, % O5' 1525: {5.4550, 8.2120, -2.8810}, % C5' 1526: {5.4546, 8.8508, -1.9978}, % H5' 1527: {5.7588, 8.6625, -3.8259}, % H5'' 1528: {6.4970, 7.1480, -2.5980}, % C4' 1529: {7.4896, 7.5919, -2.5214}, % H4' 1530: {6.1630, 6.4860, -1.3440}, % O4' 1531: {6.5400, 5.1200, -1.4190}, % C1' 1532: {7.2763, 4.9681, -0.6297}, % H1' 1533: {7.1940, 4.8830, -2.7770}, % C2' 1534: {6.8667, 3.9183, -3.1647}, % H2'' 1535: {8.5860, 5.0910, -2.6140}, % O2' 1536: {8.9510, 4.7626, -1.7890}, % H2' 1537: {6.5720, 6.0040, -3.6090}, % C3' 1538: {5.5636, 5.7066, -3.8966}, % H3' 1539: {7.3801, 6.3562, -4.7350}, % O3' 1540: {4.7150, 0.4910, -0.1360}, % N1 1541: {6.3490, 2.1730, -0.6020}, % N3 1542: {5.9530, 0.9650, -0.2670}, % C2 1543: {5.2900, 2.9790, -0.8260}, % C4 1544: {3.9720, 2.6390, -0.7330}, % C5 1545: {3.6770, 1.3160, -0.3660}, % C6 1546: g, { 1547: {6.8426, 0.0056, -0.0019}, % N2 1548: {3.1660, 3.7290, -1.0360}, % N7 1549: {5.3170, 4.2990, -1.1930}, % N9 1550: {4.0100, 4.6780, -1.2990}, % C8 1551: {2.4280, 0.8450, -0.2360}, % O6 1552: {4.6151, -0.4677, 0.1305}, % H1 1553: {6.6463, -0.9463, 0.2729}, % H21 1554: {7.8170, 0.2642, -0.0640}, % H22 1555: {3.4421, 5.5744, -1.5482}} % H8 1556: }. 1557: 1558: % rG01() -> 1559: % { 1560: % {-0.0043, -0.8175, 0.5759, % dgf_base_tfo 1561: % 0.2617, -0.5567, -0.7884, 1562: % 0.9651, 0.1473, 0.2164, 1563: % 0.0359, 8.3929, 0.5532}, 1564: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1565: % -0.0433, -0.4257, 0.9038, 1566: % -0.5788, 0.7480, 0.3246, 1567: % 1.5227, 6.9114, -7.0765}, 1568: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1569: % 0.4552, 0.6637, 0.5935, 1570: % -0.8042, 0.0203, 0.5941, 1571: % -6.9472, -4.1186, -5.9108}, 1572: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1573: % -0.8247, 0.5587, -0.0878, 1574: % 0.0426, 0.2162, 0.9754, 1575: % 6.2694, -7.0540, 3.3316}, 1576: % {2.8930, 8.5380, -3.3280}, % P 1577: % {1.6980, 7.6960, -3.5570}, % O1P 1578: % {3.2260, 9.5010, -4.4020}, % O2P 1579: % {4.1590, 7.6040, -3.0340}, % O5' 1580: % {5.4352, 8.2183, -2.7757}, % C5' 1581: % {5.3830, 8.7883, -1.8481}, % H5' 1582: % {5.7729, 8.7436, -3.6691}, % H5'' 1583: % {6.4830, 7.1518, -2.5252}, % C4' 1584: % {7.4749, 7.5972, -2.4482}, % H4' 1585: % {6.1626, 6.4620, -1.2827}, % O4' 1586: % {6.5431, 5.0992, -1.3905}, % C1' 1587: % {7.2871, 4.9328, -0.6114}, % H1' 1588: % {7.1852, 4.8935, -2.7592}, % C2' 1589: % {6.8573, 3.9363, -3.1645}, % H2'' 1590: % {8.5780, 5.1025, -2.6046}, % O2' 1591: % {8.9516, 4.7577, -1.7902}, % H2' 1592: % {6.5522, 6.0300, -3.5612}, % C3' 1593: % {5.5420, 5.7356, -3.8459}, % H3' 1594: % {7.3487, 6.4089, -4.6867}, % O3' 1595: % {4.7442, 0.4514, -0.1390}, % N1 1596: % {6.3687, 2.1459, -0.5926}, % N3 1597: % {5.9795, 0.9335, -0.2657}, % C2 1598: % {5.3052, 2.9471, -0.8125}, % C4 1599: % {3.9891, 2.5987, -0.7230}, % C5 1600: % {3.7016, 1.2717, -0.3647}, % C6 1601: % g, { 1602: % {6.8745, -0.0224, -0.0058}, % N2 1603: % {3.1770, 3.6859, -1.0198}, % N7 1604: % {5.3247, 4.2695, -1.1710}, % N9 1605: % {4.0156, 4.6415, -1.2759}, % C8 1606: % {2.4553, 0.7925, -0.2390}, % O6 1607: % {4.6497, -0.5095, 0.1212}, % H1 1608: % {6.6836, -0.9771, 0.2627}, % H21 1609: % {7.8474, 0.2424, -0.0653}, % H22 1610: % {3.4426, 5.5361, -1.5199}} % H8 1611: % }. 1612: 1613: % rG02() -> 1614: % { 1615: % {0.5566, 0.0449, 0.8296, % dgf_base_tfo 1616: % 0.5125, 0.7673, -0.3854, 1617: % -0.6538, 0.6397, 0.4041, 1618: % -9.1161, -3.7679, -2.9968}, 1619: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1620: % -0.0433, -0.4257, 0.9038, 1621: % -0.5788, 0.7480, 0.3246, 1622: % 1.5227, 6.9114, -7.0765}, 1623: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1624: % 0.4552, 0.6637, 0.5935, 1625: % -0.8042, 0.0203, 0.5941, 1626: % -6.9472, -4.1186, -5.9108}, 1627: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1628: % -0.8247, 0.5587, -0.0878, 1629: % 0.0426, 0.2162, 0.9754, 1630: % 6.2694, -7.0540, 3.3316}, 1631: % {2.8930, 8.5380, -3.3280}, % P 1632: % {1.6980, 7.6960, -3.5570}, % O1P 1633: % {3.2260, 9.5010, -4.4020}, % O2P 1634: % {4.1590, 7.6040, -3.0340}, % O5' 1635: % {4.5778, 6.6594, -4.0364}, % C5' 1636: % {4.9220, 7.1963, -4.9204}, % H5' 1637: % {3.7996, 5.9091, -4.1764}, % H5'' 1638: % {5.7873, 5.8869, -3.5482}, % C4' 1639: % {6.0405, 5.0875, -4.2446}, % H4' 1640: % {6.9135, 6.8036, -3.4310}, % O4' 1641: % {7.7293, 6.4084, -2.3392}, % C1' 1642: % {8.7078, 6.1815, -2.7624}, % H1' 1643: % {7.1305, 5.1418, -1.7347}, % C2' 1644: % {7.2040, 5.1982, -0.6486}, % H2'' 1645: % {7.7417, 4.0392, -2.3813}, % O2' 1646: % {8.6785, 4.1443, -2.5630}, % H2' 1647: % {5.6666, 5.2728, -2.1536}, % C3' 1648: % {5.1747, 5.9805, -1.4863}, % H3' 1649: % {4.9997, 4.0086, -2.1973}, % O3' 1650: % {10.3245, 8.5459, 1.5467}, % N1 1651: % {9.8051, 6.9432, -0.1497}, % N3 1652: % {10.5175, 7.4328, 0.8408}, % C2 1653: % {8.7523, 7.7422, -0.4228}, % C4 1654: % {8.4257, 8.9060, 0.2099}, % C5 1655: % {9.2665, 9.3242, 1.2540}, % C6 1656: % g, { 1657: % {11.6077, 6.7966, 1.2752}, % N2 1658: % {7.2750, 9.4537, -0.3428}, % N7 1659: % {7.7962, 7.5519, -1.3859}, % N9 1660: % {6.9479, 8.6157, -1.2771}, % C8 1661: % {9.0664, 10.4462, 1.9610}, % O6 1662: % {10.9838, 8.7524, 2.2697}, % H1 1663: % {12.2274, 7.0896, 2.0170}, % H21 1664: % {11.8502, 5.9398, 0.7984}, % H22 1665: % {6.0430, 8.9853, -1.7594}} % H8 1666: % }. 1667: 1668: % rG03() -> 1669: % { 1670: % {-0.5021, 0.0731, 0.8617, % dgf_base_tfo 1671: % -0.8112, 0.3054, -0.4986, 1672: % -0.2996, -0.9494, -0.0940, 1673: % 6.4273, -5.1944, -3.7807}, 1674: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1675: % -0.0433, -0.4257, 0.9038, 1676: % -0.5788, 0.7480, 0.3246, 1677: % 1.5227, 6.9114, -7.0765}, 1678: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1679: % 0.4552, 0.6637, 0.5935, 1680: % -0.8042, 0.0203, 0.5941, 1681: % -6.9472, -4.1186, -5.9108}, 1682: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1683: % -0.8247, 0.5587, -0.0878, 1684: % 0.0426, 0.2162, 0.9754, 1685: % 6.2694, -7.0540, 3.3316}, 1686: % {2.8930, 8.5380, -3.3280}, % P 1687: % {1.6980, 7.6960, -3.5570}, % O1P 1688: % {3.2260, 9.5010, -4.4020}, % O2P 1689: % {4.1590, 7.6040, -3.0340}, % O5' 1690: % {4.1214, 6.7116, -1.9049}, % C5' 1691: % {3.3465, 5.9610, -2.0607}, % H5' 1692: % {4.0789, 7.2928, -0.9837}, % H5'' 1693: % {5.4170, 5.9293, -1.8186}, % C4' 1694: % {5.4506, 5.3400, -0.9023}, % H4' 1695: % {5.5067, 5.0417, -2.9703}, % O4' 1696: % {6.8650, 4.9152, -3.3612}, % C1' 1697: % {7.1090, 3.8577, -3.2603}, % H1' 1698: % {7.7152, 5.7282, -2.3894}, % C2' 1699: % {8.5029, 6.2356, -2.9463}, % H2'' 1700: % {8.1036, 4.8568, -1.3419}, % O2' 1701: % {8.3270, 3.9651, -1.6184}, % H2' 1702: % {6.7003, 6.7565, -1.8911}, % C3' 1703: % {6.5898, 7.5329, -2.6482}, % H3' 1704: % {7.0505, 7.2878, -0.6105}, % O3' 1705: % {9.6740, 4.7656, -7.6614}, % N1 1706: % {9.0739, 4.3013, -5.3941}, % N3 1707: % {9.8416, 4.2192, -6.4581}, % C2 1708: % {7.9885, 5.0632, -5.6446}, % C4 1709: % {7.6822, 5.6856, -6.8194}, % C5 1710: % {8.5831, 5.5215, -7.8840}, % C6 1711: % g, { 1712: % {10.9733, 3.5117, -6.4286}, % N2 1713: % {6.4857, 6.3816, -6.7035}, % N7 1714: % {6.9740, 5.3703, -4.7760}, % N9 1715: % {6.1133, 6.1613, -5.4808}, % C8 1716: % {8.4084, 6.0747, -9.0933}, % O6 1717: % {10.3759, 4.5855, -8.3504}, % H1 1718: % {11.6254, 3.3761, -7.1879}, % H21 1719: % {11.1917, 3.0460, -5.5593}, % H22 1720: % {5.1705, 6.6830, -5.3167}} % H8 1721: % }. 1722: 1723: % rG04() -> 1724: % { 1725: % {-0.5426, -0.8175, 0.1929, % dgf_base_tfo 1726: % 0.8304, -0.5567, -0.0237, 1727: % 0.1267, 0.1473, 0.9809, 1728: % -0.5075, 8.3929, 0.2229}, 1729: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1730: % -0.0433, -0.4257, 0.9038, 1731: % -0.5788, 0.7480, 0.3246, 1732: % 1.5227, 6.9114, -7.0765}, 1733: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1734: % 0.4552, 0.6637, 0.5935, 1735: % -0.8042, 0.0203, 0.5941, 1736: % -6.9472, -4.1186, -5.9108}, 1737: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1738: % -0.8247, 0.5587, -0.0878, 1739: % 0.0426, 0.2162, 0.9754, 1740: % 6.2694, -7.0540, 3.3316}, 1741: % {2.8930, 8.5380, -3.3280}, % P 1742: % {1.6980, 7.6960, -3.5570}, % O1P 1743: % {3.2260, 9.5010, -4.4020}, % O2P 1744: % {4.1590, 7.6040, -3.0340}, % O5' 1745: % {5.4352, 8.2183, -2.7757}, % C5' 1746: % {5.3830, 8.7883, -1.8481}, % H5' 1747: % {5.7729, 8.7436, -3.6691}, % H5'' 1748: % {6.4830, 7.1518, -2.5252}, % C4' 1749: % {7.4749, 7.5972, -2.4482}, % H4' 1750: % {6.1626, 6.4620, -1.2827}, % O4' 1751: % {6.5431, 5.0992, -1.3905}, % C1' 1752: % {7.2871, 4.9328, -0.6114}, % H1' 1753: % {7.1852, 4.8935, -2.7592}, % C2' 1754: % {6.8573, 3.9363, -3.1645}, % H2'' 1755: % {8.5780, 5.1025, -2.6046}, % O2' 1756: % {8.9516, 4.7577, -1.7902}, % H2' 1757: % {6.5522, 6.0300, -3.5612}, % C3' 1758: % {5.5420, 5.7356, -3.8459}, % H3' 1759: % {7.3487, 6.4089, -4.6867}, % O3' 1760: % {3.6343, 2.6680, 2.0783}, % N1 1761: % {5.4505, 3.9805, 1.2446}, % N3 1762: % {4.7540, 3.3816, 2.1851}, % C2 1763: % {4.8805, 3.7951, 0.0354}, % C4 1764: % {3.7416, 3.0925, -0.2305}, % C5 1765: % {3.0873, 2.4980, 0.8606}, % C6 1766: % g, { 1767: % {5.1433, 3.4373, 3.4609}, % N2 1768: % {3.4605, 3.1184, -1.5906}, % N7 1769: % {5.3247, 4.2695, -1.1710}, % N9 1770: % {4.4244, 3.8244, -2.0953}, % C8 1771: % {1.9600, 1.7805, 0.7462}, % O6 1772: % {3.2489, 2.2879, 2.9191}, % H1 1773: % {4.6785, 3.0243, 4.2568}, % H21 1774: % {5.9823, 3.9654, 3.6539}, % H22 1775: % {4.2675, 3.8876, -3.1721}} % H8 1776: % }. 1777: 1778: % rG05() -> 1779: % { 1780: % {-0.5891, 0.0449, 0.8068, % dgf_base_tfo 1781: % 0.5375, 0.7673, 0.3498, 1782: % -0.6034, 0.6397, -0.4762, 1783: % -0.3019, -3.7679, -9.5913}, 1784: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1785: % -0.0433, -0.4257, 0.9038, 1786: % -0.5788, 0.7480, 0.3246, 1787: % 1.5227, 6.9114, -7.0765}, 1788: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1789: % 0.4552, 0.6637, 0.5935, 1790: % -0.8042, 0.0203, 0.5941, 1791: % -6.9472, -4.1186, -5.9108}, 1792: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1793: % -0.8247, 0.5587, -0.0878, 1794: % 0.0426, 0.2162, 0.9754, 1795: % 6.2694, -7.0540, 3.3316}, 1796: % {2.8930, 8.5380, -3.3280}, % P 1797: % {1.6980, 7.6960, -3.5570}, % O1P 1798: % {3.2260, 9.5010, -4.4020}, % O2P 1799: % {4.1590, 7.6040, -3.0340}, % O5' 1800: % {4.5778, 6.6594, -4.0364}, % C5' 1801: % {4.9220, 7.1963, -4.9204}, % H5' 1802: % {3.7996, 5.9091, -4.1764}, % H5'' 1803: % {5.7873, 5.8869, -3.5482}, % C4' 1804: % {6.0405, 5.0875, -4.2446}, % H4' 1805: % {6.9135, 6.8036, -3.4310}, % O4' 1806: % {7.7293, 6.4084, -2.3392}, % C1' 1807: % {8.7078, 6.1815, -2.7624}, % H1' 1808: % {7.1305, 5.1418, -1.7347}, % C2' 1809: % {7.2040, 5.1982, -0.6486}, % H2'' 1810: % {7.7417, 4.0392, -2.3813}, % O2' 1811: % {8.6785, 4.1443, -2.5630}, % H2' 1812: % {5.6666, 5.2728, -2.1536}, % C3' 1813: % {5.1747, 5.9805, -1.4863}, % H3' 1814: % {4.9997, 4.0086, -2.1973}, % O3' 1815: % {10.2594, 10.6774, -1.0056}, % N1 1816: % {9.7528, 8.7080, -2.2631}, % N3 1817: % {10.4471, 9.7876, -1.9791}, % C2 1818: % {8.7271, 8.5575, -1.3991}, % C4 1819: % {8.4100, 9.3803, -0.3580}, % C5 1820: % {9.2294, 10.5030, -0.1574}, % C6 1821: % g, { 1822: % {11.5110, 10.1256, -2.7114}, % N2 1823: % {7.2891, 8.9068, 0.3121}, % N7 1824: % {7.7962, 7.5519, -1.3859}, % N9 1825: % {6.9702, 7.8292, -0.3353}, % C8 1826: % {9.0349, 11.3951, 0.8250}, % O6 1827: % {10.9013, 11.4422, -0.9512}, % H1 1828: % {12.1031, 10.9341, -2.5861}, % H21 1829: % {11.7369, 9.5180, -3.4859}, % H22 1830: % {6.0888, 7.3990, 0.1403}} % H8 1831: % }. 1832: 1833: % rG06() -> 1834: % { 1835: % {-0.9815, 0.0731, -0.1772, % dgf_base_tfo 1836: % 0.1912, 0.3054, -0.9328, 1837: % -0.0141, -0.9494, -0.3137, 1838: % 5.7506, -5.1944, 4.7470}, 1839: % {-0.8143, -0.5091, -0.2788, % p_o3'_275_tfo 1840: % -0.0433, -0.4257, 0.9038, 1841: % -0.5788, 0.7480, 0.3246, 1842: % 1.5227, 6.9114, -7.0765}, 1843: % {0.3822, -0.7477, 0.5430, % p_o3'_180_tfo 1844: % 0.4552, 0.6637, 0.5935, 1845: % -0.8042, 0.0203, 0.5941, 1846: % -6.9472, -4.1186, -5.9108}, 1847: % {0.5640, 0.8007, -0.2022, % p_o3'_60_tfo 1848: % -0.8247, 0.5587, -0.0878, 1849: % 0.0426, 0.2162, 0.9754, 1850: % 6.2694, -7.0540, 3.3316}, 1851: % {2.8930, 8.5380, -3.3280}, % P 1852: % {1.6980, 7.6960, -3.5570}, % O1P 1853: % {3.2260, 9.5010, -4.4020}, % O2P 1854: % {4.1590, 7.6040, -3.0340}, % O5' 1855: % {4.1214, 6.7116, -1.9049}, % C5' 1856: % {3.3465, 5.9610, -2.0607}, % H5' 1857: % {4.0789, 7.2928, -0.9837}, % H5'' 1858: % {5.4170, 5.9293, -1.8186}, % C4' 1859: % {5.4506, 5.3400, -0.9023}, % H4' 1860: % {5.5067, 5.0417, -2.9703}, % O4' 1861: % {6.8650, 4.9152, -3.3612}, % C1' 1862: % {7.1090, 3.8577, -3.2603}, % H1' 1863: % {7.7152, 5.7282, -2.3894}, % C2' 1864: % {8.5029, 6.2356, -2.9463}, % H2'' 1865: % {8.1036, 4.8568, -1.3419}, % O2' 1866: % {8.3270, 3.9651, -1.6184}, % H2' 1867: % {6.7003, 6.7565, -1.8911}, % C3' 1868: % {6.5898, 7.5329, -2.6482}, % H3' 1869: % {7.0505, 7.2878, -0.6105}, % O3' 1870: % {6.6624, 3.5061, -8.2986}, % N1 1871: % {6.5810, 3.2570, -5.9221}, % N3 1872: % {6.5151, 2.8263, -7.1625}, % C2 1873: % {6.8364, 4.5817, -5.8882}, % C4 1874: % {7.0116, 5.4064, -6.9609}, % C5 1875: % {6.9173, 4.8260, -8.2361}, % C6 1876: % g, { 1877: % {6.2717, 1.5402, -7.4250}, % N2 1878: % {7.2573, 6.7070, -6.5394}, % N7 1879: % {6.9740, 5.3703, -4.7760}, % N9 1880: % {7.2238, 6.6275, -5.2453}, % C8 1881: % {7.0668, 5.5163, -9.3763}, % O6 1882: % {6.5754, 2.9964, -9.1545}, % H1 1883: % {6.1908, 1.1105, -8.3354}, % H21 1884: % {6.1346, 0.9352, -6.6280}, % H22 1885: % {7.4108, 7.6227, -4.8418}} % H8 1886: % }. 1887: 1888: % rG07() -> 1889: % { 1890: % {0.0894, -0.6059, 0.7905, % dgf_base_tfo 1891: % -0.6810, 0.5420, 0.4924, 1892: % -0.7268, -0.5824, -0.3642, 1893: % 34.1424, 45.9610, -11.8600}, 1894: % {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 1895: % -0.0427, 0.2409, -0.9696, 1896: % 0.5010, -0.8345, -0.2294, 1897: % 4.0167, 54.5377, 12.4779}, 1898: % {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 1899: % -0.2867, -0.7872, -0.5460, 1900: % 0.8834, 0.0032, -0.4686, 1901: % -52.9020, 18.6313, -0.6709}, 1902: % {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 1903: % 0.9040, -0.4236, -0.0582, 1904: % -0.1007, -0.0786, -0.9918, 1905: % -7.6624, -25.2080, 49.5181}, 1906: % {31.3810, 0.1400, 47.5810}, % P 1907: % {29.9860, 0.6630, 47.6290}, % O1P 1908: % {31.7210, -0.6460, 48.8090}, % O2P 1909: % {32.4940, 1.2540, 47.2740}, % O5' 1910: % {33.8709, 0.7918, 47.2113}, % C5' 1911: % {34.1386, 0.5870, 46.1747}, % H5' 1912: % {34.0186, -0.0095, 47.9353}, % H5'' 1913: % {34.7297, 1.9687, 47.6685}, % C4' 1914: % {35.7723, 1.6845, 47.8113}, % H4' 1915: % {34.6455, 2.9768, 46.6660}, % O4' 1916: % {34.1690, 4.1829, 47.2627}, % C1' 1917: % {35.0437, 4.7633, 47.5560}, % H1' 1918: % {33.4145, 3.7532, 48.4954}, % C2' 1919: % {32.4340, 3.3797, 48.2001}, % H2'' 1920: % {33.3209, 4.6953, 49.5217}, % O2' 1921: % {33.2374, 5.6059, 49.2295}, % H2' 1922: % {34.2724, 2.5970, 48.9773}, % C3' 1923: % {33.6373, 1.8935, 49.5157}, % H3' 1924: % {35.3453, 3.1884, 49.7285}, % O3' 1925: % {34.0511, 7.8930, 43.7791}, % N1 1926: % {34.9937, 6.3369, 45.3199}, % N3 1927: % {35.0882, 7.3126, 44.4200}, % C2 1928: % {33.7190, 5.9650, 45.5374}, % C4 1929: % {32.5845, 6.4770, 44.9458}, % C5 1930: % {32.7430, 7.5179, 43.9914}, % C6 1931: % g, { 1932: % {36.3030, 7.7827, 44.1036}, % N2 1933: % {31.4499, 5.8335, 45.4368}, % N7 1934: % {33.2760, 4.9817, 46.4043}, % N9 1935: % {31.9235, 4.9639, 46.2934}, % C8 1936: % {31.8602, 8.1000, 43.3695}, % O6 1937: % {34.2623, 8.6223, 43.1283}, % H1 1938: % {36.5188, 8.5081, 43.4347}, % H21 1939: % {37.0888, 7.3524, 44.5699}, % H22 1940: % {31.0815, 4.4201, 46.7218}} % H8 1941: % }. 1942: 1943: % rG08() -> 1944: % { 1945: % {0.2224, 0.6335, 0.7411, % dgf_base_tfo 1946: % -0.3644, -0.6510, 0.6659, 1947: % 0.9043, -0.4181, 0.0861, 1948: % -47.6824, -0.5823, -31.7554}, 1949: % {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 1950: % -0.0427, 0.2409, -0.9696, 1951: % 0.5010, -0.8345, -0.2294, 1952: % 4.0167, 54.5377, 12.4779}, 1953: % {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 1954: % -0.2867, -0.7872, -0.5460, 1955: % 0.8834, 0.0032, -0.4686, 1956: % -52.9020, 18.6313, -0.6709}, 1957: % {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 1958: % 0.9040, -0.4236, -0.0582, 1959: % -0.1007, -0.0786, -0.9918, 1960: % -7.6624, -25.2080, 49.5181}, 1961: % {31.3810, 0.1400, 47.5810}, % P 1962: % {29.9860, 0.6630, 47.6290}, % O1P 1963: % {31.7210, -0.6460, 48.8090}, % O2P 1964: % {32.4940, 1.2540, 47.2740}, % O5' 1965: % {32.5924, 2.3488, 48.2255}, % C5' 1966: % {33.3674, 2.1246, 48.9584}, % H5' 1967: % {31.5994, 2.5917, 48.6037}, % H5'' 1968: % {33.0722, 3.5577, 47.4258}, % C4' 1969: % {33.0310, 4.4778, 48.0089}, % H4' 1970: % {34.4173, 3.3055, 47.0316}, % O4' 1971: % {34.5056, 3.3910, 45.6094}, % C1' 1972: % {34.7881, 4.4152, 45.3663}, % H1' 1973: % {33.1122, 3.1198, 45.1010}, % C2' 1974: % {32.9230, 2.0469, 45.1369}, % H2'' 1975: % {32.7946, 3.6590, 43.8529}, % O2' 1976: % {33.5170, 3.6707, 43.2207}, % H2' 1977: % {32.2730, 3.8173, 46.1566}, % C3' 1978: % {31.3094, 3.3123, 46.2244}, % H3' 1979: % {32.2391, 5.2039, 45.7807}, % O3' 1980: % {39.3337, 2.7157, 44.1441}, % N1 1981: % {37.4430, 3.8242, 45.0824}, % N3 1982: % {38.7276, 3.7646, 44.7403}, % C2 1983: % {36.7791, 2.6963, 44.7704}, % C4 1984: % {37.2860, 1.5653, 44.1678}, % C5 1985: % {38.6647, 1.5552, 43.8235}, % C6 1986: % g, { 1987: % {39.5123, 4.8216, 44.9936}, % N2 1988: % {36.2829, 0.6110, 44.0078}, % N7 1989: % {35.4394, 2.4314, 44.9931}, % N9 1990: % {35.2180, 1.1815, 44.5128}, % C8 1991: % {39.2907, 0.6514, 43.2796}, % O6 1992: % {40.3076, 2.8048, 43.9352}, % H1 1993: % {40.4994, 4.9066, 44.7977}, % H21 1994: % {39.0738, 5.6108, 45.4464}, % H22 1995: % {34.3856, 0.4842, 44.4185}} % H8 1996: % }. 1997: 1998: % rG09() -> 1999: % { 2000: % {-0.9699, -0.1688, -0.1753, % dgf_base_tfo 2001: % -0.1050, -0.3598, 0.9271, 2002: % -0.2196, 0.9176, 0.3312, 2003: % 45.6217, -38.9484, -12.3208}, 2004: % {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2005: % -0.0427, 0.2409, -0.9696, 2006: % 0.5010, -0.8345, -0.2294, 2007: % 4.0167, 54.5377, 12.4779}, 2008: % {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2009: % -0.2867, -0.7872, -0.5460, 2010: % 0.8834, 0.0032, -0.4686, 2011: % -52.9020, 18.6313, -0.6709}, 2012: % {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2013: % 0.9040, -0.4236, -0.0582, 2014: % -0.1007, -0.0786, -0.9918, 2015: % -7.6624, -25.2080, 49.5181}, 2016: % {31.3810, 0.1400, 47.5810}, % P 2017: % {29.9860, 0.6630, 47.6290}, % O1P 2018: % {31.7210, -0.6460, 48.8090}, % O2P 2019: % {32.4940, 1.2540, 47.2740}, % O5' 2020: % {33.8709, 0.7918, 47.2113}, % C5' 2021: % {34.1386, 0.5870, 46.1747}, % H5' 2022: % {34.0186, -0.0095, 47.9353}, % H5'' 2023: % {34.7297, 1.9687, 47.6685}, % C4' 2024: % {34.5880, 2.8482, 47.0404}, % H4' 2025: % {34.3575, 2.2770, 49.0081}, % O4' 2026: % {35.5157, 2.1993, 49.8389}, % C1' 2027: % {35.9424, 3.2010, 49.8893}, % H1' 2028: % {36.4701, 1.2820, 49.1169}, % C2' 2029: % {36.1545, 0.2498, 49.2683}, % H2'' 2030: % {37.8262, 1.4547, 49.4008}, % O2' 2031: % {38.0227, 1.6945, 50.3094}, % H2' 2032: % {36.2242, 1.6797, 47.6725}, % C3' 2033: % {36.4297, 0.8197, 47.0351}, % H3' 2034: % {37.0289, 2.8480, 47.4426}, % O3' 2035: % {34.3005, 3.5042, 54.6070}, % N1 2036: % {34.7693, 3.7936, 52.2874}, % N3 2037: % {34.4484, 4.2541, 53.4939}, % C2 2038: % {34.9354, 2.4584, 52.2785}, % C4 2039: % {34.8092, 1.5915, 53.3422}, % C5 2040: % {34.4646, 2.1367, 54.6085}, % C6 2041: % g, { 2042: % {34.2514, 5.5708, 53.6503}, % N2 2043: % {35.0641, 0.2835, 52.9337}, % N7 2044: % {35.2669, 1.6690, 51.1915}, % N9 2045: % {35.3288, 0.3954, 51.6563}, % C8 2046: % {34.3151, 1.5317, 55.6650}, % O6 2047: % {34.0623, 3.9797, 55.4539}, % H1 2048: % {33.9950, 6.0502, 54.5016}, % H21 2049: % {34.3512, 6.1432, 52.8242}, % H22 2050: % {35.5414, -0.6006, 51.2679}} % H8 2051: % }. 2052: 2053: % rG10() -> 2054: % { 2055: % {-0.0980, -0.9723, 0.2122, % dgf_base_tfo 2056: % -0.9731, 0.1383, 0.1841, 2057: % -0.2083, -0.1885, -0.9597, 2058: % 17.8469, 38.8265, 37.0475}, 2059: % {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2060: % -0.0427, 0.2409, -0.9696, 2061: % 0.5010, -0.8345, -0.2294, 2062: % 4.0167, 54.5377, 12.4779}, 2063: % {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2064: % -0.2867, -0.7872, -0.5460, 2065: % 0.8834, 0.0032, -0.4686, 2066: % -52.9020, 18.6313, -0.6709}, 2067: % {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2068: % 0.9040, -0.4236, -0.0582, 2069: % -0.1007, -0.0786, -0.9918, 2070: % -7.6624, -25.2080, 49.5181}, 2071: % {31.3810, 0.1400, 47.5810}, % P 2072: % {29.9860, 0.6630, 47.6290}, % O1P 2073: % {31.7210, -0.6460, 48.8090}, % O2P 2074: % {32.4940, 1.2540, 47.2740}, % O5' 2075: % {32.5924, 2.3488, 48.2255}, % C5' 2076: % {33.3674, 2.1246, 48.9584}, % H5' 2077: % {31.5994, 2.5917, 48.6037}, % H5'' 2078: % {33.0722, 3.5577, 47.4258}, % C4' 2079: % {34.0333, 3.3761, 46.9447}, % H4' 2080: % {32.0890, 3.8338, 46.4332}, % O4' 2081: % {31.6377, 5.1787, 46.5914}, % C1' 2082: % {32.2499, 5.8016, 45.9392}, % H1' 2083: % {31.9167, 5.5319, 48.0305}, % C2' 2084: % {31.1507, 5.0820, 48.6621}, % H2'' 2085: % {32.0865, 6.8890, 48.3114}, % O2' 2086: % {31.5363, 7.4819, 47.7942}, % H2' 2087: % {33.2398, 4.8224, 48.2563}, % C3' 2088: % {33.3166, 4.5570, 49.3108}, % H3' 2089: % {34.2528, 5.7056, 47.7476}, % O3' 2090: % {28.2782, 6.3049, 42.9364}, % N1 2091: % {30.4001, 5.8547, 43.9258}, % N3 2092: % {29.6195, 6.1568, 42.8913}, % C2 2093: % {29.7005, 5.7006, 45.0649}, % C4 2094: % {28.3383, 5.8221, 45.2343}, % C5 2095: % {27.5519, 6.1461, 44.0958}, % C6 2096: % g, { 2097: % {30.1838, 6.3385, 41.6890}, % N2 2098: % {27.9936, 5.5926, 46.5651}, % N7 2099: % {30.2046, 5.3825, 46.3136}, % N9 2100: % {29.1371, 5.3398, 47.1506}, % C8 2101: % {26.3361, 6.3024, 44.0495}, % O6 2102: % {27.8122, 6.5394, 42.0833}, % H1 2103: % {29.7125, 6.5595, 40.8235}, % H21 2104: % {31.1859, 6.2231, 41.6389}, % H22 2105: % {28.9406, 5.1504, 48.2059}} % H8 2106: % }. 2107: 2108: % rGs() -> [rG01(),rG02(),rG03(),rG04(),rG05(),rG06(),rG07(), 2109: % rG08(),rG09(),rG10()]. 2110: 2111: rU() -> 2112: { 2113: {-0.0359, -0.8071, 0.5894, % dgf_base_tfo 2114: -0.2669, 0.5761, 0.7726, 2115: -0.9631, -0.1296, -0.2361, 2116: 0.1584, 8.3434, 0.5434}, 2117: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2118: 0.0649, 0.4366, -0.8973, 2119: 0.5521, -0.7648, -0.3322, 2120: 1.6833, 6.8060, -7.0011}, 2121: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2122: -0.4628, -0.6450, -0.6082, 2123: 0.8168, -0.0436, -0.5753, 2124: -6.8179, -3.9778, -5.9887}, 2125: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2126: 0.8103, -0.5790, 0.0906, 2127: -0.0255, -0.1894, -0.9816, 2128: 6.1203, -7.1051, 3.1984}, 2129: {2.6760, -8.4960, 3.2880}, % P 2130: {1.4950, -7.6230, 3.4770}, % O1P 2131: {2.9490, -9.4640, 4.3740}, % O2P 2132: {3.9730, -7.5950, 3.0340}, % O5' 2133: {5.2430, -8.2420, 2.8260}, % C5' 2134: {5.1974, -8.8497, 1.9223}, % H5' 2135: {5.5548, -8.7348, 3.7469}, % H5'' 2136: {6.3140, -7.2060, 2.5510}, % C4' 2137: {7.2954, -7.6762, 2.4898}, % H4' 2138: {6.0140, -6.5420, 1.2890}, % O4' 2139: {6.4190, -5.1840, 1.3620}, % C1' 2140: {7.1608, -5.0495, 0.5747}, % H1' 2141: {7.0760, -4.9560, 2.7270}, % C2' 2142: {6.7770, -3.9803, 3.1099}, % H2'' 2143: {8.4500, -5.1930, 2.5810}, % O2' 2144: {8.8309, -4.8755, 1.7590}, % H2' 2145: {6.4060, -6.0590, 3.5580}, % C3' 2146: {5.4021, -5.7313, 3.8281}, % H3' 2147: {7.1570, -6.4240, 4.7070}, % O3' 2148: {5.2170, -4.3260, 1.1690}, % N1 2149: {4.2960, -2.2560, 0.6290}, % N3 2150: {5.4330, -3.0200, 0.7990}, % C2 2151: {2.9930, -2.6780, 0.7940}, % C4 2152: {2.8670, -4.0630, 1.1830}, % C5 2153: {3.9570, -4.8300, 1.3550}, % C6 2154: u, { 2155: {6.5470, -2.5560, 0.6290}, % O2 2156: {2.0540, -1.9000, 0.6130}, % O4 2157: {4.4300, -1.3020, 0.3600}, % H3 2158: {1.9590, -4.4570, 1.3250}, % H5 2159: {3.8460, -5.7860, 1.6240}} % H6 2160: }. 2161: 2162: rU01() -> 2163: { 2164: {-0.0137, -0.8012, 0.5983, % dgf_base_tfo 2165: -0.2523, 0.5817, 0.7733, 2166: -0.9675, -0.1404, -0.2101, 2167: 0.2031, 8.3874, 0.4228}, 2168: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2169: 0.0649, 0.4366, -0.8973, 2170: 0.5521, -0.7648, -0.3322, 2171: 1.6833, 6.8060, -7.0011}, 2172: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2173: -0.4628, -0.6450, -0.6082, 2174: 0.8168, -0.0436, -0.5753, 2175: -6.8179, -3.9778, -5.9887}, 2176: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2177: 0.8103, -0.5790, 0.0906, 2178: -0.0255, -0.1894, -0.9816, 2179: 6.1203, -7.1051, 3.1984}, 2180: {2.6760, -8.4960, 3.2880}, % P 2181: {1.4950, -7.6230, 3.4770}, % O1P 2182: {2.9490, -9.4640, 4.3740}, % O2P 2183: {3.9730, -7.5950, 3.0340}, % O5' 2184: {5.2416, -8.2422, 2.8181}, % C5' 2185: {5.2050, -8.8128, 1.8901}, % H5' 2186: {5.5368, -8.7738, 3.7227}, % H5'' 2187: {6.3232, -7.2037, 2.6002}, % C4' 2188: {7.3048, -7.6757, 2.5577}, % H4' 2189: {6.0635, -6.5092, 1.3456}, % O4' 2190: {6.4697, -5.1547, 1.4629}, % C1' 2191: {7.2354, -5.0043, 0.7018}, % H1' 2192: {7.0856, -4.9610, 2.8521}, % C2' 2193: {6.7777, -3.9935, 3.2487}, % H2'' 2194: {8.4627, -5.1992, 2.7423}, % O2' 2195: {8.8693, -4.8638, 1.9399}, % H2' 2196: {6.3877, -6.0809, 3.6362}, % C3' 2197: {5.3770, -5.7562, 3.8834}, % H3' 2198: {7.1024, -6.4754, 4.7985}, % O3' 2199: {5.2764, -4.2883, 1.2538}, % N1 2200: {4.3777, -2.2062, 0.7229}, % N3 2201: {5.5069, -2.9779, 0.9088}, % C2 2202: {3.0693, -2.6246, 0.8500}, % C4 2203: {2.9279, -4.0146, 1.2149}, % C5 2204: {4.0101, -4.7892, 1.4017}, % C6 2205: u, { 2206: {6.6267, -2.5166, 0.7728}, % O2 2207: {2.1383, -1.8396, 0.6581}, % O4 2208: {4.5223, -1.2489, 0.4716}, % H3 2209: {2.0151, -4.4065, 1.3290}, % H5 2210: {3.8886, -5.7486, 1.6535}} % H6 2211: }. 2212: 2213: rU02() -> 2214: { 2215: {0.5141, 0.0246, 0.8574, % dgf_base_tfo 2216: -0.5547, -0.7529, 0.3542, 2217: 0.6542, -0.6577, -0.3734, 2218: -9.1111, -3.4598, -3.2939}, 2219: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2220: 0.0649, 0.4366, -0.8973, 2221: 0.5521, -0.7648, -0.3322, 2222: 1.6833, 6.8060, -7.0011}, 2223: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2224: -0.4628, -0.6450, -0.6082, 2225: 0.8168, -0.0436, -0.5753, 2226: -6.8179, -3.9778, -5.9887}, 2227: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2228: 0.8103, -0.5790, 0.0906, 2229: -0.0255, -0.1894, -0.9816, 2230: 6.1203, -7.1051, 3.1984}, 2231: {2.6760, -8.4960, 3.2880}, % P 2232: {1.4950, -7.6230, 3.4770}, % O1P 2233: {2.9490, -9.4640, 4.3740}, % O2P 2234: {3.9730, -7.5950, 3.0340}, % O5' 2235: {4.3825, -6.6585, 4.0489}, % C5' 2236: {4.6841, -7.2019, 4.9443}, % H5' 2237: {3.6189, -5.8889, 4.1625}, % H5'' 2238: {5.6255, -5.9175, 3.5998}, % C4' 2239: {5.8732, -5.1228, 4.3034}, % H4' 2240: {6.7337, -6.8605, 3.5222}, % O4' 2241: {7.5932, -6.4923, 2.4548}, % C1' 2242: {8.5661, -6.2983, 2.9064}, % H1' 2243: {7.0527, -5.2012, 1.8322}, % C2' 2244: {7.1627, -5.2525, 0.7490}, % H2'' 2245: {7.6666, -4.1249, 2.4880}, % O2' 2246: {8.5944, -4.2543, 2.6981}, % H2' 2247: {5.5661, -5.3029, 2.2009}, % C3' 2248: {5.0841, -6.0018, 1.5172}, % H3' 2249: {4.9062, -4.0452, 2.2042}, % O3' 2250: {7.6298, -7.6136, 1.4752}, % N1 2251: {8.6945, -8.7046, -0.2857}, % N3 2252: {8.6943, -7.6514, 0.6066}, % C2 2253: {7.7426, -9.6987, -0.3801}, % C4 2254: {6.6642, -9.5742, 0.5722}, % C5 2255: {6.6391, -8.5592, 1.4526}, % C6 2256: u, { 2257: {9.5840, -6.8186, 0.6136}, % O2 2258: {7.8505, -10.5925, -1.2223}, % O4 2259: {9.4601, -8.7514, -0.9277}, % H3 2260: {5.9281, -10.2509, 0.5782}, % H5 2261: {5.8831, -8.4931, 2.1028}} % H6 2262: }. 2263: 2264: rU03() -> 2265: { 2266: {-0.4993, 0.0476, 0.8651, % dgf_base_tfo 2267: 0.8078, -0.3353, 0.4847, 2268: 0.3132, 0.9409, 0.1290, 2269: 6.2989, -5.2303, -3.8577}, 2270: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2271: 0.0649, 0.4366, -0.8973, 2272: 0.5521, -0.7648, -0.3322, 2273: 1.6833, 6.8060, -7.0011}, 2274: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2275: -0.4628, -0.6450, -0.6082, 2276: 0.8168, -0.0436, -0.5753, 2277: -6.8179, -3.9778, -5.9887}, 2278: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2279: 0.8103, -0.5790, 0.0906, 2280: -0.0255, -0.1894, -0.9816, 2281: 6.1203, -7.1051, 3.1984}, 2282: {2.6760, -8.4960, 3.2880}, % P 2283: {1.4950, -7.6230, 3.4770}, % O1P 2284: {2.9490, -9.4640, 4.3740}, % O2P 2285: {3.9730, -7.5950, 3.0340}, % O5' 2286: {3.9938, -6.7042, 1.9023}, % C5' 2287: {3.2332, -5.9343, 2.0319}, % H5' 2288: {3.9666, -7.2863, 0.9812}, % H5'' 2289: {5.3098, -5.9546, 1.8564}, % C4' 2290: {5.3863, -5.3702, 0.9395}, % H4' 2291: {5.3851, -5.0642, 3.0076}, % O4' 2292: {6.7315, -4.9724, 3.4462}, % C1' 2293: {7.0033, -3.9202, 3.3619}, % H1' 2294: {7.5997, -5.8018, 2.4948}, % C2' 2295: {8.3627, -6.3254, 3.0707}, % H2'' 2296: {8.0410, -4.9501, 1.4724}, % O2' 2297: {8.2781, -4.0644, 1.7570}, % H2' 2298: {6.5701, -6.8129, 1.9714}, % C3' 2299: {6.4186, -7.5809, 2.7299}, % H3' 2300: {6.9357, -7.3841, 0.7235}, % O3' 2301: {6.8024, -5.4718, 4.8475}, % N1 2302: {7.9218, -5.5700, 6.8877}, % N3 2303: {7.8908, -5.0886, 5.5944}, % C2 2304: {6.9789, -6.3827, 7.4823}, % C4 2305: {5.8742, -6.7319, 6.6202}, % C5 2306: {5.8182, -6.2769, 5.3570}, % C6 2307: u, { 2308: {8.7747, -4.3728, 5.1568}, % O2 2309: {7.1154, -6.7509, 8.6509}, % O4 2310: {8.7055, -5.3037, 7.4491}, % H3 2311: {5.1416, -7.3178, 6.9665}, % H5 2312: {5.0441, -6.5310, 4.7784}} % H6 2313: }. 2314: 2315: rU04() -> 2316: { 2317: {-0.5669, -0.8012, 0.1918, % dgf_base_tfo 2318: -0.8129, 0.5817, 0.0273, 2319: -0.1334, -0.1404, -0.9811, 2320: -0.3279, 8.3874, 0.3355}, 2321: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2322: 0.0649, 0.4366, -0.8973, 2323: 0.5521, -0.7648, -0.3322, 2324: 1.6833, 6.8060, -7.0011}, 2325: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2326: -0.4628, -0.6450, -0.6082, 2327: 0.8168, -0.0436, -0.5753, 2328: -6.8179, -3.9778, -5.9887}, 2329: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2330: 0.8103, -0.5790, 0.0906, 2331: -0.0255, -0.1894, -0.9816, 2332: 6.1203, -7.1051, 3.1984}, 2333: {2.6760, -8.4960, 3.2880}, % P 2334: {1.4950, -7.6230, 3.4770}, % O1P 2335: {2.9490, -9.4640, 4.3740}, % O2P 2336: {3.9730, -7.5950, 3.0340}, % O5' 2337: {5.2416, -8.2422, 2.8181}, % C5' 2338: {5.2050, -8.8128, 1.8901}, % H5' 2339: {5.5368, -8.7738, 3.7227}, % H5'' 2340: {6.3232, -7.2037, 2.6002}, % C4' 2341: {7.3048, -7.6757, 2.5577}, % H4' 2342: {6.0635, -6.5092, 1.3456}, % O4' 2343: {6.4697, -5.1547, 1.4629}, % C1' 2344: {7.2354, -5.0043, 0.7018}, % H1' 2345: {7.0856, -4.9610, 2.8521}, % C2' 2346: {6.7777, -3.9935, 3.2487}, % H2'' 2347: {8.4627, -5.1992, 2.7423}, % O2' 2348: {8.8693, -4.8638, 1.9399}, % H2' 2349: {6.3877, -6.0809, 3.6362}, % C3' 2350: {5.3770, -5.7562, 3.8834}, % H3' 2351: {7.1024, -6.4754, 4.7985}, % O3' 2352: {5.2764, -4.2883, 1.2538}, % N1 2353: {3.8961, -3.0896, -0.1893}, % N3 2354: {5.0095, -3.8907, -0.0346}, % C2 2355: {3.0480, -2.6632, 0.8116}, % C4 2356: {3.4093, -3.1310, 2.1292}, % C5 2357: {4.4878, -3.9124, 2.3088}, % C6 2358: u, { 2359: {5.7005, -4.2164, -0.9842}, % O2 2360: {2.0800, -1.9458, 0.5503}, % O4 2361: {3.6834, -2.7882, -1.1190}, % H3 2362: {2.8508, -2.8721, 2.9172}, % H5 2363: {4.7188, -4.2247, 3.2295}} % H6 2364: }. 2365: 2366: rU05() -> 2367: { 2368: {-0.6298, 0.0246, 0.7763, % dgf_base_tfo 2369: -0.5226, -0.7529, -0.4001, 2370: 0.5746, -0.6577, 0.4870, 2371: -0.0208, -3.4598, -9.6882}, 2372: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2373: 0.0649, 0.4366, -0.8973, 2374: 0.5521, -0.7648, -0.3322, 2375: 1.6833, 6.8060, -7.0011}, 2376: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2377: -0.4628, -0.6450, -0.6082, 2378: 0.8168, -0.0436, -0.5753, 2379: -6.8179, -3.9778, -5.9887}, 2380: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2381: 0.8103, -0.5790, 0.0906, 2382: -0.0255, -0.1894, -0.9816, 2383: 6.1203, -7.1051, 3.1984}, 2384: {2.6760, -8.4960, 3.2880}, % P 2385: {1.4950, -7.6230, 3.4770}, % O1P 2386: {2.9490, -9.4640, 4.3740}, % O2P 2387: {3.9730, -7.5950, 3.0340}, % O5' 2388: {4.3825, -6.6585, 4.0489}, % C5' 2389: {4.6841, -7.2019, 4.9443}, % H5' 2390: {3.6189, -5.8889, 4.1625}, % H5'' 2391: {5.6255, -5.9175, 3.5998}, % C4' 2392: {5.8732, -5.1228, 4.3034}, % H4' 2393: {6.7337, -6.8605, 3.5222}, % O4' 2394: {7.5932, -6.4923, 2.4548}, % C1' 2395: {8.5661, -6.2983, 2.9064}, % H1' 2396: {7.0527, -5.2012, 1.8322}, % C2' 2397: {7.1627, -5.2525, 0.7490}, % H2'' 2398: {7.6666, -4.1249, 2.4880}, % O2' 2399: {8.5944, -4.2543, 2.6981}, % H2' 2400: {5.5661, -5.3029, 2.2009}, % C3' 2401: {5.0841, -6.0018, 1.5172}, % H3' 2402: {4.9062, -4.0452, 2.2042}, % O3' 2403: {7.6298, -7.6136, 1.4752}, % N1 2404: {8.5977, -9.5977, 0.7329}, % N3 2405: {8.5951, -8.5745, 1.6594}, % C2 2406: {7.7372, -9.7371, -0.3364}, % C4 2407: {6.7596, -8.6801, -0.4476}, % C5 2408: {6.7338, -7.6721, 0.4408}, % C6 2409: u, { 2410: {9.3993, -8.5377, 2.5743}, % O2 2411: {7.8374, -10.6990, -1.1008}, % O4 2412: {9.2924, -10.3081, 0.8477}, % H3 2413: {6.0932, -8.6982, -1.1929}, % H5 2414: {6.0481, -6.9515, 0.3446}} % H6 2415: }. 2416: 2417: rU06() -> 2418: { 2419: {-0.9837, 0.0476, -0.1733, % dgf_base_tfo 2420: -0.1792, -0.3353, 0.9249, 2421: -0.0141, 0.9409, 0.3384, 2422: 5.7793, -5.2303, 4.5997}, 2423: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2424: 0.0649, 0.4366, -0.8973, 2425: 0.5521, -0.7648, -0.3322, 2426: 1.6833, 6.8060, -7.0011}, 2427: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2428: -0.4628, -0.6450, -0.6082, 2429: 0.8168, -0.0436, -0.5753, 2430: -6.8179, -3.9778, -5.9887}, 2431: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2432: 0.8103, -0.5790, 0.0906, 2433: -0.0255, -0.1894, -0.9816, 2434: 6.1203, -7.1051, 3.1984}, 2435: {2.6760, -8.4960, 3.2880}, % P 2436: {1.4950, -7.6230, 3.4770}, % O1P 2437: {2.9490, -9.4640, 4.3740}, % O2P 2438: {3.9730, -7.5950, 3.0340}, % O5' 2439: {3.9938, -6.7042, 1.9023}, % C5' 2440: {3.2332, -5.9343, 2.0319}, % H5' 2441: {3.9666, -7.2863, 0.9812}, % H5'' 2442: {5.3098, -5.9546, 1.8564}, % C4' 2443: {5.3863, -5.3702, 0.9395}, % H4' 2444: {5.3851, -5.0642, 3.0076}, % O4' 2445: {6.7315, -4.9724, 3.4462}, % C1' 2446: {7.0033, -3.9202, 3.3619}, % H1' 2447: {7.5997, -5.8018, 2.4948}, % C2' 2448: {8.3627, -6.3254, 3.0707}, % H2'' 2449: {8.0410, -4.9501, 1.4724}, % O2' 2450: {8.2781, -4.0644, 1.7570}, % H2' 2451: {6.5701, -6.8129, 1.9714}, % C3' 2452: {6.4186, -7.5809, 2.7299}, % H3' 2453: {6.9357, -7.3841, 0.7235}, % O3' 2454: {6.8024, -5.4718, 4.8475}, % N1 2455: {6.6920, -5.0495, 7.1354}, % N3 2456: {6.6201, -4.5500, 5.8506}, % C2 2457: {6.9254, -6.3614, 7.4926}, % C4 2458: {7.1046, -7.2543, 6.3718}, % C5 2459: {7.0391, -6.7951, 5.1106}, % C6 2460: u, { 2461: {6.4083, -3.3696, 5.6340}, % O2 2462: {6.9679, -6.6901, 8.6800}, % O4 2463: {6.5626, -4.3957, 7.8812}, % H3 2464: {7.2781, -8.2254, 6.5350}, % H5 2465: {7.1657, -7.4312, 4.3503}} % H6 2466: }. 2467: 2468: rU07() -> 2469: { 2470: {-0.9434, 0.3172, 0.0971, % dgf_base_tfo 2471: 0.2294, 0.4125, 0.8816, 2472: 0.2396, 0.8539, -0.4619, 2473: 8.3625, -52.7147, 1.3745}, 2474: {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2475: -0.8297, 0.4733, -0.2959, 2476: 0.4850, 0.8737, 0.0379, 2477: -14.7774, -45.2464, 21.9088}, 2478: {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2479: -0.5932, -0.6591, 0.4624, 2480: -0.7980, 0.4055, -0.4458, 2481: 43.7634, 4.3296, 28.4890}, 2482: {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2483: 0.6803, 0.3317, 0.6536, 2484: -0.1673, -0.7979, 0.5791, 2485: -17.1858, 41.4390, -27.0751}, 2486: {21.3880, 15.0780, 45.5770}, % P 2487: {21.9980, 14.5500, 46.8210}, % O1P 2488: {21.1450, 14.0270, 44.5420}, % O2P 2489: {22.1250, 16.3600, 44.9460}, % O5' 2490: {21.5037, 16.8594, 43.7323}, % C5' 2491: {20.8147, 17.6663, 43.9823}, % H5' 2492: {21.1086, 16.0230, 43.1557}, % H5'' 2493: {22.5654, 17.4874, 42.8616}, % C4' 2494: {22.1584, 17.7243, 41.8785}, % H4' 2495: {23.0557, 18.6826, 43.4751}, % O4' 2496: {24.4788, 18.6151, 43.6455}, % C1' 2497: {24.9355, 19.0840, 42.7739}, % H1' 2498: {24.7958, 17.1427, 43.6474}, % C2' 2499: {24.5652, 16.7400, 44.6336}, % H2'' 2500: {26.1041, 16.8773, 43.2455}, % O2' 2501: {26.7516, 17.5328, 43.5149}, % H2' 2502: {23.8109, 16.5979, 42.6377}, % C3' 2503: {23.5756, 15.5686, 42.9084}, % H3' 2504: {24.2890, 16.7447, 41.2729}, % O3' 2505: {24.9420, 19.2174, 44.8923}, % N1 2506: {25.2655, 20.5636, 44.8883}, % N3 2507: {25.1663, 21.2219, 43.8561}, % C2 2508: {25.6911, 21.1219, 46.0494}, % C4 2509: {25.8051, 20.4068, 47.2048}, % C5 2510: {26.2093, 20.9962, 48.2534}, % C6 2511: u, { 2512: {25.4692, 19.0221, 47.2053}, % O2 2513: {25.0502, 18.4827, 46.0370}, % O4 2514: {25.9599, 22.1772, 46.0966}, % H3 2515: {25.5545, 18.4409, 48.1234}, % H5 2516: {24.7854, 17.4265, 45.9883}} % H6 2517: }. 2518: 2519: rU08() -> 2520: { 2521: {-0.0080, -0.7928, 0.6094, % dgf_base_tfo 2522: -0.7512, 0.4071, 0.5197, 2523: -0.6601, -0.4536, -0.5988, 2524: 44.1482, 30.7036, 2.1088}, 2525: {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2526: -0.8297, 0.4733, -0.2959, 2527: 0.4850, 0.8737, 0.0379, 2528: -14.7774, -45.2464, 21.9088}, 2529: {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2530: -0.5932, -0.6591, 0.4624, 2531: -0.7980, 0.4055, -0.4458, 2532: 43.7634, 4.3296, 28.4890}, 2533: {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2534: 0.6803, 0.3317, 0.6536, 2535: -0.1673, -0.7979, 0.5791, 2536: -17.1858, 41.4390, -27.0751}, 2537: {21.3880, 15.0780, 45.5770}, % P 2538: {21.9980, 14.5500, 46.8210}, % O1P 2539: {21.1450, 14.0270, 44.5420}, % O2P 2540: {22.1250, 16.3600, 44.9460}, % O5' 2541: {23.5096, 16.1227, 44.5783}, % C5' 2542: {23.5649, 15.8588, 43.5222}, % H5' 2543: {23.9621, 15.4341, 45.2919}, % H5'' 2544: {24.2805, 17.4138, 44.7151}, % C4' 2545: {25.3492, 17.2309, 44.6030}, % H4' 2546: {23.8497, 18.3471, 43.7208}, % O4' 2547: {23.4090, 19.5681, 44.3321}, % C1' 2548: {24.2595, 20.2496, 44.3524}, % H1' 2549: {23.0418, 19.1813, 45.7407}, % C2' 2550: {22.0532, 18.7224, 45.7273}, % H2'' 2551: {23.1307, 20.2521, 46.6291}, % O2' 2552: {22.8888, 21.1051, 46.2611}, % H2' 2553: {24.0799, 18.1326, 46.0700}, % C3' 2554: {23.6490, 17.4370, 46.7900}, % H3' 2555: {25.3329, 18.7227, 46.5109}, % O3' 2556: {22.2515, 20.1624, 43.6698}, % N1 2557: {22.4760, 21.0609, 42.6406}, % N3 2558: {23.6229, 21.3462, 42.3061}, % C2 2559: {21.3986, 21.6081, 42.0236}, % C4 2560: {20.1189, 21.3012, 42.3804}, % C5 2561: {19.1599, 21.8516, 41.7578}, % C6 2562: u, { 2563: {19.8919, 20.3745, 43.4387}, % O2 2564: {20.9790, 19.8423, 44.0440}, % O4 2565: {21.5235, 22.3222, 41.2097}, % H3 2566: {18.8732, 20.1200, 43.7312}, % H5 2567: {20.8545, 19.1313, 44.8608}} % H6 2568: }. 2569: 2570: rU09() -> 2571: { 2572: {-0.0317, 0.1374, 0.9900, % dgf_base_tfo 2573: -0.3422, -0.9321, 0.1184, 2574: 0.9391, -0.3351, 0.0765, 2575: -32.1929, 25.8198, -28.5088}, 2576: {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2577: -0.8297, 0.4733, -0.2959, 2578: 0.4850, 0.8737, 0.0379, 2579: -14.7774, -45.2464, 21.9088}, 2580: {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2581: -0.5932, -0.6591, 0.4624, 2582: -0.7980, 0.4055, -0.4458, 2583: 43.7634, 4.3296, 28.4890}, 2584: {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2585: 0.6803, 0.3317, 0.6536, 2586: -0.1673, -0.7979, 0.5791, 2587: -17.1858, 41.4390, -27.0751}, 2588: {21.3880, 15.0780, 45.5770}, % P 2589: {21.9980, 14.5500, 46.8210}, % O1P 2590: {21.1450, 14.0270, 44.5420}, % O2P 2591: {22.1250, 16.3600, 44.9460}, % O5' 2592: {21.5037, 16.8594, 43.7323}, % C5' 2593: {20.8147, 17.6663, 43.9823}, % H5' 2594: {21.1086, 16.0230, 43.1557}, % H5'' 2595: {22.5654, 17.4874, 42.8616}, % C4' 2596: {23.0565, 18.3036, 43.3915}, % H4' 2597: {23.5375, 16.5054, 42.4925}, % O4' 2598: {23.6574, 16.4257, 41.0649}, % C1' 2599: {24.4701, 17.0882, 40.7671}, % H1' 2600: {22.3525, 16.9643, 40.5396}, % C2' 2601: {21.5993, 16.1799, 40.6133}, % H2'' 2602: {22.4693, 17.4849, 39.2515}, % O2' 2603: {23.0899, 17.0235, 38.6827}, % H2' 2604: {22.0341, 18.0633, 41.5279}, % C3' 2605: {20.9509, 18.1709, 41.5846}, % H3' 2606: {22.7249, 19.3020, 41.2100}, % O3' 2607: {23.8580, 15.0648, 40.5757}, % N1 2608: {25.1556, 14.5982, 40.4523}, % N3 2609: {26.1047, 15.3210, 40.7448}, % C2 2610: {25.3391, 13.3315, 40.0020}, % C4 2611: {24.2974, 12.5148, 39.6749}, % C5 2612: {24.5450, 11.3410, 39.2610}, % C6 2613: u, { 2614: {22.9633, 12.9979, 39.8053}, % O2 2615: {22.8009, 14.2648, 40.2524}, % O4 2616: {26.3414, 12.9194, 39.8855}, % H3 2617: {22.1227, 12.3533, 39.5486}, % H5 2618: {21.7989, 14.6788, 40.3650}} % H6 2619: }. 2620: 2621: rU10() -> 2622: { 2623: {-0.9674, 0.1021, -0.2318, % dgf_base_tfo 2624: -0.2514, -0.2766, 0.9275, 2625: 0.0306, 0.9555, 0.2933, 2626: 27.8571, -42.1305, -24.4563}, 2627: {0.2765, -0.1121, -0.9545, % p_o3'_275_tfo 2628: -0.8297, 0.4733, -0.2959, 2629: 0.4850, 0.8737, 0.0379, 2630: -14.7774, -45.2464, 21.9088}, 2631: {0.1063, -0.6334, -0.7665, % p_o3'_180_tfo 2632: -0.5932, -0.6591, 0.4624, 2633: -0.7980, 0.4055, -0.4458, 2634: 43.7634, 4.3296, 28.4890}, 2635: {0.7136, -0.5032, -0.4873, % p_o3'_60_tfo 2636: 0.6803, 0.3317, 0.6536, 2637: -0.1673, -0.7979, 0.5791, 2638: -17.1858, 41.4390, -27.0751}, 2639: {21.3880, 15.0780, 45.5770}, % P 2640: {21.9980, 14.5500, 46.8210}, % O1P 2641: {21.1450, 14.0270, 44.5420}, % O2P 2642: {22.1250, 16.3600, 44.9460}, % O5' 2643: {23.5096, 16.1227, 44.5783}, % C5' 2644: {23.5649, 15.8588, 43.5222}, % H5' 2645: {23.9621, 15.4341, 45.2919}, % H5'' 2646: {24.2805, 17.4138, 44.7151}, % C4' 2647: {23.8509, 18.1819, 44.0720}, % H4' 2648: {24.2506, 17.8583, 46.0741}, % O4' 2649: {25.5830, 18.0320, 46.5775}, % C1' 2650: {25.8569, 19.0761, 46.4256}, % H1' 2651: {26.4410, 17.1555, 45.7033}, % C2' 2652: {26.3459, 16.1253, 46.0462}, % H2'' 2653: {27.7649, 17.5888, 45.6478}, % O2' 2654: {28.1004, 17.9719, 46.4616}, % H2' 2655: {25.7796, 17.2997, 44.3513}, % C3' 2656: {25.9478, 16.3824, 43.7871}, % H3' 2657: {26.2154, 18.4984, 43.6541}, % O3' 2658: {25.7321, 17.6281, 47.9726}, % N1 2659: {25.5136, 18.5779, 48.9560}, % N3 2660: {25.2079, 19.7276, 48.6503}, % C2 2661: {25.6482, 18.1987, 50.2518}, % C4 2662: {25.9847, 16.9266, 50.6092}, % C5 2663: {26.0918, 16.6439, 51.8416}, % C6 2664: u, { 2665: {26.2067, 15.9515, 49.5943}, % O2 2666: {26.0713, 16.3497, 48.3080}, % O4 2667: {25.4890, 18.9105, 51.0618}, % H3 2668: {26.4742, 14.9310, 49.8682}, % H5 2669: {26.2346, 15.6394, 47.4975}} % H6 2670: }. 2671: 2672: rUs() -> [rU01(),rU02(),rU03(),rU04(),rU05(),rU06(),rU07(), 2673: rU08(),rU09(),rU10()]. 2674: 2675: rG_() -> 2676: { 2677: {-0.2067, -0.0264, 0.9780, % dgf_base_tfo 2678: 0.9770, -0.0586, 0.2049, 2679: 0.0519, 0.9979, 0.0379, 2680: 1.0331, -46.8078, -36.4742}, 2681: {-0.8644, -0.4956, -0.0851, % p_o3'_275_tfo 2682: -0.0427, 0.2409, -0.9696, 2683: 0.5010, -0.8345, -0.2294, 2684: 4.0167, 54.5377, 12.4779}, 2685: {0.3706, -0.6167, 0.6945, % p_o3'_180_tfo 2686: -0.2867, -0.7872, -0.5460, 2687: 0.8834, 0.0032, -0.4686, 2688: -52.9020, 18.6313, -0.6709}, 2689: {0.4155, 0.9025, -0.1137, % p_o3'_60_tfo 2690: 0.9040, -0.4236, -0.0582, 2691: -0.1007, -0.0786, -0.9918, 2692: -7.6624, -25.2080, 49.5181}, 2693: {31.3810, 0.1400, 47.5810}, % P 2694: {29.9860, 0.6630, 47.6290}, % O1P 2695: {31.7210, -0.6460, 48.8090}, % O2P 2696: {32.4940, 1.2540, 47.2740}, % O5' 2697: {32.1610, 2.2370, 46.2560}, % C5' 2698: {31.2986, 2.8190, 46.5812}, % H5' 2699: {32.0980, 1.7468, 45.2845}, % H5'' 2700: {33.3476, 3.1959, 46.1947}, % C4' 2701: {33.2668, 3.8958, 45.3630}, % H4' 2702: {33.3799, 3.9183, 47.4216}, % O4' 2703: {34.6515, 3.7222, 48.0398}, % C1' 2704: {35.2947, 4.5412, 47.7180}, % H1' 2705: {35.1756, 2.4228, 47.4827}, % C2' 2706: {34.6778, 1.5937, 47.9856}, % H2'' 2707: {36.5631, 2.2672, 47.4798}, % O2' 2708: {37.0163, 2.6579, 48.2305}, % H2' 2709: {34.6953, 2.5043, 46.0448}, % C3' 2710: {34.5444, 1.4917, 45.6706}, % H3' 2711: {35.6679, 3.3009, 45.3487}, % O3' 2712: {37.4804, 4.0914, 52.2559}, % N1 2713: {36.9670, 4.1312, 49.9281}, % N3 2714: {37.8045, 4.2519, 50.9550}, % C2 2715: {35.7171, 3.8264, 50.3222}, % C4 2716: {35.2668, 3.6420, 51.6115}, % C5 2717: {36.2037, 3.7829, 52.6706}, % C6 2718: g, { 2719: {39.0869, 4.5552, 50.7092}, % N2 2720: {33.9075, 3.3338, 51.6102}, % N7 2721: {34.6126, 3.6358, 49.5108}, % N9 2722: {33.5805, 3.3442, 50.3425}, % C8 2723: {35.9958, 3.6512, 53.8724}, % O6 2724: {38.2106, 4.2053, 52.9295}, % H1 2725: {39.8218, 4.6863, 51.3896}, % H21 2726: {39.3420, 4.6857, 49.7407}, % H22 2727: {32.5194, 3.1070, 50.2664}} % H8 2728: }. 2729: 2730: rU_() -> 2731: { 2732: {-0.0109, 0.5907, 0.8068, % dgf_base_tfo 2733: 0.2217, -0.7853, 0.5780, 2734: 0.9751, 0.1852, -0.1224, 2735: -1.4225, -11.0956, -2.5217}, 2736: {-0.8313, -0.4738, -0.2906, % p_o3'_275_tfo 2737: 0.0649, 0.4366, -0.8973, 2738: 0.5521, -0.7648, -0.3322, 2739: 1.6833, 6.8060, -7.0011}, 2740: {0.3445, -0.7630, 0.5470, % p_o3'_180_tfo 2741: -0.4628, -0.6450, -0.6082, 2742: 0.8168, -0.0436, -0.5753, 2743: -6.8179, -3.9778, -5.9887}, 2744: {0.5855, 0.7931, -0.1682, % p_o3'_60_tfo 2745: 0.8103, -0.5790, 0.0906, 2746: -0.0255, -0.1894, -0.9816, 2747: 6.1203, -7.1051, 3.1984}, 2748: {2.6760, -8.4960, 3.2880}, % P 2749: {1.4950, -7.6230, 3.4770}, % O1P 2750: {2.9490, -9.4640, 4.3740}, % O2P 2751: {3.9730, -7.5950, 3.0340}, % O5' 2752: {5.2430, -8.2420, 2.8260}, % C5' 2753: {5.1974, -8.8497, 1.9223}, % H5' 2754: {5.5548, -8.7348, 3.7469}, % H5'' 2755: {6.3140, -7.2060, 2.5510}, % C4' 2756: {5.8744, -6.2116, 2.4731}, % H4' 2757: {7.2798, -7.2260, 3.6420}, % O4' 2758: {8.5733, -6.9410, 3.1329}, % C1' 2759: {8.9047, -6.0374, 3.6446}, % H1' 2760: {8.4429, -6.6596, 1.6327}, % C2' 2761: {9.2880, -7.1071, 1.1096}, % H2'' 2762: {8.2502, -5.2799, 1.4754}, % O2' 2763: {8.7676, -4.7284, 2.0667}, % H2' 2764: {7.1642, -7.4416, 1.3021}, % C3' 2765: {7.4125, -8.5002, 1.2260}, % H3' 2766: {6.5160, -6.9772, 0.1267}, % O3' 2767: {9.4531, -8.1107, 3.4087}, % N1 2768: {11.5931, -9.0015, 3.6357}, % N3 2769: {10.8101, -7.8950, 3.3748}, % C2 2770: {11.1439, -10.2744, 3.9206}, % C4 2771: {9.7056, -10.4026, 3.9332}, % C5 2772: {8.9192, -9.3419, 3.6833}, % C6 2773: u, { 2774: {11.3013, -6.8063, 3.1326}, % O2 2775: {11.9431, -11.1876, 4.1375}, % O4 2776: {12.5840, -8.8673, 3.6158}, % H3 2777: {9.2891, -11.2898, 4.1313}, % H5 2778: {7.9263, -9.4537, 3.6977}} % H6 2779: }. 2780: 2781: 2782: % -- PARTIAL INSTANTIATIONS -------------------------------------------------- 2783: 2784: %var ::= {Int, Tfo, Nuc} 2785: 2786: absolute_pos({_I,T,_N}, P) -> tfo_apply(T,P). 2787: 2788: atom_pos(Atom, {I,T,N}) -> 2789: absolute_pos({I,T,N}, p_apply(Atom, N)). 2790: 2791: get_var(Id,[{Id,T,N}|_]) -> {Id,T,N}; 2792: get_var(Id,[_|Lst]) -> get_var(Id,Lst). 2793: 2794: % make_relative_nuc(T, 2795: % { 2796: % Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2797: % P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2798: % C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2799: % a, {N6,N7,N9,C8,H2,H61,H62,H8} 2800: % }) -> 2801: % { 2802: % Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2803: % tfo_apply(T, P), 2804: % tfo_apply(T, O1p), 2805: % tfo_apply(T, O2p), 2806: % tfo_apply(T, O5_), 2807: % tfo_apply(T, C5_), 2808: % tfo_apply(T, H5_), 2809: % tfo_apply(T, H5__), 2810: % tfo_apply(T, C4_), 2811: % tfo_apply(T, H4_), 2812: % tfo_apply(T, O4_), 2813: % tfo_apply(T, C1_), 2814: % tfo_apply(T, H1_), 2815: % tfo_apply(T, C2_), 2816: % tfo_apply(T, H2__), 2817: % tfo_apply(T, O2_), 2818: % tfo_apply(T, H2_), 2819: % tfo_apply(T, C3_), 2820: % tfo_apply(T, H3_), 2821: % tfo_apply(T, O3_), 2822: % tfo_apply(T, N1), 2823: % tfo_apply(T, N3), 2824: % tfo_apply(T, C2), 2825: % tfo_apply(T, C4), 2826: % tfo_apply(T, C5), 2827: % tfo_apply(T, C6), 2828: % a, { 2829: % tfo_apply(T, N6), 2830: % tfo_apply(T, N7), 2831: % tfo_apply(T, N9), 2832: % tfo_apply(T, C8), 2833: % tfo_apply(T, H2), 2834: % tfo_apply(T, H61), 2835: % tfo_apply(T, H62), 2836: % tfo_apply(T, H8)} 2837: % }; 2838: 2839: % make_relative_nuc(T, 2840: % { 2841: % Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2842: % P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2843: % C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2844: % c, {N4,O2,H41,H42,H5,H6} 2845: % }) -> 2846: % { 2847: % Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2848: % tfo_apply(T, P), 2849: % tfo_apply(T, O1p), 2850: % tfo_apply(T, O2p), 2851: % tfo_apply(T, O5_), 2852: % tfo_apply(T, C5_), 2853: % tfo_apply(T, H5_), 2854: % tfo_apply(T, H5__), 2855: % tfo_apply(T, C4_), 2856: % tfo_apply(T, H4_), 2857: % tfo_apply(T, O4_), 2858: % tfo_apply(T, C1_), 2859: % tfo_apply(T, H1_), 2860: % tfo_apply(T, C2_), 2861: % tfo_apply(T, H2__), 2862: % tfo_apply(T, O2_), 2863: % tfo_apply(T, H2_), 2864: % tfo_apply(T, C3_), 2865: % tfo_apply(T, H3_), 2866: % tfo_apply(T, O3_), 2867: % tfo_apply(T, N1), 2868: % tfo_apply(T, N3), 2869: % tfo_apply(T, C2), 2870: % tfo_apply(T, C4), 2871: % tfo_apply(T, C5), 2872: % tfo_apply(T, C6), 2873: % c, { 2874: % tfo_apply(T, N4), 2875: % tfo_apply(T, O2), 2876: % tfo_apply(T, H41), 2877: % tfo_apply(T, H42), 2878: % tfo_apply(T, H5), 2879: % tfo_apply(T, H6)} 2880: % }; 2881: 2882: % make_relative_nuc(T, 2883: % { 2884: % Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2885: % P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2886: % C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2887: % g, {N2,N7,N9,C8,O6,H1,H21,H22,H8} 2888: % }) -> 2889: % { 2890: % Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2891: % tfo_apply(T, P), 2892: % tfo_apply(T, O1p), 2893: % tfo_apply(T, O2p), 2894: % tfo_apply(T, O5_), 2895: % tfo_apply(T, C5_), 2896: % tfo_apply(T, H5_), 2897: % tfo_apply(T, H5__), 2898: % tfo_apply(T, C4_), 2899: % tfo_apply(T, H4_), 2900: % tfo_apply(T, O4_), 2901: % tfo_apply(T, C1_), 2902: % tfo_apply(T, H1_), 2903: % tfo_apply(T, C2_), 2904: % tfo_apply(T, H2__), 2905: % tfo_apply(T, O2_), 2906: % tfo_apply(T, H2_), 2907: % tfo_apply(T, C3_), 2908: % tfo_apply(T, H3_), 2909: % tfo_apply(T, O3_), 2910: % tfo_apply(T, N1), 2911: % tfo_apply(T, N3), 2912: % tfo_apply(T, C2), 2913: % tfo_apply(T, C4), 2914: % tfo_apply(T, C5), 2915: % tfo_apply(T, C6), 2916: % g, { 2917: % tfo_apply(T, N2), 2918: % tfo_apply(T, N7), 2919: % tfo_apply(T, N9), 2920: % tfo_apply(T, C8), 2921: % tfo_apply(T, O6), 2922: % tfo_apply(T, H1), 2923: % tfo_apply(T, H21), 2924: % tfo_apply(T, H22), 2925: % tfo_apply(T, H8)} 2926: % }; 2927: 2928: % make_relative_nuc(T, 2929: % { 2930: % Dgf_base_tfo,P_o3__275_tfo,P_o3__180_tfo,P_o3__60_tfo, 2931: % P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 2932: % C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 2933: % u, {O2,O4,H3,H5,H6} 2934: % }) -> 2935: % { 2936: % Dgf_base_tfo, P_o3__275_tfo, P_o3__180_tfo, P_o3__60_tfo, 2937: % tfo_apply(T, P), 2938: % tfo_apply(T, O1p), 2939: % tfo_apply(T, O2p), 2940: % tfo_apply(T, O5_), 2941: % tfo_apply(T, C5_), 2942: % tfo_apply(T, H5_), 2943: % tfo_apply(T, H5__), 2944: % tfo_apply(T, C4_), 2945: % tfo_apply(T, H4_), 2946: % tfo_apply(T, O4_), 2947: % tfo_apply(T, C1_), 2948: % tfo_apply(T, H1_), 2949: % tfo_apply(T, C2_), 2950: % tfo_apply(T, H2__), 2951: % tfo_apply(T, O2_), 2952: % tfo_apply(T, H2_), 2953: % tfo_apply(T, C3_), 2954: % tfo_apply(T, H3_), 2955: % tfo_apply(T, O3_), 2956: % tfo_apply(T, N1), 2957: % tfo_apply(T, N3), 2958: % tfo_apply(T, C2), 2959: % tfo_apply(T, C4), 2960: % tfo_apply(T, C5), 2961: % tfo_apply(T, C6), 2962: % u, { 2963: % tfo_apply(T, O2), 2964: % tfo_apply(T, O4), 2965: % tfo_apply(T, H3), 2966: % tfo_apply(T, H5), 2967: % tfo_apply(T, H6)} 2968: % }. 2969: 2970: % -- SEARCH ------------------------------------------------------------------ 2971: 2972: % Sequential backtracking algorithm 2973: 2974: search(Partial_inst,[],_) -> 2975: [Partial_inst]; 2976: search(Partial_inst,[{F,Arg0,Arg1}|T],Constraint) -> 2977: try_assignments(p_apply(F, Arg0,Arg1,Partial_inst), 2978: Constraint, 2979: Partial_inst, 2980: T); 2981: search(Partial_inst,[{F,Arg0,Arg1,Arg2}|T],Constraint) -> 2982: try_assignments(p_apply(F, Arg0,Arg1,Arg2,Partial_inst), 2983: Constraint, 2984: Partial_inst, 2985: T). 2986: 2987: try_assignments([],_,_,_) -> []; 2988: try_assignments([V|Vs], Constraint, Partial_inst,T) -> 2989: case p_apply(Constraint, V, Partial_inst) of 2990: true -> append(search([V|Partial_inst],T,Constraint), 2991: try_assignments(Vs, Constraint, Partial_inst,T)); 2992: _ -> try_assignments(Vs, Constraint, Partial_inst,T) 2993: end. 2994: 2995: 2996: % -- DOMAINS ----------------------------------------------------------------- 2997: 2998: % Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG 2999: % 3000: % Secondary structure: strand A CUGCCACGUCUG 3001: % |||||| 3002: % GACGGUGCAGAC strand B 3003: % 3004: % Tertiary structure: 3005: % 3006: % 5' end of strand A C1----G12 3' end of strand B 3007: % U2-------A11 3008: % G3-------C10 3009: % C4-----G9 3010: % C5---G8 3011: % A6 3012: % G6-C7 3013: % C5----G8 3014: % A4-------U9 3015: % G3--------C10 3016: % A2-------U11 3017: % 5' end of strand B C1----G12 3' end of strand A 3018: % 3019: % "helix", "stacked" and "connected" describe the spatial relationship 3020: % between two consecutive nucleotides. E.g. the nucleotides C1 and U2 3021: % from the strand A. 3022: % 3023: % "wc" (stands for Watson-Crick and is a type of base-pairing), 3024: % and "wc-dumas" describe the spatial relationship between 3025: % nucleotides from two chains that are growing in opposite directions. 3026: % E.g. the nucleotides C1 from strand A and G12 from strand B. 3027: 3028: % Dynamic Domains 3029: 3030: % Given, 3031: % "ref" a nucleotide which is already positioned, 3032: % "nuc" the nucleotide to be placed, 3033: % and "tfo" a transformation matrix which expresses the desired 3034: % relationship between "ref" and "nuc", 3035: % the function "dgf-base" computes the transformation matrix that 3036: % places the nucleotide "nuc" in the given relationship to "ref". 3037: 3038: dgf_base(Tfo, V, Nuc) -> 3039: {_I,_T,N} = V, 3040: tfo_combine(nuc_dgf_base_tfo(Nuc), 3041: tfo_combine(Tfo,tfo_inv_ortho(process_type(type(N),V)))). 3042: 3043: process_type(a,V) -> 3044: tfo_align(atom_pos(nuc_C1_, V),atom_pos(rA_N9, V),atom_pos(nuc_C4, V)); 3045: process_type(c,V) -> 3046: tfo_align(atom_pos(nuc_C1_, V),atom_pos(nuc_N1, V),atom_pos(nuc_C2, V)); 3047: process_type(g,V) -> 3048: tfo_align(atom_pos(nuc_C1_, V),atom_pos(rG_N9, V),atom_pos(nuc_C4, V)); 3049: process_type(_,V) -> 3050: tfo_align(atom_pos(nuc_C1_, V),atom_pos(nuc_N1, V),atom_pos(nuc_C2, V)). 3051: 3052: 3053: % Placement of first nucleotide. 3054: 3055: reference(Nuc,I,_) -> 3056: [{I,tfo_id(),Nuc}]. 3057: 3058: % The transformation matrix for wc is from: 3059: % 3060: % Chandrasekaran R. et al (1989) A Re-Examination of the Crystal 3061: % Structure of A-DNA Using Fiber Diffraction Data. J. Biomol. 3062: % Struct. & Dynamics 6(6):1189-1202. 3063: 3064: wc_tfo() -> 3065: { 3066: -1.0000, 0.0028, -0.0019, 3067: 0.0028, 0.3468, -0.9379, 3068: -0.0019, -0.9379, -0.3468, 3069: -0.0080, 6.0730, 8.7208 3070: }. 3071: 3072: wc(Nuc,I,J,Partial_inst) -> 3073: [{I,dgf_base(wc_tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3074: 3075: wc_dumas_tfo() -> 3076: { 3077: -0.9737, -0.1834, 0.1352, 3078: -0.1779, 0.2417, -0.9539, 3079: 0.1422, -0.9529, -0.2679, 3080: 0.4837, 6.2649, 8.0285 3081: }. 3082: 3083: wc_dumas(Nuc,I,J,Partial_inst) -> 3084: [{I,dgf_base(wc_dumas_tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3085: 3086: helix5__tfo() -> 3087: { 3088: 0.9886, -0.0961, 0.1156, 3089: 0.1424, 0.8452, -0.5152, 3090: -0.0482, 0.5258, 0.8492, 3091: -3.8737, 0.5480, 3.8024 3092: }. 3093: 3094: helix5_(Nuc,I,J,Partial_inst) -> 3095: [{I,dgf_base(helix5__tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3096: 3097: helix3__tfo() -> 3098: { 3099: 0.9886, 0.1424, -0.0482, 3100: -0.0961, 0.8452, 0.5258, 3101: 0.1156, -0.5152, 0.8492, 3102: 3.4426, 2.0474, -3.7042 3103: }. 3104: 3105: helix3_(Nuc,I,J,Partial_inst) -> 3106: [{I,dgf_base(helix3__tfo(),get_var(J,Partial_inst),Nuc),Nuc}]. 3107: 3108: g37_a38_tfo() -> 3109: { 3110: 0.9991, 0.0164, -0.0387, 3111: -0.0375, 0.7616, -0.6470, 3112: 0.0189, 0.6478, 0.7615, 3113: -3.3018, 0.9975, 2.5585 3114: }. 3115: 3116: g37_a38(Nuc,I,J,Partial_inst) -> 3117: {I,dgf_base(g37_a38_tfo(),get_var(J,Partial_inst),Nuc),Nuc}. 3118: 3119: stacked5_(Nuc,I,J,Partial_inst) -> 3120: [g37_a38(Nuc,I,J,Partial_inst) | helix5_(Nuc,I,J,Partial_inst)]. 3121: 3122: a38_g37_tfo() -> 3123: { 3124: 0.9991, -0.0375, 0.0189, 3125: 0.0164, 0.7616, 0.6478, 3126: -0.0387, -0.6470, 0.7615, 3127: 3.3819, 0.7718, -2.5321 3128: }. 3129: 3130: a38_g37(Nuc,I,J,Partial_inst) -> 3131: {I,dgf_base(a38_g37_tfo(),get_var(J,Partial_inst),Nuc),Nuc}. 3132: 3133: stacked3_(Nuc,I,J,Partial_inst) -> 3134: [a38_g37(Nuc,I,J,Partial_inst) | helix3_(Nuc,I,J,Partial_inst)]. 3135: 3136: p_o3_(Nucs,I,J,Partial_inst) -> 3137: generate([],Nucs,I,J,Partial_inst). 3138: 3139: 3140: generate(Domains,[],_,_,_) -> 3141: Domains; 3142: generate(Domains,[N|Ns],I,J,Partial_inst) -> 3143: Ref = get_var(J,Partial_inst), 3144: Align = tfo_inv_ortho(tfo_align(atom_pos(nuc_O3_,Ref), 3145: atom_pos(nuc_C3_,Ref), 3146: atom_pos(nuc_C4_,Ref))), 3147: generate([{I,tfo_combine(nuc_p_o3__60_tfo(N),Align),N}, 3148: {I,tfo_combine(nuc_p_o3__180_tfo(N),Align),N}, 3149: {I,tfo_combine(nuc_p_o3__275_tfo(N),Align),N} | Domains], 3150: Ns,I,J,Partial_inst). 3151: 3152: 3153: % -- PROBLEM STATEMENT ------------------------------------------------------- 3154: 3155: % Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c 3156: 3157: % anticodon_domains() -> 3158: % [ 3159: % {reference, rC(), 27}, 3160: % {helix5_, rC(), 28, 27}, 3161: % {helix5_, rA(), 29, 28}, 3162: % {helix5_, rG(), 30, 29}, 3163: % {helix5_, rA(), 31, 30}, 3164: % {wc, rU(), 39, 31}, 3165: % {helix5_, rC(), 40, 39}, 3166: % {helix5_, rU(), 41, 40}, 3167: % {helix5_, rG(), 42, 41}, 3168: % {helix5_, rG(), 43, 42}, 3169: % {stacked3_, rA(), 38, 39}, 3170: % {stacked3_, rG(), 37, 38}, 3171: % {stacked3_, rA(), 36, 37}, 3172: % {stacked3_, rA(), 35, 36}, 3173: % {stacked3_, rG(), 34, 35}, %<-. Distance 3174: % {p_o3_, rCs(), 32, 31}, % | Constraint 3175: % {p_o3_, rUs(), 33, 32} %<-' 3.0 Angstroms 3176: % ]. 3177: 3178: % Anticodon constraint 3179: 3180: anticodon_constraint({33,T,N},Partial_inst) -> 3181: check0(dist(34,{33,T,N},Partial_inst)); 3182: anticodon_constraint(_,_) -> true. 3183: 3184: check0(Dist) when is_float(Dist), Dist =< 3.0 -> true; 3185: check0(_) -> false. 3186: 3187: dist(J,V,Partial_inst) -> 3188: pt_dist(atom_pos(nuc_P, get_var(J,Partial_inst)), 3189: atom_pos(nuc_O3_,V)). 3190: 3191: % anticodon() -> search([], anticodon_domains(), anticodon_constraint). 3192: 3193: % Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b 3194: pseudoknot_domains() -> 3195: [ 3196: {reference, rA(), 23}, 3197: {wc_dumas, rU(), 8, 23}, 3198: {helix3_, rG(), 22, 23}, 3199: {wc_dumas, rC(), 9, 22}, 3200: {helix3_, rG(), 21, 22}, 3201: {wc_dumas, rC(), 10, 21}, 3202: {helix3_, rC(), 20, 21}, 3203: {wc_dumas, rG(), 11, 20}, 3204: {helix3_, rU_(), 19, 20}, %<-. 3205: {wc_dumas, rA(), 12, 19}, % | Distance 3206: % % | Constraint 3207: % Helix 1 % | 4.0 Angstroms 3208: {helix3_, rC(), 3, 19}, % | 3209: {wc_dumas, rG(), 13, 3}, % | 3210: {helix3_, rC(), 2, 3}, % | 3211: {wc_dumas, rG(), 14, 2}, % | 3212: {helix3_, rC(), 1, 2}, % | 3213: {wc_dumas, rG_(), 15, 1}, % | 3214: % % | 3215: % L2 LOOP % | 3216: {p_o3_, rUs(), 16, 15}, % | 3217: {p_o3_, rCs(), 17, 16}, % | 3218: {p_o3_, rAs(), 18, 17}, %<-' 3219: % 3220: % L1 LOOP 3221: {helix3_, rU(), 7, 8}, %<-. 3222: {p_o3_, rCs(), 4, 3}, % | Constraint 3223: {stacked5_, rU(), 5, 4}, % | 4.5 Angstroms 3224: {stacked5_, rC(), 6, 5} %<-' 3225: ]. 3226: 3227: % Pseudoknot constraint 3228: 3229: pseudoknot_constraint({18,T,N}, Partial_inst) -> 3230: check1(dist(19, {18,T,N}, Partial_inst)); 3231: pseudoknot_constraint({6,T,N}, Partial_inst) -> 3232: check2(dist(7, {6,T,N}, Partial_inst)); 3233: pseudoknot_constraint(_,_) -> true. 3234: 3235: check1(Dist) when is_float(Dist), Dist =< 4.0 -> true; 3236: check1(_) -> false. 3237: 3238: check2(Dist) when is_float(Dist), Dist =< 4.5 -> true; 3239: check2(_) -> false. 3240: 3241: pseudoknot() -> search([], pseudoknot_domains(), pseudoknot_constraint). 3242: 3243: % -- TESTING ----------------------------------------------------------------- 3244: 3245: list_of_atoms(N) -> 3246: append(list_of_common_atoms(N),list_of_specific_atoms(N)). 3247: 3248: list_of_common_atoms 3249: ({ 3250: _,_,_,_, 3251: P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 3252: C3_,H3_,O3_,N1,N3,C2,C4,C5,C6, 3253: _,_ 3254: }) -> 3255: [P,O1p,O2p,O5_,C5_,H5_,H5__,C4_,H4_,O4_,C1_,H1_,C2_,H2__,O2_,H2_, 3256: C3_,H3_,O3_,N1,N3,C2,C4,C5,C6]. 3257: 3258: list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3259: _,_,_,_,_,_,_,_,_,_, 3260: _,_,_,_,_,_,_,_,_,a, 3261: {N6,N7,N9,C8,H2,H61,H62,H8}}) -> 3262: [N6,N7,N9,C8,H2,H61,H62,H8]; 3263: list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3264: _,_,_,_,_,_,_,_,_,_, 3265: _,_,_,_,_,_,_,_,_,c, 3266: {N4,O2,H41,H42,H5,H6}}) -> 3267: [N4,O2,H41,H42,H5,H6]; 3268: list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3269: _,_,_,_,_,_,_,_,_,_, 3270: _,_,_,_,_,_,_,_,_,g, 3271: {N2,N7,N9,C8,O6,H1,H21,H22,H8}}) -> 3272: [N2,N7,N9,C8,O6,H1,H21,H22,H8]; 3273: list_of_specific_atoms({_,_,_,_,_,_,_,_,_,_, 3274: _,_,_,_,_,_,_,_,_,_, 3275: _,_,_,_,_,_,_,_,_,u, 3276: {O2,O4,H3,H5,H6}}) -> 3277: [O2,O4,H3,H5,H6]. 3278: 3279: var_most_distant_atom(V) -> 3280: {_,_,N} = V, 3281: maximum(map(distance,V,list_of_atoms(N))). 3282: 3283: distance(V,P) -> 3284: {X,Y,Z} = absolute_pos(V,P), 3285: distance(X,Y,Z). 3286: 3287: distance(X,Y,Z) when is_float(X), is_float(Y), is_float(Z) -> 3288: math:sqrt(X * X + Y * Y + Z * Z). 3289: 3290: sol_most_distant_atom(S) -> 3291: maximum(map(var_most_distant_atom,S)). 3292: 3293: most_distant_atom(Sols) -> 3294: maximum(map(sol_most_distant_atom, Sols)). 3295: 3296: maximum([H|T]) -> 3297: max1(T,H). 3298: 3299: max1([H|T],M) when is_float(H), is_float(M), H > M -> 3300: max1(T,H); 3301: max1([_|T],M) -> 3302: max1(T,M); 3303: max1([],M) -> M. 3304: 3305: map(_Func,[]) -> []; 3306: map(Func,[H|T]) -> 3307: [p_apply(Func,H) | map(Func, T)]. 3308: 3309: map(_Func,_Arg,[]) -> []; 3310: map(Func,Arg,[H|T]) -> 3311: [p_apply(Func,Arg,H) | map(Func,Arg,T)]. 3312: 3313: % p_apply implements higher order functions 3314: p_apply(sol_most_distant_atom, S) -> sol_most_distant_atom(S); 3315: p_apply(var_most_distant_atom, V) -> var_most_distant_atom(V); 3316: p_apply(nuc_C1_, X) -> nuc_C1_(X); 3317: p_apply(nuc_C2, X) -> nuc_C2(X); 3318: p_apply(nuc_C3_, X) -> nuc_C3_(X); 3319: p_apply(nuc_C4, X) -> nuc_C4(X); 3320: p_apply(nuc_C4_, X) -> nuc_C4_(X); 3321: p_apply(nuc_N1, X) -> nuc_N1(X); 3322: p_apply(nuc_O3_, X) -> nuc_O3_(X); 3323: p_apply(nuc_P, X) -> nuc_P(X); 3324: p_apply(nuc_dgf_base_tfo, X) -> nuc_dgf_base_tfo(X); 3325: p_apply(nuc_p_o3__180_tfo, X) -> nuc_p_o3__180_tfo(X); 3326: p_apply(nuc_p_o3__275_tfo, X) -> nuc_p_o3__275_tfo(X); 3327: p_apply(nuc_p_o3__60_tfo, X) -> nuc_p_o3__60_tfo(X); 3328: p_apply(rA_N9, X) -> rA_N9(X); 3329: p_apply(rG_N9, X) -> rG_N9(X). 3330: 3331: p_apply(anticodon_constraint, V, P) -> anticodon_constraint(V, P); 3332: p_apply(pseudoknot_constraint, V, P) -> pseudoknot_constraint(V, P); 3333: p_apply(distance, V, P) -> distance(V, P). 3334: 3335: p_apply(reference, A1, A2, A3) -> reference(A1, A2, A3). 3336: 3337: p_apply(helix5_, A1, A2, A3, A4) -> helix5_(A1, A2, A3, A4); 3338: p_apply(wc, A1, A2, A3, A4) -> wc(A1, A2, A3, A4); 3339: p_apply(stacked3_, A1, A2, A3, A4) -> stacked3_(A1, A2, A3, A4); 3340: p_apply(p_o3_, A1, A2, A3, A4) -> p_o3_(A1, A2, A3, A4); 3341: p_apply(wc_dumas, A1, A2, A3, A4) -> wc_dumas(A1, A2, A3, A4); 3342: p_apply(helix3_, A1, A2, A3, A4) -> helix3_(A1, A2, A3, A4); 3343: p_apply(stacked5_, A1, A2, A3, A4) -> stacked5_(A1, A2, A3, A4). 3344: 3345: loop(0,R) -> R; 3346: loop(N,_) -> loop(N-1,most_distant_atom(pseudoknot())).