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Merge commit 'ocaml3102'
[ocaml.git] / test / nucleic.ml
blobe3adfd6228d58dc8e37c81ea0973150418be52d9
1 (***********************************************************************)
2 (* *)
3 (* Objective Caml *)
4 (* *)
5 (* Xavier Leroy, projet Cristal, INRIA Rocquencourt *)
6 (* *)
7 (* Copyright 1996 Institut National de Recherche en Informatique et *)
8 (* en Automatique. All rights reserved. This file is distributed *)
9 (* under the terms of the Q Public License version 1.0. *)
10 (* *)
11 (***********************************************************************)
12
13 (* $Id$ *)
14
15 (* Use floating-point arithmetic *)
16
17 external (+) : float -> float -> float = "%addfloat"
18 external (-) : float -> float -> float = "%subfloat"
19 external ( * ) : float -> float -> float = "%mulfloat"
20 external (/) : float -> float -> float = "%divfloat"
21
22 (* -- MATH UTILITIES --------------------------------------------------------*)
23
24 let constant_pi = 3.14159265358979323846
25 let constant_minus_pi = -3.14159265358979323846
26 let constant_pi2 = 1.57079632679489661923
27 let constant_minus_pi2 = -1.57079632679489661923
28
29 (* -- POINTS ----------------------------------------------------------------*)
30
31 type pt = { x : float; y : float; z : float }
32
33 let
34 pt_sub p1 p2
35 = { x = p1.x - p2.x; y = p1.y - p2.y; z = p1.z - p2.z }
36
37 let
38 pt_dist p1 p2
39 = let dx = p1.x - p2.x
40 and dy = p1.y - p2.y
41 and dz = p1.z - p2.z
42 in
43 sqrt ((dx * dx) + (dy * dy) + (dz * dz))
44
45 let
46 pt_phi p
47 = let b = atan2 p.x p.z
48 in
49 atan2 ((cos b) * p.z + (sin b) * p.x) p.y
50
51 let
52 pt_theta p
53 = atan2 p.x p.z
54
55 (* -- COORDINATE TRANSFORMATIONS --------------------------------------------*)
56
57 (*
58 The notation for the transformations follows "Paul, R.P. (1981) Robot
59 Manipulators. MIT Press." with the exception that our transformation
60 matrices don't have the perspective terms and are the transpose of
61 Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
62 Solid Modeling, Computer Science Press" Appendix A.
63
64 The components of a transformation matrix are named like this:
65
66 a b c
67 d e f
68 g h i
69 tx ty tz
70
71 The components tx, ty, and tz are the translation vector.
72 *)
73
74 type tfo =
75 {a: float; b: float; c: float;
76 d: float; e: float; f: float;
77 g: float; h: float; i: float;
78 tx: float; ty: float; tz: float}
79
80 let tfo_id =
81 {a=1.0; b=0.0; c=0.0;
82 d=0.0; e=1.0; f=0.0;
83 g=0.0; h=0.0; i=1.0;
84 tx=0.0; ty=0.0; tz=0.0}
85
86 (*
87 The function "tfo-apply" multiplies a transformation matrix, tfo, by a
88 point vector, p. The result is a new point.
89 *)
90
91 let
92 tfo_apply t p
93 = { x = ((p.x * t.a) + (p.y * t.d) + (p.z * t.g) + t.tx);
94 y = ((p.x * t.b) + (p.y * t.e) + (p.z * t.h) + t.ty);
95 z = ((p.x * t.c) + (p.y * t.f) + (p.z * t.i) + t.tz) }
96
97 (*
98 The function "tfo-combine" multiplies two transformation matrices A and B.
99 The result is a new matrix which cumulates the transformations described
100 by A and B.
101 *)
102
103 let
104 tfo_combine a b =
105 (* <HAND_CSE> *)
106 (* Hand elimination of common subexpressions.
107 Assumes lots of float registers (32 is perfect, 16 still OK).
108 Loses on the I386, of course. *)
109 let a_a = a.a and a_b = a.b and a_c = a.c and a_d = a.d
110 and a_e = a.e and a_f = a.f and a_g = a.g and a_h = a.h
111 and a_i = a.i and a_tx = a.tx and a_ty = a.ty and a_tz = a.tz
112 and b_a = b.a and b_b = b.b and b_c = b.c and b_d = b.d
113 and b_e = b.e and b_f = b.f and b_g = b.g and b_h = b.h
114 and b_i = b.i and b_tx = b.tx and b_ty = b.ty and b_tz = b.tz in
115 { a = ((a_a * b_a) + (a_b * b_d) + (a_c * b_g));
116 b = ((a_a * b_b) + (a_b * b_e) + (a_c * b_h));
117 c = ((a_a * b_c) + (a_b * b_f) + (a_c * b_i));
118 d = ((a_d * b_a) + (a_e * b_d) + (a_f * b_g));
119 e = ((a_d * b_b) + (a_e * b_e) + (a_f * b_h));
120 f = ((a_d * b_c) + (a_e * b_f) + (a_f * b_i));
121 g = ((a_g * b_a) + (a_h * b_d) + (a_i * b_g));
122 h = ((a_g * b_b) + (a_h * b_e) + (a_i * b_h));
123 i = ((a_g * b_c) + (a_h * b_f) + (a_i * b_i));
124 tx = ((a_tx * b_a) + (a_ty * b_d) + (a_tz * b_g) + b_tx);
125 ty = ((a_tx * b_b) + (a_ty * b_e) + (a_tz * b_h) + b_ty);
126 tz = ((a_tx * b_c) + (a_ty * b_f) + (a_tz * b_i) + b_tz)
127 }
128 (* </HAND_CSE> *)
129 (* Original without CSE *)
130 (* <NO_CSE> *) (***
131 { a = ((a.a * b.a) + (a.b * b.d) + (a.c * b.g));
132 b = ((a.a * b.b) + (a.b * b.e) + (a.c * b.h));
133 c = ((a.a * b.c) + (a.b * b.f) + (a.c * b.i));
134 d = ((a.d * b.a) + (a.e * b.d) + (a.f * b.g));
135 e = ((a.d * b.b) + (a.e * b.e) + (a.f * b.h));
136 f = ((a.d * b.c) + (a.e * b.f) + (a.f * b.i));
137 g = ((a.g * b.a) + (a.h * b.d) + (a.i * b.g));
138 h = ((a.g * b.b) + (a.h * b.e) + (a.i * b.h));
139 i = ((a.g * b.c) + (a.h * b.f) + (a.i * b.i));
140 tx = ((a.tx * b.a) + (a.ty * b.d) + (a.tz * b.g) + b.tx);
141 ty = ((a.tx * b.b) + (a.ty * b.e) + (a.tz * b.h) + b.ty);
142 tz = ((a.tx * b.c) + (a.ty * b.f) + (a.tz * b.i) + b.tz)
143 }
144 ***) (* </NO_CSE> *)
145
146 (*
147 The function "tfo-inv-ortho" computes the inverse of a homogeneous
148 transformation matrix.
149 *)
150
151 let
152 tfo_inv_ortho t =
153 { a = t.a; b = t.d; c = t.g;
154 d = t.b; e = t.e; f = t.h;
155 g = t.c; h = t.f; i = t.i;
156 tx = (-.((t.a * t.tx) + (t.b * t.ty) + (t.c * t.tz)));
157 ty = (-.((t.d * t.tx) + (t.e * t.ty) + (t.f * t.tz)));
158 tz = (-.((t.g * t.tx) + (t.h * t.ty) + (t.i * t.tz)))
159 }
160
161 (*
162 Given three points p1, p2, and p3, the function "tfo-align" computes
163 a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
164 mapped to the Y axis and p3 gets mapped to the YZ plane.
165 *)
166
167 let
168 tfo_align p1 p2 p3
169 = let x31 = p3.x - p1.x in
170 let y31 = p3.y - p1.y in
171 let z31 = p3.z - p1.z in
172 let rotpy = pt_sub p2 p1 in
173 let phi = pt_phi rotpy in
174 let theta = pt_theta rotpy in
175 let sinp = sin phi in
176 let sint = sin theta in
177 let cosp = cos phi in
178 let cost = cos theta in
179 let sinpsint = sinp * sint in
180 let sinpcost = sinp * cost in
181 let cospsint = cosp * sint in
182 let cospcost = cosp * cost in
183 let rotpz =
184 { x = ((cost * x31) - (sint * z31));
185 y = ((sinpsint * x31) + (cosp * y31) + (sinpcost * z31));
186 z = ((cospsint * x31) + (-.(sinp * y31)) + (cospcost * z31)) } in
187 let rho = pt_theta rotpz in
188 let cosr = cos rho in
189 let sinr = sin rho in
190 let x = (-.(p1.x * cost)) + (p1.z * sint) in
191 let y = ((-.(p1.x * sinpsint)) - (p1.y * cosp)) - (p1.z * sinpcost) in
192 let z = ((-.(p1.x * cospsint) + (p1.y * sinp))) - (p1.z * cospcost) in
193 { a = ((cost * cosr) - (cospsint * sinr));
194 b = sinpsint;
195 c = ((cost * sinr) + (cospsint * cosr));
196 d = (sinp * sinr);
197 e = cosp;
198 f = (-.(sinp * cosr));
199 g = ((-.(sint * cosr)) - (cospcost * sinr));
200 h = sinpcost;
201 i = ((-.(sint * sinr) + (cospcost * cosr)));
202 tx = ((x * cosr) - (z * sinr));
203 ty = y;
204 tz = ((x * sinr + (z * cosr)))
205 }
206
207 (* -- NUCLEIC ACID CONFORMATIONS DATA BASE ----------------------------------*)
208
209 (*
210 Numbering of atoms follows the paper:
211
212 IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
213 (1983) Abbreviations and Symbols for the Description of
214 Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
215 9-15.
216 *)
217
218 (* Define remaining atoms for each nucleotide type. *)
219
220 type nuc_specific =
221 A of pt*pt*pt*pt*pt*pt*pt*pt
222 | C of pt*pt*pt*pt*pt*pt
223 | G of pt*pt*pt*pt*pt*pt*pt*pt*pt
224 | U of pt*pt*pt*pt*pt
225
226 (*
227 A n6 n7 n9 c8 h2 h61 h62 h8
228 C n4 o2 h41 h42 h5 h6
229 G n2 n7 n9 c8 o6 h1 h21 h22 h8
230 U o2 o4 h3 h5 h6
231 *)
232
233 (* Define part common to all 4 nucleotide types. *)
234
235 type nuc =
236 N of tfo*tfo*tfo*tfo*
237 pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
238 pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
239 pt*nuc_specific
240
241 (*
242 dgf_base_tfo ; defines the standard position for wc and wc_dumas
243 p_o3'_275_tfo ; defines the standard position for the connect function
244 p_o3'_180_tfo
245 p_o3'_60_tfo
246 p o1p o2p o5' c5' h5' h5'' c4' h4' o4' c1' h1' c2' h2'' o2' h2' c3'
247 h3' o3' n1 n3 c2 c4 c5 c6
248 *)
249
250 let is_A = function
251 N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
252 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
253 c3',h3',o3',n1,n3,c2,c4,c5,c6,A(_,_,_,_,_,_,_,_)) -> true
254 | _ -> false
255
256 let is_C = function
257 N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
258 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
259 c3',h3',o3',n1,n3,c2,c4,c5,c6,C(_,_,_,_,_,_)) -> true
260 | _ -> false
261
262 let is_G = function
263 N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
264 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
265 c3',h3',o3',n1,n3,c2,c4,c5,c6,G(_,_,_,_,_,_,_,_,_)) -> true
266 | _ -> false
267
268 let
269 nuc_C1'
270 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
271 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
272 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
273 = c1'
274
275 let
276 nuc_C2
277 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
278 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
279 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
280 = c2
281
282 let
283 nuc_C3'
284 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
285 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
286 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
287 = c3'
288
289 let
290 nuc_C4
291 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
292 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
293 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
294 = c4
295
296 let
297 nuc_C4'
298 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
299 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
300 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
301 = c4'
302
303 let
304 nuc_N1
305 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
306 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
307 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
308 = n1
309
310 let
311 nuc_O3'
312 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
313 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
314 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
315 = o3'
316
317 let
318 nuc_P
319 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
320 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
321 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
322 = p
323
324 let
325 nuc_dgf_base_tfo
326 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
327 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
328 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
329 = dgf_base_tfo
330
331 let
332 nuc_p_o3'_180_tfo
333 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
334 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
335 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
336 = p_o3'_180_tfo
337
338 let
339 nuc_p_o3'_275_tfo
340 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
341 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
342 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
343 = p_o3'_275_tfo
344
345 let
346 nuc_p_o3'_60_tfo
347 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
348 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
349 c3',h3',o3',n1,n3,c2,c4,c5,c6,_))
350 = p_o3'_60_tfo
351
352 let
353 rA_N9 = function
354 | (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
355 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
356 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))) -> n9
357 | _ -> assert false
358
359
360 let
361 rG_N9 = function
362 | (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
363 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
364 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))) -> n9
365 | _ -> assert false
366
367 (* Database of nucleotide conformations: *)
368
369 let rA
370 = N(
371 { a= -0.0018; b= -0.8207; c=0.5714; (* dgf_base_tfo *)
372 d=0.2679; e= -0.5509; f= -0.7904;
373 g=0.9634; h=0.1517; i=0.2209;
374 tx=0.0073; ty=8.4030; tz=0.6232 },
375 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
376 d= -0.0433; e= -0.4257; f=0.9038;
377 g= -0.5788; h=0.7480; i=0.3246;
378 tx=1.5227; ty=6.9114; tz= -7.0765 },
379 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
380 d=0.4552; e=0.6637; f=0.5935;
381 g= -0.8042; h=0.0203; i=0.5941;
382 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
383 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
384 d= -0.8247; e=0.5587; f= -0.0878;
385 g=0.0426; h=0.2162; i=0.9754;
386 tx=6.2694; ty= -7.0540; tz=3.3316 },
387 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
388 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
389 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
390 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
391 { x = 5.4550; y = 8.2120; z = -2.8810 }, (* C5' *)
392 { x = 5.4546; y = 8.8508; z = -1.9978 }, (* H5' *)
393 { x = 5.7588; y = 8.6625; z = -3.8259 }, (* H5'' *)
394 { x = 6.4970; y = 7.1480; z = -2.5980 }, (* C4' *)
395 { x = 7.4896; y = 7.5919; z = -2.5214 }, (* H4' *)
396 { x = 6.1630; y = 6.4860; z = -1.3440 }, (* O4' *)
397 { x = 6.5400; y = 5.1200; z = -1.4190 }, (* C1' *)
398 { x = 7.2763; y = 4.9681; z = -0.6297 }, (* H1' *)
399 { x = 7.1940; y = 4.8830; z = -2.7770 }, (* C2' *)
400 { x = 6.8667; y = 3.9183; z = -3.1647 }, (* H2'' *)
401 { x = 8.5860; y = 5.0910; z = -2.6140 }, (* O2' *)
402 { x = 8.9510; y = 4.7626; z = -1.7890 }, (* H2' *)
403 { x = 6.5720; y = 6.0040; z = -3.6090 }, (* C3' *)
404 { x = 5.5636; y = 5.7066; z = -3.8966 }, (* H3' *)
405 { x = 7.3801; y = 6.3562; z = -4.7350 }, (* O3' *)
406 { x = 4.7150; y = 0.4910; z = -0.1360 }, (* N1 *)
407 { x = 6.3490; y = 2.1730; z = -0.6020 }, (* N3 *)
408 { x = 5.9530; y = 0.9650; z = -0.2670 }, (* C2 *)
409 { x = 5.2900; y = 2.9790; z = -0.8260 }, (* C4 *)
410 { x = 3.9720; y = 2.6390; z = -0.7330 }, (* C5 *)
411 { x = 3.6770; y = 1.3160; z = -0.3660 }, (* C6 *)
412 (A (
413 { x = 2.4280; y = 0.8450; z = -0.2360 }, (* N6 *)
414 { x = 3.1660; y = 3.7290; z = -1.0360 }, (* N7 *)
415 { x = 5.3170; y = 4.2990; z = -1.1930 }, (* N9 *)
416 { x = 4.0100; y = 4.6780; z = -1.2990 }, (* C8 *)
417 { x = 6.6890; y = 0.1903; z = -0.0518 }, (* H2 *)
418 { x = 1.6470; y = 1.4460; z = -0.4040 }, (* H61 *)
419 { x = 2.2780; y = -0.1080; z = -0.0280 }, (* H62 *)
420 { x = 3.4421; y = 5.5744; z = -1.5482 }) (* H8 *)
421 )
422 )
423
424 let rA01
425 = N(
426 { a= -0.0043; b= -0.8175; c=0.5759; (* dgf_base_tfo *)
427 d=0.2617; e= -0.5567; f= -0.7884;
428 g=0.9651; h=0.1473; i=0.2164;
429 tx=0.0359; ty=8.3929; tz=0.5532 },
430 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
431 d= -0.0433; e= -0.4257; f=0.9038;
432 g= -0.5788; h=0.7480; i=0.3246;
433 tx=1.5227; ty=6.9114; tz= -7.0765 },
434 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
435 d=0.4552; e=0.6637; f=0.5935;
436 g= -0.8042; h=0.0203; i=0.5941;
437 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
438 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
439 d= -0.8247; e=0.5587; f= -0.0878;
440 g=0.0426; h=0.2162; i=0.9754;
441 tx=6.2694; ty= -7.0540; tz=3.3316 },
442 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
443 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
444 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
445 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
446 { x = 5.4352; y = 8.2183; z = -2.7757 }, (* C5' *)
447 { x = 5.3830; y = 8.7883; z = -1.8481 }, (* H5' *)
448 { x = 5.7729; y = 8.7436; z = -3.6691 }, (* H5'' *)
449 { x = 6.4830; y = 7.1518; z = -2.5252 }, (* C4' *)
450 { x = 7.4749; y = 7.5972; z = -2.4482 }, (* H4' *)
451 { x = 6.1626; y = 6.4620; z = -1.2827 }, (* O4' *)
452 { x = 6.5431; y = 5.0992; z = -1.3905 }, (* C1' *)
453 { x = 7.2871; y = 4.9328; z = -0.6114 }, (* H1' *)
454 { x = 7.1852; y = 4.8935; z = -2.7592 }, (* C2' *)
455 { x = 6.8573; y = 3.9363; z = -3.1645 }, (* H2'' *)
456 { x = 8.5780; y = 5.1025; z = -2.6046 }, (* O2' *)
457 { x = 8.9516; y = 4.7577; z = -1.7902 }, (* H2' *)
458 { x = 6.5522; y = 6.0300; z = -3.5612 }, (* C3' *)
459 { x = 5.5420; y = 5.7356; z = -3.8459 }, (* H3' *)
460 { x = 7.3487; y = 6.4089; z = -4.6867 }, (* O3' *)
461 { x = 4.7442; y = 0.4514; z = -0.1390 }, (* N1 *)
462 { x = 6.3687; y = 2.1459; z = -0.5926 }, (* N3 *)
463 { x = 5.9795; y = 0.9335; z = -0.2657 }, (* C2 *)
464 { x = 5.3052; y = 2.9471; z = -0.8125 }, (* C4 *)
465 { x = 3.9891; y = 2.5987; z = -0.7230 }, (* C5 *)
466 { x = 3.7016; y = 1.2717; z = -0.3647 }, (* C6 *)
467 (A (
468 { x = 2.4553; y = 0.7925; z = -0.2390 }, (* N6 *)
469 { x = 3.1770; y = 3.6859; z = -1.0198 }, (* N7 *)
470 { x = 5.3247; y = 4.2695; z = -1.1710 }, (* N9 *)
471 { x = 4.0156; y = 4.6415; z = -1.2759 }, (* C8 *)
472 { x = 6.7198; y = 0.1618; z = -0.0547 }, (* H2 *)
473 { x = 1.6709; y = 1.3900; z = -0.4039 }, (* H61 *)
474 { x = 2.3107; y = -0.1627; z = -0.0373 }, (* H62 *)
475 { x = 3.4426; y = 5.5361; z = -1.5199 }) (* H8 *)
476 )
477 )
478
479 let rA02
480 = N(
481 { a=0.5566; b=0.0449; c=0.8296; (* dgf_base_tfo *)
482 d=0.5125; e=0.7673; f= -0.3854;
483 g= -0.6538; h=0.6397; i=0.4041;
484 tx= -9.1161; ty= -3.7679; tz= -2.9968 },
485 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
486 d= -0.0433; e= -0.4257; f=0.9038;
487 g= -0.5788; h=0.7480; i=0.3246;
488 tx=1.5227; ty=6.9114; tz= -7.0765 },
489 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
490 d=0.4552; e=0.6637; f=0.5935;
491 g= -0.8042; h=0.0203; i=0.5941;
492 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
493 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
494 d= -0.8247; e=0.5587; f= -0.0878;
495 g=0.0426; h=0.2162; i=0.9754;
496 tx=6.2694; ty= -7.0540; tz=3.3316 },
497 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
498 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
499 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
500 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
501 { x = 4.5778; y = 6.6594; z = -4.0364 }, (* C5' *)
502 { x = 4.9220; y = 7.1963; z = -4.9204 }, (* H5' *)
503 { x = 3.7996; y = 5.9091; z = -4.1764 }, (* H5'' *)
504 { x = 5.7873; y = 5.8869; z = -3.5482 }, (* C4' *)
505 { x = 6.0405; y = 5.0875; z = -4.2446 }, (* H4' *)
506 { x = 6.9135; y = 6.8036; z = -3.4310 }, (* O4' *)
507 { x = 7.7293; y = 6.4084; z = -2.3392 }, (* C1' *)
508 { x = 8.7078; y = 6.1815; z = -2.7624 }, (* H1' *)
509 { x = 7.1305; y = 5.1418; z = -1.7347 }, (* C2' *)
510 { x = 7.2040; y = 5.1982; z = -0.6486 }, (* H2'' *)
511 { x = 7.7417; y = 4.0392; z = -2.3813 }, (* O2' *)
512 { x = 8.6785; y = 4.1443; z = -2.5630 }, (* H2' *)
513 { x = 5.6666; y = 5.2728; z = -2.1536 }, (* C3' *)
514 { x = 5.1747; y = 5.9805; z = -1.4863 }, (* H3' *)
515 { x = 4.9997; y = 4.0086; z = -2.1973 }, (* O3' *)
516 { x = 10.3245; y = 8.5459; z = 1.5467 }, (* N1 *)
517 { x = 9.8051; y = 6.9432; z = -0.1497 }, (* N3 *)
518 { x = 10.5175; y = 7.4328; z = 0.8408 }, (* C2 *)
519 { x = 8.7523; y = 7.7422; z = -0.4228 }, (* C4 *)
520 { x = 8.4257; y = 8.9060; z = 0.2099 }, (* C5 *)
521 { x = 9.2665; y = 9.3242; z = 1.2540 }, (* C6 *)
522 (A (
523 { x = 9.0664; y = 10.4462; z = 1.9610 }, (* N6 *)
524 { x = 7.2750; y = 9.4537; z = -0.3428 }, (* N7 *)
525 { x = 7.7962; y = 7.5519; z = -1.3859 }, (* N9 *)
526 { x = 6.9479; y = 8.6157; z = -1.2771 }, (* C8 *)
527 { x = 11.4063; y = 6.9047; z = 1.1859 }, (* H2 *)
528 { x = 8.2845; y = 11.0341; z = 1.7552 }, (* H61 *)
529 { x = 9.6584; y = 10.6647; z = 2.7198 }, (* H62 *)
530 { x = 6.0430; y = 8.9853; z = -1.7594 }) (* H8 *)
531 )
532 )
533 let rA03
534 = N(
535 { a= -0.5021; b=0.0731; c=0.8617; (* dgf_base_tfo *)
536 d= -0.8112; e=0.3054; f= -0.4986;
537 g= -0.2996; h= -0.9494; i= -0.0940;
538 tx=6.4273; ty= -5.1944; tz= -3.7807 },
539 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
540 d= -0.0433; e= -0.4257; f=0.9038;
541 g= -0.5788; h=0.7480; i=0.3246;
542 tx=1.5227; ty=6.9114; tz= -7.0765 },
543 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
544 d=0.4552; e=0.6637; f=0.5935;
545 g= -0.8042; h=0.0203; i=0.5941;
546 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
547 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
548 d= -0.8247; e=0.5587; f= -0.0878;
549 g=0.0426; h=0.2162; i=0.9754;
550 tx=6.2694; ty= -7.0540; tz=3.3316 },
551 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
552 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
553 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
554 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
555 { x = 4.1214; y = 6.7116; z = -1.9049 }, (* C5' *)
556 { x = 3.3465; y = 5.9610; z = -2.0607 }, (* H5' *)
557 { x = 4.0789; y = 7.2928; z = -0.9837 }, (* H5'' *)
558 { x = 5.4170; y = 5.9293; z = -1.8186 }, (* C4' *)
559 { x = 5.4506; y = 5.3400; z = -0.9023 }, (* H4' *)
560 { x = 5.5067; y = 5.0417; z = -2.9703 }, (* O4' *)
561 { x = 6.8650; y = 4.9152; z = -3.3612 }, (* C1' *)
562 { x = 7.1090; y = 3.8577; z = -3.2603 }, (* H1' *)
563 { x = 7.7152; y = 5.7282; z = -2.3894 }, (* C2' *)
564 { x = 8.5029; y = 6.2356; z = -2.9463 }, (* H2'' *)
565 { x = 8.1036; y = 4.8568; z = -1.3419 }, (* O2' *)
566 { x = 8.3270; y = 3.9651; z = -1.6184 }, (* H2' *)
567 { x = 6.7003; y = 6.7565; z = -1.8911 }, (* C3' *)
568 { x = 6.5898; y = 7.5329; z = -2.6482 }, (* H3' *)
569 { x = 7.0505; y = 7.2878; z = -0.6105 }, (* O3' *)
570 { x = 9.6740; y = 4.7656; z = -7.6614 }, (* N1 *)
571 { x = 9.0739; y = 4.3013; z = -5.3941 }, (* N3 *)
572 { x = 9.8416; y = 4.2192; z = -6.4581 }, (* C2 *)
573 { x = 7.9885; y = 5.0632; z = -5.6446 }, (* C4 *)
574 { x = 7.6822; y = 5.6856; z = -6.8194 }, (* C5 *)
575 { x = 8.5831; y = 5.5215; z = -7.8840 }, (* C6 *)
576 (A (
577 { x = 8.4084; y = 6.0747; z = -9.0933 }, (* N6 *)
578 { x = 6.4857; y = 6.3816; z = -6.7035 }, (* N7 *)
579 { x = 6.9740; y = 5.3703; z = -4.7760 }, (* N9 *)
580 { x = 6.1133; y = 6.1613; z = -5.4808 }, (* C8 *)
581 { x = 10.7627; y = 3.6375; z = -6.4220 }, (* H2 *)
582 { x = 7.6031; y = 6.6390; z = -9.2733 }, (* H61 *)
583 { x = 9.1004; y = 5.9708; z = -9.7893 }, (* H62 *)
584 { x = 5.1705; y = 6.6830; z = -5.3167 }) (* H8 *)
585 )
586 )
587
588 let rA04
589 = N(
590 { a= -0.5426; b= -0.8175; c=0.1929; (* dgf_base_tfo *)
591 d=0.8304; e= -0.5567; f= -0.0237;
592 g=0.1267; h=0.1473; i=0.9809;
593 tx= -0.5075; ty=8.3929; tz=0.2229 },
594 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
595 d= -0.0433; e= -0.4257; f=0.9038;
596 g= -0.5788; h=0.7480; i=0.3246;
597 tx=1.5227; ty=6.9114; tz= -7.0765 },
598 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
599 d=0.4552; e=0.6637; f=0.5935;
600 g= -0.8042; h=0.0203; i=0.5941;
601 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
602 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
603 d= -0.8247; e=0.5587; f= -0.0878;
604 g=0.0426; h=0.2162; i=0.9754;
605 tx=6.2694; ty= -7.0540; tz=3.3316 },
606 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
607 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
608 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
609 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
610 { x = 5.4352; y = 8.2183; z = -2.7757 }, (* C5' *)
611 { x = 5.3830; y = 8.7883; z = -1.8481 }, (* H5' *)
612 { x = 5.7729; y = 8.7436; z = -3.6691 }, (* H5'' *)
613 { x = 6.4830; y = 7.1518; z = -2.5252 }, (* C4' *)
614 { x = 7.4749; y = 7.5972; z = -2.4482 }, (* H4' *)
615 { x = 6.1626; y = 6.4620; z = -1.2827 }, (* O4' *)
616 { x = 6.5431; y = 5.0992; z = -1.3905 }, (* C1' *)
617 { x = 7.2871; y = 4.9328; z = -0.6114 }, (* H1' *)
618 { x = 7.1852; y = 4.8935; z = -2.7592 }, (* C2' *)
619 { x = 6.8573; y = 3.9363; z = -3.1645 }, (* H2'' *)
620 { x = 8.5780; y = 5.1025; z = -2.6046 }, (* O2' *)
621 { x = 8.9516; y = 4.7577; z = -1.7902 }, (* H2' *)
622 { x = 6.5522; y = 6.0300; z = -3.5612 }, (* C3' *)
623 { x = 5.5420; y = 5.7356; z = -3.8459 }, (* H3' *)
624 { x = 7.3487; y = 6.4089; z = -4.6867 }, (* O3' *)
625 { x = 3.6343; y = 2.6680; z = 2.0783 }, (* N1 *)
626 { x = 5.4505; y = 3.9805; z = 1.2446 }, (* N3 *)
627 { x = 4.7540; y = 3.3816; z = 2.1851 }, (* C2 *)
628 { x = 4.8805; y = 3.7951; z = 0.0354 }, (* C4 *)
629 { x = 3.7416; y = 3.0925; z = -0.2305 }, (* C5 *)
630 { x = 3.0873; y = 2.4980; z = 0.8606 }, (* C6 *)
631 (A (
632 { x = 1.9600; y = 1.7805; z = 0.7462 }, (* N6 *)
633 { x = 3.4605; y = 3.1184; z = -1.5906 }, (* N7 *)
634 { x = 5.3247; y = 4.2695; z = -1.1710 }, (* N9 *)
635 { x = 4.4244; y = 3.8244; z = -2.0953 }, (* C8 *)
636 { x = 5.0814; y = 3.4352; z = 3.2234 }, (* H2 *)
637 { x = 1.5423; y = 1.6454; z = -0.1520 }, (* H61 *)
638 { x = 1.5716; y = 1.3398; z = 1.5392 }, (* H62 *)
639 { x = 4.2675; y = 3.8876; z = -3.1721 }) (* H8 *)
640 )
641 )
642
643 let rA05
644 = N(
645 { a= -0.5891; b=0.0449; c=0.8068; (* dgf_base_tfo *)
646 d=0.5375; e=0.7673; f=0.3498;
647 g= -0.6034; h=0.6397; i= -0.4762;
648 tx= -0.3019; ty= -3.7679; tz= -9.5913 },
649 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
650 d= -0.0433; e= -0.4257; f=0.9038;
651 g= -0.5788; h=0.7480; i=0.3246;
652 tx=1.5227; ty=6.9114; tz= -7.0765 },
653 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
654 d=0.4552; e=0.6637; f=0.5935;
655 g= -0.8042; h=0.0203; i=0.5941;
656 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
657 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
658 d= -0.8247; e=0.5587; f= -0.0878;
659 g=0.0426; h=0.2162; i=0.9754;
660 tx=6.2694; ty= -7.0540; tz=3.3316 },
661 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
662 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
663 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
664 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
665 { x = 4.5778; y = 6.6594; z = -4.0364 }, (* C5' *)
666 { x = 4.9220; y = 7.1963; z = -4.9204 }, (* H5' *)
667 { x = 3.7996; y = 5.9091; z = -4.1764 }, (* H5'' *)
668 { x = 5.7873; y = 5.8869; z = -3.5482 }, (* C4' *)
669 { x = 6.0405; y = 5.0875; z = -4.2446 }, (* H4' *)
670 { x = 6.9135; y = 6.8036; z = -3.4310 }, (* O4' *)
671 { x = 7.7293; y = 6.4084; z = -2.3392 }, (* C1' *)
672 { x = 8.7078; y = 6.1815; z = -2.7624 }, (* H1' *)
673 { x = 7.1305; y = 5.1418; z = -1.7347 }, (* C2' *)
674 { x = 7.2040; y = 5.1982; z = -0.6486 }, (* H2'' *)
675 { x = 7.7417; y = 4.0392; z = -2.3813 }, (* O2' *)
676 { x = 8.6785; y = 4.1443; z = -2.5630 }, (* H2' *)
677 { x = 5.6666; y = 5.2728; z = -2.1536 }, (* C3' *)
678 { x = 5.1747; y = 5.9805; z = -1.4863 }, (* H3' *)
679 { x = 4.9997; y = 4.0086; z = -2.1973 }, (* O3' *)
680 { x = 10.2594; y = 10.6774; z = -1.0056 }, (* N1 *)
681 { x = 9.7528; y = 8.7080; z = -2.2631 }, (* N3 *)
682 { x = 10.4471; y = 9.7876; z = -1.9791 }, (* C2 *)
683 { x = 8.7271; y = 8.5575; z = -1.3991 }, (* C4 *)
684 { x = 8.4100; y = 9.3803; z = -0.3580 }, (* C5 *)
685 { x = 9.2294; y = 10.5030; z = -0.1574 }, (* C6 *)
686 (A (
687 { x = 9.0349; y = 11.3951; z = 0.8250 }, (* N6 *)
688 { x = 7.2891; y = 8.9068; z = 0.3121 }, (* N7 *)
689 { x = 7.7962; y = 7.5519; z = -1.3859 }, (* N9 *)
690 { x = 6.9702; y = 7.8292; z = -0.3353 }, (* C8 *)
691 { x = 11.3132; y = 10.0537; z = -2.5851 }, (* H2 *)
692 { x = 8.2741; y = 11.2784; z = 1.4629 }, (* H61 *)
693 { x = 9.6733; y = 12.1368; z = 0.9529 }, (* H62 *)
694 { x = 6.0888; y = 7.3990; z = 0.1403 }) (* H8 *)
695 )
696 )
697
698 let rA06
699 = N(
700 { a= -0.9815; b=0.0731; c= -0.1772; (* dgf_base_tfo *)
701 d=0.1912; e=0.3054; f= -0.9328;
702 g= -0.0141; h= -0.9494; i= -0.3137;
703 tx=5.7506; ty= -5.1944; tz=4.7470 },
704 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
705 d= -0.0433; e= -0.4257; f=0.9038;
706 g= -0.5788; h=0.7480; i=0.3246;
707 tx=1.5227; ty=6.9114; tz= -7.0765 },
708 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
709 d=0.4552; e=0.6637; f=0.5935;
710 g= -0.8042; h=0.0203; i=0.5941;
711 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
712 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
713 d= -0.8247; e=0.5587; f= -0.0878;
714 g=0.0426; h=0.2162; i=0.9754;
715 tx=6.2694; ty= -7.0540; tz=3.3316 },
716 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
717 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
718 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
719 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
720 { x = 4.1214; y = 6.7116; z = -1.9049 }, (* C5' *)
721 { x = 3.3465; y = 5.9610; z = -2.0607 }, (* H5' *)
722 { x = 4.0789; y = 7.2928; z = -0.9837 }, (* H5'' *)
723 { x = 5.4170; y = 5.9293; z = -1.8186 }, (* C4' *)
724 { x = 5.4506; y = 5.3400; z = -0.9023 }, (* H4' *)
725 { x = 5.5067; y = 5.0417; z = -2.9703 }, (* O4' *)
726 { x = 6.8650; y = 4.9152; z = -3.3612 }, (* C1' *)
727 { x = 7.1090; y = 3.8577; z = -3.2603 }, (* H1' *)
728 { x = 7.7152; y = 5.7282; z = -2.3894 }, (* C2' *)
729 { x = 8.5029; y = 6.2356; z = -2.9463 }, (* H2'' *)
730 { x = 8.1036; y = 4.8568; z = -1.3419 }, (* O2' *)
731 { x = 8.3270; y = 3.9651; z = -1.6184 }, (* H2' *)
732 { x = 6.7003; y = 6.7565; z = -1.8911 }, (* C3' *)
733 { x = 6.5898; y = 7.5329; z = -2.6482 }, (* H3' *)
734 { x = 7.0505; y = 7.2878; z = -0.6105 }, (* O3' *)
735 { x = 6.6624; y = 3.5061; z = -8.2986 }, (* N1 *)
736 { x = 6.5810; y = 3.2570; z = -5.9221 }, (* N3 *)
737 { x = 6.5151; y = 2.8263; z = -7.1625 }, (* C2 *)
738 { x = 6.8364; y = 4.5817; z = -5.8882 }, (* C4 *)
739 { x = 7.0116; y = 5.4064; z = -6.9609 }, (* C5 *)
740 { x = 6.9173; y = 4.8260; z = -8.2361 }, (* C6 *)
741 (A (
742 { x = 7.0668; y = 5.5163; z = -9.3763 }, (* N6 *)
743 { x = 7.2573; y = 6.7070; z = -6.5394 }, (* N7 *)
744 { x = 6.9740; y = 5.3703; z = -4.7760 }, (* N9 *)
745 { x = 7.2238; y = 6.6275; z = -5.2453 }, (* C8 *)
746 { x = 6.3146; y = 1.7741; z = -7.3641 }, (* H2 *)
747 { x = 7.2568; y = 6.4972; z = -9.3456 }, (* H61 *)
748 { x = 7.0437; y = 5.0478; z = -10.2446 }, (* H62 *)
749 { x = 7.4108; y = 7.6227; z = -4.8418 }) (* H8 *)
750 )
751 )
752
753 let rA07
754 = N(
755 { a=0.2379; b=0.1310; c= -0.9624; (* dgf_base_tfo *)
756 d= -0.5876; e= -0.7696; f= -0.2499;
757 g= -0.7734; h=0.6249; i= -0.1061;
758 tx=30.9870; ty= -26.9344; tz=42.6416 },
759 { a=0.7529; b=0.1548; c=0.6397; (* P_O3'_275_tfo *)
760 d=0.2952; e= -0.9481; f= -0.1180;
761 g=0.5882; h=0.2777; i= -0.7595;
762 tx= -58.8919; ty= -11.3095; tz=6.0866 },
763 { a= -0.0239; b=0.9667; c= -0.2546; (* P_O3'_180_tfo *)
764 d=0.9731; e= -0.0359; f= -0.2275;
765 g= -0.2290; h= -0.2532; i= -0.9399;
766 tx=3.5401; ty= -29.7913; tz=52.2796 },
767 { a= -0.8912; b= -0.4531; c=0.0242; (* P_O3'_60_tfo *)
768 d= -0.1183; e=0.1805; f= -0.9764;
769 g=0.4380; h= -0.8730; i= -0.2145;
770 tx=19.9023; ty=54.8054; tz=15.2799 },
771 { x = 41.8210; y = 8.3880; z = 43.5890 }, (* P *)
772 { x = 42.5400; y = 8.0450; z = 44.8330 }, (* O1P *)
773 { x = 42.2470; y = 9.6920; z = 42.9910 }, (* O2P *)
774 { x = 40.2550; y = 8.2030; z = 43.7340 }, (* O5' *)
775 { x = 39.3505; y = 8.4697; z = 42.6565 }, (* C5' *)
776 { x = 39.1377; y = 7.5433; z = 42.1230 }, (* H5' *)
777 { x = 39.7203; y = 9.3119; z = 42.0717 }, (* H5'' *)
778 { x = 38.0405; y = 8.9195; z = 43.2869 }, (* C4' *)
779 { x = 37.3687; y = 9.3036; z = 42.5193 }, (* H4' *)
780 { x = 37.4319; y = 7.8146; z = 43.9387 }, (* O4' *)
781 { x = 37.1959; y = 8.1354; z = 45.3237 }, (* C1' *)
782 { x = 36.1788; y = 8.5202; z = 45.3970 }, (* H1' *)
783 { x = 38.1721; y = 9.2328; z = 45.6504 }, (* C2' *)
784 { x = 39.1555; y = 8.7939; z = 45.8188 }, (* H2'' *)
785 { x = 37.7862; y = 10.0617; z = 46.7013 }, (* O2' *)
786 { x = 37.3087; y = 9.6229; z = 47.4092 }, (* H2' *)
787 { x = 38.1844; y = 10.0268; z = 44.3367 }, (* C3' *)
788 { x = 39.1578; y = 10.5054; z = 44.2289 }, (* H3' *)
789 { x = 37.0547; y = 10.9127; z = 44.3441 }, (* O3' *)
790 { x = 34.8811; y = 4.2072; z = 47.5784 }, (* N1 *)
791 { x = 35.1084; y = 6.1336; z = 46.1818 }, (* N3 *)
792 { x = 34.4108; y = 5.1360; z = 46.7207 }, (* C2 *)
793 { x = 36.3908; y = 6.1224; z = 46.6053 }, (* C4 *)
794 { x = 36.9819; y = 5.2334; z = 47.4697 }, (* C5 *)
795 { x = 36.1786; y = 4.1985; z = 48.0035 }, (* C6 *)
796 (A (
797 { x = 36.6103; y = 3.2749; z = 48.8452 }, (* N6 *)
798 { x = 38.3236; y = 5.5522; z = 47.6595 }, (* N7 *)
799 { x = 37.3887; y = 7.0024; z = 46.2437 }, (* N9 *)
800 { x = 38.5055; y = 6.6096; z = 46.9057 }, (* C8 *)
801 { x = 33.3553; y = 5.0152; z = 46.4771 }, (* H2 *)
802 { x = 37.5730; y = 3.2804; z = 49.1507 }, (* H61 *)
803 { x = 35.9775; y = 2.5638; z = 49.1828 }, (* H62 *)
804 { x = 39.5461; y = 6.9184; z = 47.0041 }) (* H8 *)
805 )
806 )
807
808 let rA08
809 = N(
810 { a=0.1084; b= -0.0895; c= -0.9901; (* dgf_base_tfo *)
811 d=0.9789; e= -0.1638; f=0.1220;
812 g= -0.1731; h= -0.9824; i=0.0698;
813 tx= -2.9039; ty=47.2655; tz=33.0094 },
814 { a=0.7529; b=0.1548; c=0.6397; (* P_O3'_275_tfo *)
815 d=0.2952; e= -0.9481; f= -0.1180;
816 g=0.5882; h=0.2777; i= -0.7595;
817 tx= -58.8919; ty= -11.3095; tz=6.0866 },
818 { a= -0.0239; b=0.9667; c= -0.2546; (* P_O3'_180_tfo *)
819 d=0.9731; e= -0.0359; f= -0.2275;
820 g= -0.2290; h= -0.2532; i= -0.9399;
821 tx=3.5401; ty= -29.7913; tz=52.2796 },
822 { a= -0.8912; b= -0.4531; c=0.0242; (* P_O3'_60_tfo *)
823 d= -0.1183; e=0.1805; f= -0.9764;
824 g=0.4380; h= -0.8730; i= -0.2145;
825 tx=19.9023; ty=54.8054; tz=15.2799 },
826 { x = 41.8210; y = 8.3880; z = 43.5890 }, (* P *)
827 { x = 42.5400; y = 8.0450; z = 44.8330 }, (* O1P *)
828 { x = 42.2470; y = 9.6920; z = 42.9910 }, (* O2P *)
829 { x = 40.2550; y = 8.2030; z = 43.7340 }, (* O5' *)
830 { x = 39.4850; y = 8.9301; z = 44.6977 }, (* C5' *)
831 { x = 39.0638; y = 9.8199; z = 44.2296 }, (* H5' *)
832 { x = 40.0757; y = 9.0713; z = 45.6029 }, (* H5'' *)
833 { x = 38.3102; y = 8.0414; z = 45.0789 }, (* C4' *)
834 { x = 37.7842; y = 8.4637; z = 45.9351 }, (* H4' *)
835 { x = 37.4200; y = 7.9453; z = 43.9769 }, (* O4' *)
836 { x = 37.2249; y = 6.5609; z = 43.6273 }, (* C1' *)
837 { x = 36.3360; y = 6.2168; z = 44.1561 }, (* H1' *)
838 { x = 38.4347; y = 5.8414; z = 44.1590 }, (* C2' *)
839 { x = 39.2688; y = 5.9974; z = 43.4749 }, (* H2'' *)
840 { x = 38.2344; y = 4.4907; z = 44.4348 }, (* O2' *)
841 { x = 37.6374; y = 4.0386; z = 43.8341 }, (* H2' *)
842 { x = 38.6926; y = 6.6079; z = 45.4637 }, (* C3' *)
843 { x = 39.7585; y = 6.5640; z = 45.6877 }, (* H3' *)
844 { x = 37.8238; y = 6.0705; z = 46.4723 }, (* O3' *)
845 { x = 33.9162; y = 6.2598; z = 39.7758 }, (* N1 *)
846 { x = 34.6709; y = 6.5759; z = 42.0215 }, (* N3 *)
847 { x = 33.7257; y = 6.5186; z = 41.0858 }, (* C2 *)
848 { x = 35.8935; y = 6.3324; z = 41.5018 }, (* C4 *)
849 { x = 36.2105; y = 6.0601; z = 40.1932 }, (* C5 *)
850 { x = 35.1538; y = 6.0151; z = 39.2537 }, (* C6 *)
851 (A (
852 { x = 35.3088; y = 5.7642; z = 37.9649 }, (* N6 *)
853 { x = 37.5818; y = 5.8677; z = 40.0507 }, (* N7 *)
854 { x = 37.0932; y = 6.3197; z = 42.1810 }, (* N9 *)
855 { x = 38.0509; y = 6.0354; z = 41.2635 }, (* C8 *)
856 { x = 32.6830; y = 6.6898; z = 41.3532 }, (* H2 *)
857 { x = 36.2305; y = 5.5855; z = 37.5925 }, (* H61 *)
858 { x = 34.5056; y = 5.7512; z = 37.3528 }, (* H62 *)
859 { x = 39.1318; y = 5.8993; z = 41.2285 }) (* H8 *)
860 )
861 )
862
863 let rA09
864 = N(
865 { a=0.8467; b=0.4166; c= -0.3311; (* dgf_base_tfo *)
866 d= -0.3962; e=0.9089; f=0.1303;
867 g=0.3552; h=0.0209; i=0.9346;
868 tx= -42.7319; ty= -26.6223; tz= -29.8163 },
869 { a=0.7529; b=0.1548; c=0.6397; (* P_O3'_275_tfo *)
870 d=0.2952; e= -0.9481; f= -0.1180;
871 g=0.5882; h=0.2777; i= -0.7595;
872 tx= -58.8919; ty= -11.3095; tz=6.0866 },
873 { a= -0.0239; b=0.9667; c= -0.2546; (* P_O3'_180_tfo *)
874 d=0.9731; e= -0.0359; f= -0.2275;
875 g= -0.2290; h= -0.2532; i= -0.9399;
876 tx=3.5401; ty= -29.7913; tz=52.2796 },
877 { a= -0.8912; b= -0.4531; c=0.0242; (* P_O3'_60_tfo *)
878 d= -0.1183; e=0.1805; f= -0.9764;
879 g=0.4380; h= -0.8730; i= -0.2145;
880 tx=19.9023; ty=54.8054; tz=15.2799 },
881 { x = 41.8210; y = 8.3880; z = 43.5890 }, (* P *)
882 { x = 42.5400; y = 8.0450; z = 44.8330 }, (* O1P *)
883 { x = 42.2470; y = 9.6920; z = 42.9910 }, (* O2P *)
884 { x = 40.2550; y = 8.2030; z = 43.7340 }, (* O5' *)
885 { x = 39.3505; y = 8.4697; z = 42.6565 }, (* C5' *)
886 { x = 39.1377; y = 7.5433; z = 42.1230 }, (* H5' *)
887 { x = 39.7203; y = 9.3119; z = 42.0717 }, (* H5'' *)
888 { x = 38.0405; y = 8.9195; z = 43.2869 }, (* C4' *)
889 { x = 37.6479; y = 8.1347; z = 43.9335 }, (* H4' *)
890 { x = 38.2691; y = 10.0933; z = 44.0524 }, (* O4' *)
891 { x = 37.3999; y = 11.1488; z = 43.5973 }, (* C1' *)
892 { x = 36.5061; y = 11.1221; z = 44.2206 }, (* H1' *)
893 { x = 37.0364; y = 10.7838; z = 42.1836 }, (* C2' *)
894 { x = 37.8636; y = 11.0489; z = 41.5252 }, (* H2'' *)
895 { x = 35.8275; y = 11.3133; z = 41.7379 }, (* O2' *)
896 { x = 35.6214; y = 12.1896; z = 42.0714 }, (* H2' *)
897 { x = 36.9316; y = 9.2556; z = 42.2837 }, (* C3' *)
898 { x = 37.1778; y = 8.8260; z = 41.3127 }, (* H3' *)
899 { x = 35.6285; y = 8.9334; z = 42.7926 }, (* O3' *)
900 { x = 38.1482; y = 15.2833; z = 46.4641 }, (* N1 *)
901 { x = 37.3641; y = 13.0968; z = 45.9007 }, (* N3 *)
902 { x = 37.5032; y = 14.1288; z = 46.7300 }, (* C2 *)
903 { x = 37.9570; y = 13.3377; z = 44.7113 }, (* C4 *)
904 { x = 38.6397; y = 14.4660; z = 44.3267 }, (* C5 *)
905 { x = 38.7473; y = 15.5229; z = 45.2609 }, (* C6 *)
906 (A (
907 { x = 39.3720; y = 16.6649; z = 45.0297 }, (* N6 *)
908 { x = 39.1079; y = 14.3351; z = 43.0223 }, (* N7 *)
909 { x = 38.0132; y = 12.4868; z = 43.6280 }, (* N9 *)
910 { x = 38.7058; y = 13.1402; z = 42.6620 }, (* C8 *)
911 { x = 37.0731; y = 14.0857; z = 47.7306 }, (* H2 *)
912 { x = 39.8113; y = 16.8281; z = 44.1350 }, (* H61 *)
913 { x = 39.4100; y = 17.3741; z = 45.7478 }, (* H62 *)
914 { x = 39.0412; y = 12.9660; z = 41.6397 }) (* H8 *)
915 )
916 )
917
918 let rA10
919 = N(
920 { a=0.7063; b=0.6317; c= -0.3196; (* dgf_base_tfo *)
921 d= -0.0403; e= -0.4149; f= -0.9090;
922 g= -0.7068; h=0.6549; i= -0.2676;
923 tx=6.4402; ty= -52.1496; tz=30.8246 },
924 { a=0.7529; b=0.1548; c=0.6397; (* P_O3'_275_tfo *)
925 d=0.2952; e= -0.9481; f= -0.1180;
926 g=0.5882; h=0.2777; i= -0.7595;
927 tx= -58.8919; ty= -11.3095; tz=6.0866 },
928 { a= -0.0239; b=0.9667; c= -0.2546; (* P_O3'_180_tfo *)
929 d=0.9731; e= -0.0359; f= -0.2275;
930 g= -0.2290; h= -0.2532; i= -0.9399;
931 tx=3.5401; ty= -29.7913; tz=52.2796 },
932 { a= -0.8912; b= -0.4531; c=0.0242; (* P_O3'_60_tfo *)
933 d= -0.1183; e=0.1805; f= -0.9764;
934 g=0.4380; h= -0.8730; i= -0.2145;
935 tx=19.9023; ty=54.8054; tz=15.2799 },
936 { x = 41.8210; y = 8.3880; z = 43.5890 }, (* P *)
937 { x = 42.5400; y = 8.0450; z = 44.8330 }, (* O1P *)
938 { x = 42.2470; y = 9.6920; z = 42.9910 }, (* O2P *)
939 { x = 40.2550; y = 8.2030; z = 43.7340 }, (* O5' *)
940 { x = 39.4850; y = 8.9301; z = 44.6977 }, (* C5' *)
941 { x = 39.0638; y = 9.8199; z = 44.2296 }, (* H5' *)
942 { x = 40.0757; y = 9.0713; z = 45.6029 }, (* H5'' *)
943 { x = 38.3102; y = 8.0414; z = 45.0789 }, (* C4' *)
944 { x = 37.7099; y = 7.8166; z = 44.1973 }, (* H4' *)
945 { x = 38.8012; y = 6.8321; z = 45.6380 }, (* O4' *)
946 { x = 38.2431; y = 6.6413; z = 46.9529 }, (* C1' *)
947 { x = 37.3505; y = 6.0262; z = 46.8385 }, (* H1' *)
948 { x = 37.8484; y = 8.0156; z = 47.4214 }, (* C2' *)
949 { x = 38.7381; y = 8.5406; z = 47.7690 }, (* H2'' *)
950 { x = 36.8286; y = 8.0368; z = 48.3701 }, (* O2' *)
951 { x = 36.8392; y = 7.3063; z = 48.9929 }, (* H2' *)
952 { x = 37.3576; y = 8.6512; z = 46.1132 }, (* C3' *)
953 { x = 37.5207; y = 9.7275; z = 46.1671 }, (* H3' *)
954 { x = 35.9985; y = 8.2392; z = 45.9032 }, (* O3' *)
955 { x = 39.9117; y = 2.2278; z = 48.8527 }, (* N1 *)
956 { x = 38.6207; y = 3.6941; z = 47.4757 }, (* N3 *)
957 { x = 38.9872; y = 2.4888; z = 47.9057 }, (* C2 *)
958 { x = 39.2961; y = 4.6720; z = 48.1174 }, (* C4 *)
959 { x = 40.2546; y = 4.5307; z = 49.0912 }, (* C5 *)
960 { x = 40.5932; y = 3.2189; z = 49.4985 }, (* C6 *)
961 (A (
962 { x = 41.4938; y = 2.9317; z = 50.4229 }, (* N6 *)
963 { x = 40.7195; y = 5.7755; z = 49.5060 }, (* N7 *)
964 { x = 39.1730; y = 6.0305; z = 47.9170 }, (* N9 *)
965 { x = 40.0413; y = 6.6250; z = 48.7728 }, (* C8 *)
966 { x = 38.5257; y = 1.5960; z = 47.4838 }, (* H2 *)
967 { x = 41.9907; y = 3.6753; z = 50.8921 }, (* H61 *)
968 { x = 41.6848; y = 1.9687; z = 50.6599 }, (* H62 *)
969 { x = 40.3571; y = 7.6321; z = 49.0452 }) (* H8 *)
970 )
971 )
972
973 let rAs = [rA01;rA02;rA03;rA04;rA05;rA06;rA07;rA08;rA09;rA10]
974
975 let rC
976 = N(
977 { a= -0.0359; b= -0.8071; c=0.5894; (* dgf_base_tfo *)
978 d= -0.2669; e=0.5761; f=0.7726;
979 g= -0.9631; h= -0.1296; i= -0.2361;
980 tx=0.1584; ty=8.3434; tz=0.5434 },
981 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
982 d=0.0649; e=0.4366; f= -0.8973;
983 g=0.5521; h= -0.7648; i= -0.3322;
984 tx=1.6833; ty=6.8060; tz= -7.0011 },
985 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
986 d= -0.4628; e= -0.6450; f= -0.6082;
987 g=0.8168; h= -0.0436; i= -0.5753;
988 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
989 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
990 d=0.8103; e= -0.5790; f=0.0906;
991 g= -0.0255; h= -0.1894; i= -0.9816;
992 tx=6.1203; ty= -7.1051; tz=3.1984 },
993 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
994 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
995 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
996 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
997 { x = 5.2430; y = -8.2420; z = 2.8260 }, (* C5' *)
998 { x = 5.1974; y = -8.8497; z = 1.9223 }, (* H5' *)
999 { x = 5.5548; y = -8.7348; z = 3.7469 }, (* H5'' *)
1000 { x = 6.3140; y = -7.2060; z = 2.5510 }, (* C4' *)
1001 { x = 7.2954; y = -7.6762; z = 2.4898 }, (* H4' *)
1002 { x = 6.0140; y = -6.5420; z = 1.2890 }, (* O4' *)
1003 { x = 6.4190; y = -5.1840; z = 1.3620 }, (* C1' *)
1004 { x = 7.1608; y = -5.0495; z = 0.5747 }, (* H1' *)
1005 { x = 7.0760; y = -4.9560; z = 2.7270 }, (* C2' *)
1006 { x = 6.7770; y = -3.9803; z = 3.1099 }, (* H2'' *)
1007 { x = 8.4500; y = -5.1930; z = 2.5810 }, (* O2' *)
1008 { x = 8.8309; y = -4.8755; z = 1.7590 }, (* H2' *)
1009 { x = 6.4060; y = -6.0590; z = 3.5580 }, (* C3' *)
1010 { x = 5.4021; y = -5.7313; z = 3.8281 }, (* H3' *)
1011 { x = 7.1570; y = -6.4240; z = 4.7070 }, (* O3' *)
1012 { x = 5.2170; y = -4.3260; z = 1.1690 }, (* N1 *)
1013 { x = 4.2960; y = -2.2560; z = 0.6290 }, (* N3 *)
1014 { x = 5.4330; y = -3.0200; z = 0.7990 }, (* C2 *)
1015 { x = 2.9930; y = -2.6780; z = 0.7940 }, (* C4 *)
1016 { x = 2.8670; y = -4.0630; z = 1.1830 }, (* C5 *)
1017 { x = 3.9570; y = -4.8300; z = 1.3550 }, (* C6 *)
1018 (C (
1019 { x = 2.0187; y = -1.8047; z = 0.5874 }, (* N4 *)
1020 { x = 6.5470; y = -2.5560; z = 0.6290 }, (* O2 *)
1021 { x = 1.0684; y = -2.1236; z = 0.7109 }, (* H41 *)
1022 { x = 2.2344; y = -0.8560; z = 0.3162 }, (* H42 *)
1023 { x = 1.8797; y = -4.4972; z = 1.3404 }, (* H5 *)
1024 { x = 3.8479; y = -5.8742; z = 1.6480 }) (* H6 *)
1025 )
1026 )
1027
1028 let rC01
1029 = N(
1030 { a= -0.0137; b= -0.8012; c=0.5983; (* dgf_base_tfo *)
1031 d= -0.2523; e=0.5817; f=0.7733;
1032 g= -0.9675; h= -0.1404; i= -0.2101;
1033 tx=0.2031; ty=8.3874; tz=0.4228 },
1034 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1035 d=0.0649; e=0.4366; f= -0.8973;
1036 g=0.5521; h= -0.7648; i= -0.3322;
1037 tx=1.6833; ty=6.8060; tz= -7.0011 },
1038 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1039 d= -0.4628; e= -0.6450; f= -0.6082;
1040 g=0.8168; h= -0.0436; i= -0.5753;
1041 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1042 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1043 d=0.8103; e= -0.5790; f=0.0906;
1044 g= -0.0255; h= -0.1894; i= -0.9816;
1045 tx=6.1203; ty= -7.1051; tz=3.1984 },
1046 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1047 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1048 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1049 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1050 { x = 5.2416; y = -8.2422; z = 2.8181 }, (* C5' *)
1051 { x = 5.2050; y = -8.8128; z = 1.8901 }, (* H5' *)
1052 { x = 5.5368; y = -8.7738; z = 3.7227 }, (* H5'' *)
1053 { x = 6.3232; y = -7.2037; z = 2.6002 }, (* C4' *)
1054 { x = 7.3048; y = -7.6757; z = 2.5577 }, (* H4' *)
1055 { x = 6.0635; y = -6.5092; z = 1.3456 }, (* O4' *)
1056 { x = 6.4697; y = -5.1547; z = 1.4629 }, (* C1' *)
1057 { x = 7.2354; y = -5.0043; z = 0.7018 }, (* H1' *)
1058 { x = 7.0856; y = -4.9610; z = 2.8521 }, (* C2' *)
1059 { x = 6.7777; y = -3.9935; z = 3.2487 }, (* H2'' *)
1060 { x = 8.4627; y = -5.1992; z = 2.7423 }, (* O2' *)
1061 { x = 8.8693; y = -4.8638; z = 1.9399 }, (* H2' *)
1062 { x = 6.3877; y = -6.0809; z = 3.6362 }, (* C3' *)
1063 { x = 5.3770; y = -5.7562; z = 3.8834 }, (* H3' *)
1064 { x = 7.1024; y = -6.4754; z = 4.7985 }, (* O3' *)
1065 { x = 5.2764; y = -4.2883; z = 1.2538 }, (* N1 *)
1066 { x = 4.3777; y = -2.2062; z = 0.7229 }, (* N3 *)
1067 { x = 5.5069; y = -2.9779; z = 0.9088 }, (* C2 *)
1068 { x = 3.0693; y = -2.6246; z = 0.8500 }, (* C4 *)
1069 { x = 2.9279; y = -4.0146; z = 1.2149 }, (* C5 *)
1070 { x = 4.0101; y = -4.7892; z = 1.4017 }, (* C6 *)
1071 (C (
1072 { x = 2.1040; y = -1.7437; z = 0.6331 }, (* N4 *)
1073 { x = 6.6267; y = -2.5166; z = 0.7728 }, (* O2 *)
1074 { x = 1.1496; y = -2.0600; z = 0.7287 }, (* H41 *)
1075 { x = 2.3303; y = -0.7921; z = 0.3815 }, (* H42 *)
1076 { x = 1.9353; y = -4.4465; z = 1.3419 }, (* H5 *)
1077 { x = 3.8895; y = -5.8371; z = 1.6762 }) (* H6 *)
1078 )
1079 )
1080
1081 let rC02
1082 = N(
1083 { a=0.5141; b=0.0246; c=0.8574; (* dgf_base_tfo *)
1084 d= -0.5547; e= -0.7529; f=0.3542;
1085 g=0.6542; h= -0.6577; i= -0.3734;
1086 tx= -9.1111; ty= -3.4598; tz= -3.2939 },
1087 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1088 d=0.0649; e=0.4366; f= -0.8973;
1089 g=0.5521; h= -0.7648; i= -0.3322;
1090 tx=1.6833; ty=6.8060; tz= -7.0011 },
1091 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1092 d= -0.4628; e= -0.6450; f= -0.6082;
1093 g=0.8168; h= -0.0436; i= -0.5753;
1094 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1095 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1096 d=0.8103; e= -0.5790; f=0.0906;
1097 g= -0.0255; h= -0.1894; i= -0.9816;
1098 tx=6.1203; ty= -7.1051; tz=3.1984 },
1099 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1100 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1101 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1102 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1103 { x = 4.3825; y = -6.6585; z = 4.0489 }, (* C5' *)
1104 { x = 4.6841; y = -7.2019; z = 4.9443 }, (* H5' *)
1105 { x = 3.6189; y = -5.8889; z = 4.1625 }, (* H5'' *)
1106 { x = 5.6255; y = -5.9175; z = 3.5998 }, (* C4' *)
1107 { x = 5.8732; y = -5.1228; z = 4.3034 }, (* H4' *)
1108 { x = 6.7337; y = -6.8605; z = 3.5222 }, (* O4' *)
1109 { x = 7.5932; y = -6.4923; z = 2.4548 }, (* C1' *)
1110 { x = 8.5661; y = -6.2983; z = 2.9064 }, (* H1' *)
1111 { x = 7.0527; y = -5.2012; z = 1.8322 }, (* C2' *)
1112 { x = 7.1627; y = -5.2525; z = 0.7490 }, (* H2'' *)
1113 { x = 7.6666; y = -4.1249; z = 2.4880 }, (* O2' *)
1114 { x = 8.5944; y = -4.2543; z = 2.6981 }, (* H2' *)
1115 { x = 5.5661; y = -5.3029; z = 2.2009 }, (* C3' *)
1116 { x = 5.0841; y = -6.0018; z = 1.5172 }, (* H3' *)
1117 { x = 4.9062; y = -4.0452; z = 2.2042 }, (* O3' *)
1118 { x = 7.6298; y = -7.6136; z = 1.4752 }, (* N1 *)
1119 { x = 8.6945; y = -8.7046; z = -0.2857 }, (* N3 *)
1120 { x = 8.6943; y = -7.6514; z = 0.6066 }, (* C2 *)
1121 { x = 7.7426; y = -9.6987; z = -0.3801 }, (* C4 *)
1122 { x = 6.6642; y = -9.5742; z = 0.5722 }, (* C5 *)
1123 { x = 6.6391; y = -8.5592; z = 1.4526 }, (* C6 *)
1124 (C (
1125 { x = 7.9033; y = -10.6371; z = -1.3010 }, (* N4 *)
1126 { x = 9.5840; y = -6.8186; z = 0.6136 }, (* O2 *)
1127 { x = 7.2009; y = -11.3604; z = -1.3619 }, (* H41 *)
1128 { x = 8.7058; y = -10.6168; z = -1.9140 }, (* H42 *)
1129 { x = 5.8585; y = -10.3083; z = 0.5822 }, (* H5 *)
1130 { x = 5.8197; y = -8.4773; z = 2.1667 }) (* H6 *)
1131 )
1132 )
1133
1134 let rC03
1135 = N(
1136 { a= -0.4993; b=0.0476; c=0.8651; (* dgf_base_tfo *)
1137 d=0.8078; e= -0.3353; f=0.4847;
1138 g=0.3132; h=0.9409; i=0.1290;
1139 tx=6.2989; ty= -5.2303; tz= -3.8577 },
1140 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1141 d=0.0649; e=0.4366; f= -0.8973;
1142 g=0.5521; h= -0.7648; i= -0.3322;
1143 tx=1.6833; ty=6.8060; tz= -7.0011 },
1144 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1145 d= -0.4628; e= -0.6450; f= -0.6082;
1146 g=0.8168; h= -0.0436; i= -0.5753;
1147 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1148 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1149 d=0.8103; e= -0.5790; f=0.0906;
1150 g= -0.0255; h= -0.1894; i= -0.9816;
1151 tx=6.1203; ty= -7.1051; tz=3.1984 },
1152 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1153 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1154 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1155 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1156 { x = 3.9938; y = -6.7042; z = 1.9023 }, (* C5' *)
1157 { x = 3.2332; y = -5.9343; z = 2.0319 }, (* H5' *)
1158 { x = 3.9666; y = -7.2863; z = 0.9812 }, (* H5'' *)
1159 { x = 5.3098; y = -5.9546; z = 1.8564 }, (* C4' *)
1160 { x = 5.3863; y = -5.3702; z = 0.9395 }, (* H4' *)
1161 { x = 5.3851; y = -5.0642; z = 3.0076 }, (* O4' *)
1162 { x = 6.7315; y = -4.9724; z = 3.4462 }, (* C1' *)
1163 { x = 7.0033; y = -3.9202; z = 3.3619 }, (* H1' *)
1164 { x = 7.5997; y = -5.8018; z = 2.4948 }, (* C2' *)
1165 { x = 8.3627; y = -6.3254; z = 3.0707 }, (* H2'' *)
1166 { x = 8.0410; y = -4.9501; z = 1.4724 }, (* O2' *)
1167 { x = 8.2781; y = -4.0644; z = 1.7570 }, (* H2' *)
1168 { x = 6.5701; y = -6.8129; z = 1.9714 }, (* C3' *)
1169 { x = 6.4186; y = -7.5809; z = 2.7299 }, (* H3' *)
1170 { x = 6.9357; y = -7.3841; z = 0.7235 }, (* O3' *)
1171 { x = 6.8024; y = -5.4718; z = 4.8475 }, (* N1 *)
1172 { x = 7.9218; y = -5.5700; z = 6.8877 }, (* N3 *)
1173 { x = 7.8908; y = -5.0886; z = 5.5944 }, (* C2 *)
1174 { x = 6.9789; y = -6.3827; z = 7.4823 }, (* C4 *)
1175 { x = 5.8742; y = -6.7319; z = 6.6202 }, (* C5 *)
1176 { x = 5.8182; y = -6.2769; z = 5.3570 }, (* C6 *)
1177 (C (
1178 { x = 7.1702; y = -6.7511; z = 8.7402 }, (* N4 *)
1179 { x = 8.7747; y = -4.3728; z = 5.1568 }, (* O2 *)
1180 { x = 6.4741; y = -7.3461; z = 9.1662 }, (* H41 *)
1181 { x = 7.9889; y = -6.4396; z = 9.2429 }, (* H42 *)
1182 { x = 5.0736; y = -7.3713; z = 6.9922 }, (* H5 *)
1183 { x = 4.9784; y = -6.5473; z = 4.7170 }) (* H6 *)
1184 )
1185 )
1186
1187 let rC04
1188 = N(
1189 { a= -0.5669; b= -0.8012; c=0.1918; (* dgf_base_tfo *)
1190 d= -0.8129; e=0.5817; f=0.0273;
1191 g= -0.1334; h= -0.1404; i= -0.9811;
1192 tx= -0.3279; ty=8.3874; tz=0.3355 },
1193 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1194 d=0.0649; e=0.4366; f= -0.8973;
1195 g=0.5521; h= -0.7648; i= -0.3322;
1196 tx=1.6833; ty=6.8060; tz= -7.0011 },
1197 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1198 d= -0.4628; e= -0.6450; f= -0.6082;
1199 g=0.8168; h= -0.0436; i= -0.5753;
1200 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1201 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1202 d=0.8103; e= -0.5790; f=0.0906;
1203 g= -0.0255; h= -0.1894; i= -0.9816;
1204 tx=6.1203; ty= -7.1051; tz=3.1984 },
1205 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1206 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1207 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1208 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1209 { x = 5.2416; y = -8.2422; z = 2.8181 }, (* C5' *)
1210 { x = 5.2050; y = -8.8128; z = 1.8901 }, (* H5' *)
1211 { x = 5.5368; y = -8.7738; z = 3.7227 }, (* H5'' *)
1212 { x = 6.3232; y = -7.2037; z = 2.6002 }, (* C4' *)
1213 { x = 7.3048; y = -7.6757; z = 2.5577 }, (* H4' *)
1214 { x = 6.0635; y = -6.5092; z = 1.3456 }, (* O4' *)
1215 { x = 6.4697; y = -5.1547; z = 1.4629 }, (* C1' *)
1216 { x = 7.2354; y = -5.0043; z = 0.7018 }, (* H1' *)
1217 { x = 7.0856; y = -4.9610; z = 2.8521 }, (* C2' *)
1218 { x = 6.7777; y = -3.9935; z = 3.2487 }, (* H2'' *)
1219 { x = 8.4627; y = -5.1992; z = 2.7423 }, (* O2' *)
1220 { x = 8.8693; y = -4.8638; z = 1.9399 }, (* H2' *)
1221 { x = 6.3877; y = -6.0809; z = 3.6362 }, (* C3' *)
1222 { x = 5.3770; y = -5.7562; z = 3.8834 }, (* H3' *)
1223 { x = 7.1024; y = -6.4754; z = 4.7985 }, (* O3' *)
1224 { x = 5.2764; y = -4.2883; z = 1.2538 }, (* N1 *)
1225 { x = 3.8961; y = -3.0896; z = -0.1893 }, (* N3 *)
1226 { x = 5.0095; y = -3.8907; z = -0.0346 }, (* C2 *)
1227 { x = 3.0480; y = -2.6632; z = 0.8116 }, (* C4 *)
1228 { x = 3.4093; y = -3.1310; z = 2.1292 }, (* C5 *)
1229 { x = 4.4878; y = -3.9124; z = 2.3088 }, (* C6 *)
1230 (C (
1231 { x = 2.0216; y = -1.8941; z = 0.4804 }, (* N4 *)
1232 { x = 5.7005; y = -4.2164; z = -0.9842 }, (* O2 *)
1233 { x = 1.4067; y = -1.5873; z = 1.2205 }, (* H41 *)
1234 { x = 1.8721; y = -1.6319; z = -0.4835 }, (* H42 *)
1235 { x = 2.8048; y = -2.8507; z = 2.9918 }, (* H5 *)
1236 { x = 4.7491; y = -4.2593; z = 3.3085 }) (* H6 *)
1237 )
1238 )
1239
1240 let rC05
1241 = N(
1242 { a= -0.6298; b=0.0246; c=0.7763; (* dgf_base_tfo *)
1243 d= -0.5226; e= -0.7529; f= -0.4001;
1244 g=0.5746; h= -0.6577; i=0.4870;
1245 tx= -0.0208; ty= -3.4598; tz= -9.6882 },
1246 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1247 d=0.0649; e=0.4366; f= -0.8973;
1248 g=0.5521; h= -0.7648; i= -0.3322;
1249 tx=1.6833; ty=6.8060; tz= -7.0011 },
1250 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1251 d= -0.4628; e= -0.6450; f= -0.6082;
1252 g=0.8168; h= -0.0436; i= -0.5753;
1253 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1254 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1255 d=0.8103; e= -0.5790; f=0.0906;
1256 g= -0.0255; h= -0.1894; i= -0.9816;
1257 tx=6.1203; ty= -7.1051; tz=3.1984 },
1258 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1259 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1260 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1261 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1262 { x = 4.3825; y = -6.6585; z = 4.0489 }, (* C5' *)
1263 { x = 4.6841; y = -7.2019; z = 4.9443 }, (* H5' *)
1264 { x = 3.6189; y = -5.8889; z = 4.1625 }, (* H5'' *)
1265 { x = 5.6255; y = -5.9175; z = 3.5998 }, (* C4' *)
1266 { x = 5.8732; y = -5.1228; z = 4.3034 }, (* H4' *)
1267 { x = 6.7337; y = -6.8605; z = 3.5222 }, (* O4' *)
1268 { x = 7.5932; y = -6.4923; z = 2.4548 }, (* C1' *)
1269 { x = 8.5661; y = -6.2983; z = 2.9064 }, (* H1' *)
1270 { x = 7.0527; y = -5.2012; z = 1.8322 }, (* C2' *)
1271 { x = 7.1627; y = -5.2525; z = 0.7490 }, (* H2'' *)
1272 { x = 7.6666; y = -4.1249; z = 2.4880 }, (* O2' *)
1273 { x = 8.5944; y = -4.2543; z = 2.6981 }, (* H2' *)
1274 { x = 5.5661; y = -5.3029; z = 2.2009 }, (* C3' *)
1275 { x = 5.0841; y = -6.0018; z = 1.5172 }, (* H3' *)
1276 { x = 4.9062; y = -4.0452; z = 2.2042 }, (* O3' *)
1277 { x = 7.6298; y = -7.6136; z = 1.4752 }, (* N1 *)
1278 { x = 8.5977; y = -9.5977; z = 0.7329 }, (* N3 *)
1279 { x = 8.5951; y = -8.5745; z = 1.6594 }, (* C2 *)
1280 { x = 7.7372; y = -9.7371; z = -0.3364 }, (* C4 *)
1281 { x = 6.7596; y = -8.6801; z = -0.4476 }, (* C5 *)
1282 { x = 6.7338; y = -7.6721; z = 0.4408 }, (* C6 *)
1283 (C (
1284 { x = 7.8849; y = -10.7881; z = -1.1289 }, (* N4 *)
1285 { x = 9.3993; y = -8.5377; z = 2.5743 }, (* O2 *)
1286 { x = 7.2499; y = -10.8809; z = -1.9088 }, (* H41 *)
1287 { x = 8.6122; y = -11.4649; z = -0.9468 }, (* H42 *)
1288 { x = 6.0317; y = -8.6941; z = -1.2588 }, (* H5 *)
1289 { x = 5.9901; y = -6.8809; z = 0.3459 }) (* H6 *)
1290 )
1291 )
1292
1293 let rC06
1294 = N(
1295 { a= -0.9837; b=0.0476; c= -0.1733; (* dgf_base_tfo *)
1296 d= -0.1792; e= -0.3353; f=0.9249;
1297 g= -0.0141; h=0.9409; i=0.3384;
1298 tx=5.7793; ty= -5.2303; tz=4.5997 },
1299 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
1300 d=0.0649; e=0.4366; f= -0.8973;
1301 g=0.5521; h= -0.7648; i= -0.3322;
1302 tx=1.6833; ty=6.8060; tz= -7.0011 },
1303 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
1304 d= -0.4628; e= -0.6450; f= -0.6082;
1305 g=0.8168; h= -0.0436; i= -0.5753;
1306 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
1307 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
1308 d=0.8103; e= -0.5790; f=0.0906;
1309 g= -0.0255; h= -0.1894; i= -0.9816;
1310 tx=6.1203; ty= -7.1051; tz=3.1984 },
1311 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
1312 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
1313 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
1314 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
1315 { x = 3.9938; y = -6.7042; z = 1.9023 }, (* C5' *)
1316 { x = 3.2332; y = -5.9343; z = 2.0319 }, (* H5' *)
1317 { x = 3.9666; y = -7.2863; z = 0.9812 }, (* H5'' *)
1318 { x = 5.3098; y = -5.9546; z = 1.8564 }, (* C4' *)
1319 { x = 5.3863; y = -5.3702; z = 0.9395 }, (* H4' *)
1320 { x = 5.3851; y = -5.0642; z = 3.0076 }, (* O4' *)
1321 { x = 6.7315; y = -4.9724; z = 3.4462 }, (* C1' *)
1322 { x = 7.0033; y = -3.9202; z = 3.3619 }, (* H1' *)
1323 { x = 7.5997; y = -5.8018; z = 2.4948 }, (* C2' *)
1324 { x = 8.3627; y = -6.3254; z = 3.0707 }, (* H2'' *)
1325 { x = 8.0410; y = -4.9501; z = 1.4724 }, (* O2' *)
1326 { x = 8.2781; y = -4.0644; z = 1.7570 }, (* H2' *)
1327 { x = 6.5701; y = -6.8129; z = 1.9714 }, (* C3' *)
1328 { x = 6.4186; y = -7.5809; z = 2.7299 }, (* H3' *)
1329 { x = 6.9357; y = -7.3841; z = 0.7235 }, (* O3' *)
1330 { x = 6.8024; y = -5.4718; z = 4.8475 }, (* N1 *)
1331 { x = 6.6920; y = -5.0495; z = 7.1354 }, (* N3 *)
1332 { x = 6.6201; y = -4.5500; z = 5.8506 }, (* C2 *)
1333 { x = 6.9254; y = -6.3614; z = 7.4926 }, (* C4 *)
1334 { x = 7.1046; y = -7.2543; z = 6.3718 }, (* C5 *)
1335 { x = 7.0391; y = -6.7951; z = 5.1106 }, (* C6 *)
1336 (C (
1337 { x = 6.9614; y = -6.6648; z = 8.7815 }, (* N4 *)
1338 { x = 6.4083; y = -3.3696; z = 5.6340 }, (* O2 *)
1339 { x = 7.1329; y = -7.6280; z = 9.0324 }, (* H41 *)
1340 { x = 6.8204; y = -5.9469; z = 9.4777 }, (* H42 *)
1341 { x = 7.2954; y = -8.3135; z = 6.5440 }, (* H5 *)
1342 { x = 7.1753; y = -7.4798; z = 4.2735 }) (* H6 *)
1343 )
1344 )
1345
1346 let rC07
1347 = N(
1348 { a=0.0033; b=0.2720; c= -0.9623; (* dgf_base_tfo *)
1349 d=0.3013; e= -0.9179; f= -0.2584;
1350 g= -0.9535; h= -0.2891; i= -0.0850;
1351 tx=43.0403; ty=13.7233; tz=34.5710 },
1352 { a=0.9187; b=0.2887; c=0.2694; (* P_O3'_275_tfo *)
1353 d=0.0302; e= -0.7316; f=0.6811;
1354 g=0.3938; h= -0.6176; i= -0.6808;
1355 tx= -48.4330; ty=26.3254; tz=13.6383 },
1356 { a= -0.1504; b=0.7744; c= -0.6145; (* P_O3'_180_tfo *)
1357 d=0.7581; e=0.4893; f=0.4311;
1358 g=0.6345; h= -0.4010; i= -0.6607;
1359 tx= -31.9784; ty= -13.4285; tz=44.9650 },
1360 { a= -0.6236; b= -0.7810; c= -0.0337; (* P_O3'_60_tfo *)
1361 d= -0.6890; e=0.5694; f= -0.4484;
1362 g=0.3694; h= -0.2564; i= -0.8932;
1363 tx=12.1105; ty=30.8774; tz=46.0946 },
1364 { x = 33.3400; y = 11.0980; z = 46.1750 }, (* P *)
1365 { x = 34.5130; y = 10.2320; z = 46.4660 }, (* O1P *)
1366 { x = 33.4130; y = 12.3960; z = 46.9340 }, (* O2P *)
1367 { x = 31.9810; y = 10.3390; z = 46.4820 }, (* O5' *)
1368 { x = 30.8152; y = 11.1619; z = 46.2003 }, (* C5' *)
1369 { x = 30.4519; y = 10.9454; z = 45.1957 }, (* H5' *)
1370 { x = 31.0379; y = 12.2016; z = 46.4400 }, (* H5'' *)
1371 { x = 29.7081; y = 10.7448; z = 47.1428 }, (* C4' *)
1372 { x = 28.8710; y = 11.4416; z = 47.0982 }, (* H4' *)
1373 { x = 29.2550; y = 9.4394; z = 46.8162 }, (* O4' *)
1374 { x = 29.3907; y = 8.5625; z = 47.9460 }, (* C1' *)
1375 { x = 28.4416; y = 8.5669; z = 48.4819 }, (* H1' *)
1376 { x = 30.4468; y = 9.2031; z = 48.7952 }, (* C2' *)
1377 { x = 31.4222; y = 8.9651; z = 48.3709 }, (* H2'' *)
1378 { x = 30.3701; y = 8.9157; z = 50.1624 }, (* O2' *)
1379 { x = 30.0652; y = 8.0304; z = 50.3740 }, (* H2' *)
1380 { x = 30.1622; y = 10.6879; z = 48.6120 }, (* C3' *)
1381 { x = 31.0952; y = 11.2399; z = 48.7254 }, (* H3' *)
1382 { x = 29.1076; y = 11.1535; z = 49.4702 }, (* O3' *)
1383 { x = 29.7883; y = 7.2209; z = 47.5235 }, (* N1 *)
1384 { x = 29.1825; y = 5.0438; z = 46.8275 }, (* N3 *)
1385 { x = 28.8008; y = 6.2912; z = 47.2263 }, (* C2 *)
1386 { x = 30.4888; y = 4.6890; z = 46.7186 }, (* C4 *)
1387 { x = 31.5034; y = 5.6405; z = 47.0249 }, (* C5 *)
1388 { x = 31.1091; y = 6.8691; z = 47.4156 }, (* C6 *)
1389 (C (
1390 { x = 30.8109; y = 3.4584; z = 46.3336 }, (* N4 *)
1391 { x = 27.6171; y = 6.5989; z = 47.3189 }, (* O2 *)
1392 { x = 31.7923; y = 3.2301; z = 46.2638 }, (* H41 *)
1393 { x = 30.0880; y = 2.7857; z = 46.1215 }, (* H42 *)
1394 { x = 32.5542; y = 5.3634; z = 46.9395 }, (* H5 *)
1395 { x = 31.8523; y = 7.6279; z = 47.6603 }) (* H6 *)
1396 )
1397 )
1398
1399 let rC08
1400 = N(
1401 { a=0.0797; b= -0.6026; c= -0.7941; (* dgf_base_tfo *)
1402 d=0.7939; e=0.5201; f= -0.3150;
1403 g=0.6028; h= -0.6054; i=0.5198;
1404 tx= -36.8341; ty=41.5293; tz=1.6628 },
1405 { a=0.9187; b=0.2887; c=0.2694; (* P_O3'_275_tfo *)
1406 d=0.0302; e= -0.7316; f=0.6811;
1407 g=0.3938; h= -0.6176; i= -0.6808;
1408 tx= -48.4330; ty=26.3254; tz=13.6383 },
1409 { a= -0.1504; b=0.7744; c= -0.6145; (* P_O3'_180_tfo *)
1410 d=0.7581; e=0.4893; f=0.4311;
1411 g=0.6345; h= -0.4010; i= -0.6607;
1412 tx= -31.9784; ty= -13.4285; tz=44.9650 },
1413 { a= -0.6236; b= -0.7810; c= -0.0337; (* P_O3'_60_tfo *)
1414 d= -0.6890; e=0.5694; f= -0.4484;
1415 g=0.3694; h= -0.2564; i= -0.8932;
1416 tx=12.1105; ty=30.8774; tz=46.0946 },
1417 { x = 33.3400; y = 11.0980; z = 46.1750 }, (* P *)
1418 { x = 34.5130; y = 10.2320; z = 46.4660 }, (* O1P *)
1419 { x = 33.4130; y = 12.3960; z = 46.9340 }, (* O2P *)
1420 { x = 31.9810; y = 10.3390; z = 46.4820 }, (* O5' *)
1421 { x = 31.8779; y = 9.9369; z = 47.8760 }, (* C5' *)
1422 { x = 31.3239; y = 10.6931; z = 48.4322 }, (* H5' *)
1423 { x = 32.8647; y = 9.6624; z = 48.2489 }, (* H5'' *)
1424 { x = 31.0429; y = 8.6773; z = 47.9401 }, (* C4' *)
1425 { x = 31.0779; y = 8.2331; z = 48.9349 }, (* H4' *)
1426 { x = 29.6956; y = 8.9669; z = 47.5983 }, (* O4' *)
1427 { x = 29.2784; y = 8.1700; z = 46.4782 }, (* C1' *)
1428 { x = 28.8006; y = 7.2731; z = 46.8722 }, (* H1' *)
1429 { x = 30.5544; y = 7.7940; z = 45.7875 }, (* C2' *)
1430 { x = 30.8837; y = 8.6410; z = 45.1856 }, (* H2'' *)
1431 { x = 30.5100; y = 6.6007; z = 45.0582 }, (* O2' *)
1432 { x = 29.6694; y = 6.4168; z = 44.6326 }, (* H2' *)
1433 { x = 31.5146; y = 7.5954; z = 46.9527 }, (* C3' *)
1434 { x = 32.5255; y = 7.8261; z = 46.6166 }, (* H3' *)
1435 { x = 31.3876; y = 6.2951; z = 47.5516 }, (* O3' *)
1436 { x = 28.3976; y = 8.9302; z = 45.5933 }, (* N1 *)
1437 { x = 26.2155; y = 9.6135; z = 44.9910 }, (* N3 *)
1438 { x = 27.0281; y = 8.8961; z = 45.8192 }, (* C2 *)
1439 { x = 26.7044; y = 10.3489; z = 43.9595 }, (* C4 *)
1440 { x = 28.1088; y = 10.3837; z = 43.7247 }, (* C5 *)
1441 { x = 28.8978; y = 9.6708; z = 44.5535 }, (* C6 *)
1442 (C (
1443 { x = 25.8715; y = 11.0249; z = 43.1749 }, (* N4 *)
1444 { x = 26.5733; y = 8.2371; z = 46.7484 }, (* O2 *)
1445 { x = 26.2707; y = 11.5609; z = 42.4177 }, (* H41 *)
1446 { x = 24.8760; y = 10.9939; z = 43.3427 }, (* H42 *)
1447 { x = 28.5089; y = 10.9722; z = 42.8990 }, (* H5 *)
1448 { x = 29.9782; y = 9.6687; z = 44.4097 }) (* H6 *)
1449 )
1450 )
1451
1452 let rC09
1453 = N(
1454 { a=0.8727; b=0.4760; c= -0.1091; (* dgf_base_tfo *)
1455 d= -0.4188; e=0.6148; f= -0.6682;
1456 g= -0.2510; h=0.6289; i=0.7359;
1457 tx= -8.1687; ty= -52.0761; tz= -25.0726 },
1458 { a=0.9187; b=0.2887; c=0.2694; (* P_O3'_275_tfo *)
1459 d=0.0302; e= -0.7316; f=0.6811;
1460 g=0.3938; h= -0.6176; i= -0.6808;
1461 tx= -48.4330; ty=26.3254; tz=13.6383 },
1462 { a= -0.1504; b=0.7744; c= -0.6145; (* P_O3'_180_tfo *)
1463 d=0.7581; e=0.4893; f=0.4311;
1464 g=0.6345; h= -0.4010; i= -0.6607;
1465 tx= -31.9784; ty= -13.4285; tz=44.9650 },
1466 { a= -0.6236; b= -0.7810; c= -0.0337; (* P_O3'_60_tfo *)
1467 d= -0.6890; e=0.5694; f= -0.4484;
1468 g=0.3694; h= -0.2564; i= -0.8932;
1469 tx=12.1105; ty=30.8774; tz=46.0946 },
1470 { x = 33.3400; y = 11.0980; z = 46.1750 }, (* P *)
1471 { x = 34.5130; y = 10.2320; z = 46.4660 }, (* O1P *)
1472 { x = 33.4130; y = 12.3960; z = 46.9340 }, (* O2P *)
1473 { x = 31.9810; y = 10.3390; z = 46.4820 }, (* O5' *)
1474 { x = 30.8152; y = 11.1619; z = 46.2003 }, (* C5' *)
1475 { x = 30.4519; y = 10.9454; z = 45.1957 }, (* H5' *)
1476 { x = 31.0379; y = 12.2016; z = 46.4400 }, (* H5'' *)
1477 { x = 29.7081; y = 10.7448; z = 47.1428 }, (* C4' *)
1478 { x = 29.4506; y = 9.6945; z = 47.0059 }, (* H4' *)
1479 { x = 30.1045; y = 10.9634; z = 48.4885 }, (* O4' *)
1480 { x = 29.1794; y = 11.8418; z = 49.1490 }, (* C1' *)
1481 { x = 28.4388; y = 11.2210; z = 49.6533 }, (* H1' *)
1482 { x = 28.5211; y = 12.6008; z = 48.0367 }, (* C2' *)
1483 { x = 29.1947; y = 13.3949; z = 47.7147 }, (* H2'' *)
1484 { x = 27.2316; y = 13.0683; z = 48.3134 }, (* O2' *)
1485 { x = 27.0851; y = 13.3391; z = 49.2227 }, (* H2' *)
1486 { x = 28.4131; y = 11.5507; z = 46.9391 }, (* C3' *)
1487 { x = 28.4451; y = 12.0512; z = 45.9713 }, (* H3' *)
1488 { x = 27.2707; y = 10.6955; z = 47.1097 }, (* O3' *)
1489 { x = 29.8751; y = 12.7405; z = 50.0682 }, (* N1 *)
1490 { x = 30.7172; y = 13.1841; z = 52.2328 }, (* N3 *)
1491 { x = 30.0617; y = 12.3404; z = 51.3847 }, (* C2 *)
1492 { x = 31.1834; y = 14.3941; z = 51.8297 }, (* C4 *)
1493 { x = 30.9913; y = 14.8074; z = 50.4803 }, (* C5 *)
1494 { x = 30.3434; y = 13.9610; z = 49.6548 }, (* C6 *)
1495 (C (
1496 { x = 31.8090; y = 15.1847; z = 52.6957 }, (* N4 *)
1497 { x = 29.6470; y = 11.2494; z = 51.7616 }, (* O2 *)
1498 { x = 32.1422; y = 16.0774; z = 52.3606 }, (* H41 *)
1499 { x = 31.9392; y = 14.8893; z = 53.6527 }, (* H42 *)
1500 { x = 31.3632; y = 15.7771; z = 50.1491 }, (* H5 *)
1501 { x = 30.1742; y = 14.2374; z = 48.6141 }) (* H6 *)
1502 )
1503 )
1504
1505 let rC10
1506 = N(
1507 { a=0.1549; b=0.8710; c= -0.4663; (* dgf_base_tfo *)
1508 d=0.6768; e= -0.4374; f= -0.5921;
1509 g= -0.7197; h= -0.2239; i= -0.6572;
1510 tx=25.2447; ty= -14.1920; tz=50.3201 },
1511 { a=0.9187; b=0.2887; c=0.2694; (* P_O3'_275_tfo *)
1512 d=0.0302; e= -0.7316; f=0.6811;
1513 g=0.3938; h= -0.6176; i= -0.6808;
1514 tx= -48.4330; ty=26.3254; tz=13.6383 },
1515 { a= -0.1504; b=0.7744; c= -0.6145; (* P_O3'_180_tfo *)
1516 d=0.7581; e=0.4893; f=0.4311;
1517 g=0.6345; h= -0.4010; i= -0.6607;
1518 tx= -31.9784; ty= -13.4285; tz=44.9650 },
1519 { a= -0.6236; b= -0.7810; c= -0.0337; (* P_O3'_60_tfo *)
1520 d= -0.6890; e=0.5694; f= -0.4484;
1521 g=0.3694; h= -0.2564; i= -0.8932;
1522 tx=12.1105; ty=30.8774; tz=46.0946 },
1523 { x = 33.3400; y = 11.0980; z = 46.1750 }, (* P *)
1524 { x = 34.5130; y = 10.2320; z = 46.4660 }, (* O1P *)
1525 { x = 33.4130; y = 12.3960; z = 46.9340 }, (* O2P *)
1526 { x = 31.9810; y = 10.3390; z = 46.4820 }, (* O5' *)
1527 { x = 31.8779; y = 9.9369; z = 47.8760 }, (* C5' *)
1528 { x = 31.3239; y = 10.6931; z = 48.4322 }, (* H5' *)
1529 { x = 32.8647; y = 9.6624; z = 48.2489 }, (* H5'' *)
1530 { x = 31.0429; y = 8.6773; z = 47.9401 }, (* C4' *)
1531 { x = 30.0440; y = 8.8473; z = 47.5383 }, (* H4' *)
1532 { x = 31.6749; y = 7.6351; z = 47.2119 }, (* O4' *)
1533 { x = 31.9159; y = 6.5022; z = 48.0616 }, (* C1' *)
1534 { x = 31.0691; y = 5.8243; z = 47.9544 }, (* H1' *)
1535 { x = 31.9300; y = 7.0685; z = 49.4493 }, (* C2' *)
1536 { x = 32.9024; y = 7.5288; z = 49.6245 }, (* H2'' *)
1537 { x = 31.5672; y = 6.1750; z = 50.4632 }, (* O2' *)
1538 { x = 31.8416; y = 5.2663; z = 50.3200 }, (* H2' *)
1539 { x = 30.8618; y = 8.1514; z = 49.3749 }, (* C3' *)
1540 { x = 31.1122; y = 8.9396; z = 50.0850 }, (* H3' *)
1541 { x = 29.5351; y = 7.6245; z = 49.5409 }, (* O3' *)
1542 { x = 33.1890; y = 5.8629; z = 47.7343 }, (* N1 *)
1543 { x = 34.4004; y = 4.2636; z = 46.4828 }, (* N3 *)
1544 { x = 33.2062; y = 4.8497; z = 46.7851 }, (* C2 *)
1545 { x = 35.5600; y = 4.6374; z = 47.0822 }, (* C4 *)
1546 { x = 35.5444; y = 5.6751; z = 48.0577 }, (* C5 *)
1547 { x = 34.3565; y = 6.2450; z = 48.3432 }, (* C6 *)
1548 (C (
1549 { x = 36.6977; y = 4.0305; z = 46.7598 }, (* N4 *)
1550 { x = 32.1661; y = 4.5034; z = 46.2348 }, (* O2 *)
1551 { x = 37.5405; y = 4.3347; z = 47.2259 }, (* H41 *)
1552 { x = 36.7033; y = 3.2923; z = 46.0706 }, (* H42 *)
1553 { x = 36.4713; y = 5.9811; z = 48.5428 }, (* H5 *)
1554 { x = 34.2986; y = 7.0426; z = 49.0839 }) (* H6 *)
1555 )
1556 )
1557
1558 let rCs = [rC01;rC02;rC03;rC04;rC05;rC06;rC07;rC08;rC09;rC10]
1559
1560 let rG
1561 = N(
1562 { a= -0.0018; b= -0.8207; c=0.5714; (* dgf_base_tfo *)
1563 d=0.2679; e= -0.5509; f= -0.7904;
1564 g=0.9634; h=0.1517; i=0.2209;
1565 tx=0.0073; ty=8.4030; tz=0.6232 },
1566 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1567 d= -0.0433; e= -0.4257; f=0.9038;
1568 g= -0.5788; h=0.7480; i=0.3246;
1569 tx=1.5227; ty=6.9114; tz= -7.0765 },
1570 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1571 d=0.4552; e=0.6637; f=0.5935;
1572 g= -0.8042; h=0.0203; i=0.5941;
1573 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1574 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1575 d= -0.8247; e=0.5587; f= -0.0878;
1576 g=0.0426; h=0.2162; i=0.9754;
1577 tx=6.2694; ty= -7.0540; tz=3.3316 },
1578 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1579 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1580 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1581 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1582 { x = 5.4550; y = 8.2120; z = -2.8810 }, (* C5' *)
1583 { x = 5.4546; y = 8.8508; z = -1.9978 }, (* H5' *)
1584 { x = 5.7588; y = 8.6625; z = -3.8259 }, (* H5'' *)
1585 { x = 6.4970; y = 7.1480; z = -2.5980 }, (* C4' *)
1586 { x = 7.4896; y = 7.5919; z = -2.5214 }, (* H4' *)
1587 { x = 6.1630; y = 6.4860; z = -1.3440 }, (* O4' *)
1588 { x = 6.5400; y = 5.1200; z = -1.4190 }, (* C1' *)
1589 { x = 7.2763; y = 4.9681; z = -0.6297 }, (* H1' *)
1590 { x = 7.1940; y = 4.8830; z = -2.7770 }, (* C2' *)
1591 { x = 6.8667; y = 3.9183; z = -3.1647 }, (* H2'' *)
1592 { x = 8.5860; y = 5.0910; z = -2.6140 }, (* O2' *)
1593 { x = 8.9510; y = 4.7626; z = -1.7890 }, (* H2' *)
1594 { x = 6.5720; y = 6.0040; z = -3.6090 }, (* C3' *)
1595 { x = 5.5636; y = 5.7066; z = -3.8966 }, (* H3' *)
1596 { x = 7.3801; y = 6.3562; z = -4.7350 }, (* O3' *)
1597 { x = 4.7150; y = 0.4910; z = -0.1360 }, (* N1 *)
1598 { x = 6.3490; y = 2.1730; z = -0.6020 }, (* N3 *)
1599 { x = 5.9530; y = 0.9650; z = -0.2670 }, (* C2 *)
1600 { x = 5.2900; y = 2.9790; z = -0.8260 }, (* C4 *)
1601 { x = 3.9720; y = 2.6390; z = -0.7330 }, (* C5 *)
1602 { x = 3.6770; y = 1.3160; z = -0.3660 }, (* C6 *)
1603 (G (
1604 { x = 6.8426; y = 0.0056; z = -0.0019 }, (* N2 *)
1605 { x = 3.1660; y = 3.7290; z = -1.0360 }, (* N7 *)
1606 { x = 5.3170; y = 4.2990; z = -1.1930 }, (* N9 *)
1607 { x = 4.0100; y = 4.6780; z = -1.2990 }, (* C8 *)
1608 { x = 2.4280; y = 0.8450; z = -0.2360 }, (* O6 *)
1609 { x = 4.6151; y = -0.4677; z = 0.1305 }, (* H1 *)
1610 { x = 6.6463; y = -0.9463; z = 0.2729 }, (* H21 *)
1611 { x = 7.8170; y = 0.2642; z = -0.0640 }, (* H22 *)
1612 { x = 3.4421; y = 5.5744; z = -1.5482 }) (* H8 *)
1613 )
1614 )
1615
1616 let rG01
1617 = N(
1618 { a= -0.0043; b= -0.8175; c=0.5759; (* dgf_base_tfo *)
1619 d=0.2617; e= -0.5567; f= -0.7884;
1620 g=0.9651; h=0.1473; i=0.2164;
1621 tx=0.0359; ty=8.3929; tz=0.5532 },
1622 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1623 d= -0.0433; e= -0.4257; f=0.9038;
1624 g= -0.5788; h=0.7480; i=0.3246;
1625 tx=1.5227; ty=6.9114; tz= -7.0765 },
1626 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1627 d=0.4552; e=0.6637; f=0.5935;
1628 g= -0.8042; h=0.0203; i=0.5941;
1629 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1630 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1631 d= -0.8247; e=0.5587; f= -0.0878;
1632 g=0.0426; h=0.2162; i=0.9754;
1633 tx=6.2694; ty= -7.0540; tz=3.3316 },
1634 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1635 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1636 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1637 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1638 { x = 5.4352; y = 8.2183; z = -2.7757 }, (* C5' *)
1639 { x = 5.3830; y = 8.7883; z = -1.8481 }, (* H5' *)
1640 { x = 5.7729; y = 8.7436; z = -3.6691 }, (* H5'' *)
1641 { x = 6.4830; y = 7.1518; z = -2.5252 }, (* C4' *)
1642 { x = 7.4749; y = 7.5972; z = -2.4482 }, (* H4' *)
1643 { x = 6.1626; y = 6.4620; z = -1.2827 }, (* O4' *)
1644 { x = 6.5431; y = 5.0992; z = -1.3905 }, (* C1' *)
1645 { x = 7.2871; y = 4.9328; z = -0.6114 }, (* H1' *)
1646 { x = 7.1852; y = 4.8935; z = -2.7592 }, (* C2' *)
1647 { x = 6.8573; y = 3.9363; z = -3.1645 }, (* H2'' *)
1648 { x = 8.5780; y = 5.1025; z = -2.6046 }, (* O2' *)
1649 { x = 8.9516; y = 4.7577; z = -1.7902 }, (* H2' *)
1650 { x = 6.5522; y = 6.0300; z = -3.5612 }, (* C3' *)
1651 { x = 5.5420; y = 5.7356; z = -3.8459 }, (* H3' *)
1652 { x = 7.3487; y = 6.4089; z = -4.6867 }, (* O3' *)
1653 { x = 4.7442; y = 0.4514; z = -0.1390 }, (* N1 *)
1654 { x = 6.3687; y = 2.1459; z = -0.5926 }, (* N3 *)
1655 { x = 5.9795; y = 0.9335; z = -0.2657 }, (* C2 *)
1656 { x = 5.3052; y = 2.9471; z = -0.8125 }, (* C4 *)
1657 { x = 3.9891; y = 2.5987; z = -0.7230 }, (* C5 *)
1658 { x = 3.7016; y = 1.2717; z = -0.3647 }, (* C6 *)
1659 (G (
1660 { x = 6.8745; y = -0.0224; z = -0.0058 }, (* N2 *)
1661 { x = 3.1770; y = 3.6859; z = -1.0198 }, (* N7 *)
1662 { x = 5.3247; y = 4.2695; z = -1.1710 }, (* N9 *)
1663 { x = 4.0156; y = 4.6415; z = -1.2759 }, (* C8 *)
1664 { x = 2.4553; y = 0.7925; z = -0.2390 }, (* O6 *)
1665 { x = 4.6497; y = -0.5095; z = 0.1212 }, (* H1 *)
1666 { x = 6.6836; y = -0.9771; z = 0.2627 }, (* H21 *)
1667 { x = 7.8474; y = 0.2424; z = -0.0653 }, (* H22 *)
1668 { x = 3.4426; y = 5.5361; z = -1.5199 }) (* H8 *)
1669 )
1670 )
1671
1672 let rG02
1673 = N(
1674 { a=0.5566; b=0.0449; c=0.8296; (* dgf_base_tfo *)
1675 d=0.5125; e=0.7673; f= -0.3854;
1676 g= -0.6538; h=0.6397; i=0.4041;
1677 tx= -9.1161; ty= -3.7679; tz= -2.9968 },
1678 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1679 d= -0.0433; e= -0.4257; f=0.9038;
1680 g= -0.5788; h=0.7480; i=0.3246;
1681 tx=1.5227; ty=6.9114; tz= -7.0765 },
1682 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1683 d=0.4552; e=0.6637; f=0.5935;
1684 g= -0.8042; h=0.0203; i=0.5941;
1685 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1686 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1687 d= -0.8247; e=0.5587; f= -0.0878;
1688 g=0.0426; h=0.2162; i=0.9754;
1689 tx=6.2694; ty= -7.0540; tz=3.3316 },
1690 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1691 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1692 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1693 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1694 { x = 4.5778; y = 6.6594; z = -4.0364 }, (* C5' *)
1695 { x = 4.9220; y = 7.1963; z = -4.9204 }, (* H5' *)
1696 { x = 3.7996; y = 5.9091; z = -4.1764 }, (* H5'' *)
1697 { x = 5.7873; y = 5.8869; z = -3.5482 }, (* C4' *)
1698 { x = 6.0405; y = 5.0875; z = -4.2446 }, (* H4' *)
1699 { x = 6.9135; y = 6.8036; z = -3.4310 }, (* O4' *)
1700 { x = 7.7293; y = 6.4084; z = -2.3392 }, (* C1' *)
1701 { x = 8.7078; y = 6.1815; z = -2.7624 }, (* H1' *)
1702 { x = 7.1305; y = 5.1418; z = -1.7347 }, (* C2' *)
1703 { x = 7.2040; y = 5.1982; z = -0.6486 }, (* H2'' *)
1704 { x = 7.7417; y = 4.0392; z = -2.3813 }, (* O2' *)
1705 { x = 8.6785; y = 4.1443; z = -2.5630 }, (* H2' *)
1706 { x = 5.6666; y = 5.2728; z = -2.1536 }, (* C3' *)
1707 { x = 5.1747; y = 5.9805; z = -1.4863 }, (* H3' *)
1708 { x = 4.9997; y = 4.0086; z = -2.1973 }, (* O3' *)
1709 { x = 10.3245; y = 8.5459; z = 1.5467 }, (* N1 *)
1710 { x = 9.8051; y = 6.9432; z = -0.1497 }, (* N3 *)
1711 { x = 10.5175; y = 7.4328; z = 0.8408 }, (* C2 *)
1712 { x = 8.7523; y = 7.7422; z = -0.4228 }, (* C4 *)
1713 { x = 8.4257; y = 8.9060; z = 0.2099 }, (* C5 *)
1714 { x = 9.2665; y = 9.3242; z = 1.2540 }, (* C6 *)
1715 (G (
1716 { x = 11.6077; y = 6.7966; z = 1.2752 }, (* N2 *)
1717 { x = 7.2750; y = 9.4537; z = -0.3428 }, (* N7 *)
1718 { x = 7.7962; y = 7.5519; z = -1.3859 }, (* N9 *)
1719 { x = 6.9479; y = 8.6157; z = -1.2771 }, (* C8 *)
1720 { x = 9.0664; y = 10.4462; z = 1.9610 }, (* O6 *)
1721 { x = 10.9838; y = 8.7524; z = 2.2697 }, (* H1 *)
1722 { x = 12.2274; y = 7.0896; z = 2.0170 }, (* H21 *)
1723 { x = 11.8502; y = 5.9398; z = 0.7984 }, (* H22 *)
1724 { x = 6.0430; y = 8.9853; z = -1.7594 }) (* H8 *)
1725 )
1726 )
1727
1728 let rG03
1729 = N(
1730 { a= -0.5021; b=0.0731; c=0.8617; (* dgf_base_tfo *)
1731 d= -0.8112; e=0.3054; f= -0.4986;
1732 g= -0.2996; h= -0.9494; i= -0.0940;
1733 tx=6.4273; ty= -5.1944; tz= -3.7807 },
1734 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1735 d= -0.0433; e= -0.4257; f=0.9038;
1736 g= -0.5788; h=0.7480; i=0.3246;
1737 tx=1.5227; ty=6.9114; tz= -7.0765 },
1738 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1739 d=0.4552; e=0.6637; f=0.5935;
1740 g= -0.8042; h=0.0203; i=0.5941;
1741 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1742 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1743 d= -0.8247; e=0.5587; f= -0.0878;
1744 g=0.0426; h=0.2162; i=0.9754;
1745 tx=6.2694; ty= -7.0540; tz=3.3316 },
1746 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1747 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1748 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1749 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1750 { x = 4.1214; y = 6.7116; z = -1.9049 }, (* C5' *)
1751 { x = 3.3465; y = 5.9610; z = -2.0607 }, (* H5' *)
1752 { x = 4.0789; y = 7.2928; z = -0.9837 }, (* H5'' *)
1753 { x = 5.4170; y = 5.9293; z = -1.8186 }, (* C4' *)
1754 { x = 5.4506; y = 5.3400; z = -0.9023 }, (* H4' *)
1755 { x = 5.5067; y = 5.0417; z = -2.9703 }, (* O4' *)
1756 { x = 6.8650; y = 4.9152; z = -3.3612 }, (* C1' *)
1757 { x = 7.1090; y = 3.8577; z = -3.2603 }, (* H1' *)
1758 { x = 7.7152; y = 5.7282; z = -2.3894 }, (* C2' *)
1759 { x = 8.5029; y = 6.2356; z = -2.9463 }, (* H2'' *)
1760 { x = 8.1036; y = 4.8568; z = -1.3419 }, (* O2' *)
1761 { x = 8.3270; y = 3.9651; z = -1.6184 }, (* H2' *)
1762 { x = 6.7003; y = 6.7565; z = -1.8911 }, (* C3' *)
1763 { x = 6.5898; y = 7.5329; z = -2.6482 }, (* H3' *)
1764 { x = 7.0505; y = 7.2878; z = -0.6105 }, (* O3' *)
1765 { x = 9.6740; y = 4.7656; z = -7.6614 }, (* N1 *)
1766 { x = 9.0739; y = 4.3013; z = -5.3941 }, (* N3 *)
1767 { x = 9.8416; y = 4.2192; z = -6.4581 }, (* C2 *)
1768 { x = 7.9885; y = 5.0632; z = -5.6446 }, (* C4 *)
1769 { x = 7.6822; y = 5.6856; z = -6.8194 }, (* C5 *)
1770 { x = 8.5831; y = 5.5215; z = -7.8840 }, (* C6 *)
1771 (G (
1772 { x = 10.9733; y = 3.5117; z = -6.4286 }, (* N2 *)
1773 { x = 6.4857; y = 6.3816; z = -6.7035 }, (* N7 *)
1774 { x = 6.9740; y = 5.3703; z = -4.7760 }, (* N9 *)
1775 { x = 6.1133; y = 6.1613; z = -5.4808 }, (* C8 *)
1776 { x = 8.4084; y = 6.0747; z = -9.0933 }, (* O6 *)
1777 { x = 10.3759; y = 4.5855; z = -8.3504 }, (* H1 *)
1778 { x = 11.6254; y = 3.3761; z = -7.1879 }, (* H21 *)
1779 { x = 11.1917; y = 3.0460; z = -5.5593 }, (* H22 *)
1780 { x = 5.1705; y = 6.6830; z = -5.3167 }) (* H8 *)
1781 )
1782 )
1783
1784 let rG04
1785 = N(
1786 { a= -0.5426; b= -0.8175; c=0.1929; (* dgf_base_tfo *)
1787 d=0.8304; e= -0.5567; f= -0.0237;
1788 g=0.1267; h=0.1473; i=0.9809;
1789 tx= -0.5075; ty=8.3929; tz=0.2229 },
1790 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1791 d= -0.0433; e= -0.4257; f=0.9038;
1792 g= -0.5788; h=0.7480; i=0.3246;
1793 tx=1.5227; ty=6.9114; tz= -7.0765 },
1794 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1795 d=0.4552; e=0.6637; f=0.5935;
1796 g= -0.8042; h=0.0203; i=0.5941;
1797 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1798 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1799 d= -0.8247; e=0.5587; f= -0.0878;
1800 g=0.0426; h=0.2162; i=0.9754;
1801 tx=6.2694; ty= -7.0540; tz=3.3316 },
1802 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1803 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1804 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1805 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1806 { x = 5.4352; y = 8.2183; z = -2.7757 }, (* C5' *)
1807 { x = 5.3830; y = 8.7883; z = -1.8481 }, (* H5' *)
1808 { x = 5.7729; y = 8.7436; z = -3.6691 }, (* H5'' *)
1809 { x = 6.4830; y = 7.1518; z = -2.5252 }, (* C4' *)
1810 { x = 7.4749; y = 7.5972; z = -2.4482 }, (* H4' *)
1811 { x = 6.1626; y = 6.4620; z = -1.2827 }, (* O4' *)
1812 { x = 6.5431; y = 5.0992; z = -1.3905 }, (* C1' *)
1813 { x = 7.2871; y = 4.9328; z = -0.6114 }, (* H1' *)
1814 { x = 7.1852; y = 4.8935; z = -2.7592 }, (* C2' *)
1815 { x = 6.8573; y = 3.9363; z = -3.1645 }, (* H2'' *)
1816 { x = 8.5780; y = 5.1025; z = -2.6046 }, (* O2' *)
1817 { x = 8.9516; y = 4.7577; z = -1.7902 }, (* H2' *)
1818 { x = 6.5522; y = 6.0300; z = -3.5612 }, (* C3' *)
1819 { x = 5.5420; y = 5.7356; z = -3.8459 }, (* H3' *)
1820 { x = 7.3487; y = 6.4089; z = -4.6867 }, (* O3' *)
1821 { x = 3.6343; y = 2.6680; z = 2.0783 }, (* N1 *)
1822 { x = 5.4505; y = 3.9805; z = 1.2446 }, (* N3 *)
1823 { x = 4.7540; y = 3.3816; z = 2.1851 }, (* C2 *)
1824 { x = 4.8805; y = 3.7951; z = 0.0354 }, (* C4 *)
1825 { x = 3.7416; y = 3.0925; z = -0.2305 }, (* C5 *)
1826 { x = 3.0873; y = 2.4980; z = 0.8606 }, (* C6 *)
1827 (G (
1828 { x = 5.1433; y = 3.4373; z = 3.4609 }, (* N2 *)
1829 { x = 3.4605; y = 3.1184; z = -1.5906 }, (* N7 *)
1830 { x = 5.3247; y = 4.2695; z = -1.1710 }, (* N9 *)
1831 { x = 4.4244; y = 3.8244; z = -2.0953 }, (* C8 *)
1832 { x = 1.9600; y = 1.7805; z = 0.7462 }, (* O6 *)
1833 { x = 3.2489; y = 2.2879; z = 2.9191 }, (* H1 *)
1834 { x = 4.6785; y = 3.0243; z = 4.2568 }, (* H21 *)
1835 { x = 5.9823; y = 3.9654; z = 3.6539 }, (* H22 *)
1836 { x = 4.2675; y = 3.8876; z = -3.1721 }) (* H8 *)
1837 )
1838 )
1839
1840 let rG05
1841 = N(
1842 { a= -0.5891; b=0.0449; c=0.8068; (* dgf_base_tfo *)
1843 d=0.5375; e=0.7673; f=0.3498;
1844 g= -0.6034; h=0.6397; i= -0.4762;
1845 tx= -0.3019; ty= -3.7679; tz= -9.5913 },
1846 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1847 d= -0.0433; e= -0.4257; f=0.9038;
1848 g= -0.5788; h=0.7480; i=0.3246;
1849 tx=1.5227; ty=6.9114; tz= -7.0765 },
1850 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1851 d=0.4552; e=0.6637; f=0.5935;
1852 g= -0.8042; h=0.0203; i=0.5941;
1853 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1854 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1855 d= -0.8247; e=0.5587; f= -0.0878;
1856 g=0.0426; h=0.2162; i=0.9754;
1857 tx=6.2694; ty= -7.0540; tz=3.3316 },
1858 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1859 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1860 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1861 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1862 { x = 4.5778; y = 6.6594; z = -4.0364 }, (* C5' *)
1863 { x = 4.9220; y = 7.1963; z = -4.9204 }, (* H5' *)
1864 { x = 3.7996; y = 5.9091; z = -4.1764 }, (* H5'' *)
1865 { x = 5.7873; y = 5.8869; z = -3.5482 }, (* C4' *)
1866 { x = 6.0405; y = 5.0875; z = -4.2446 }, (* H4' *)
1867 { x = 6.9135; y = 6.8036; z = -3.4310 }, (* O4' *)
1868 { x = 7.7293; y = 6.4084; z = -2.3392 }, (* C1' *)
1869 { x = 8.7078; y = 6.1815; z = -2.7624 }, (* H1' *)
1870 { x = 7.1305; y = 5.1418; z = -1.7347 }, (* C2' *)
1871 { x = 7.2040; y = 5.1982; z = -0.6486 }, (* H2'' *)
1872 { x = 7.7417; y = 4.0392; z = -2.3813 }, (* O2' *)
1873 { x = 8.6785; y = 4.1443; z = -2.5630 }, (* H2' *)
1874 { x = 5.6666; y = 5.2728; z = -2.1536 }, (* C3' *)
1875 { x = 5.1747; y = 5.9805; z = -1.4863 }, (* H3' *)
1876 { x = 4.9997; y = 4.0086; z = -2.1973 }, (* O3' *)
1877 { x = 10.2594; y = 10.6774; z = -1.0056 }, (* N1 *)
1878 { x = 9.7528; y = 8.7080; z = -2.2631 }, (* N3 *)
1879 { x = 10.4471; y = 9.7876; z = -1.9791 }, (* C2 *)
1880 { x = 8.7271; y = 8.5575; z = -1.3991 }, (* C4 *)
1881 { x = 8.4100; y = 9.3803; z = -0.3580 }, (* C5 *)
1882 { x = 9.2294; y = 10.5030; z = -0.1574 }, (* C6 *)
1883 (G (
1884 { x = 11.5110; y = 10.1256; z = -2.7114 }, (* N2 *)
1885 { x = 7.2891; y = 8.9068; z = 0.3121 }, (* N7 *)
1886 { x = 7.7962; y = 7.5519; z = -1.3859 }, (* N9 *)
1887 { x = 6.9702; y = 7.8292; z = -0.3353 }, (* C8 *)
1888 { x = 9.0349; y = 11.3951; z = 0.8250 }, (* O6 *)
1889 { x = 10.9013; y = 11.4422; z = -0.9512 }, (* H1 *)
1890 { x = 12.1031; y = 10.9341; z = -2.5861 }, (* H21 *)
1891 { x = 11.7369; y = 9.5180; z = -3.4859 }, (* H22 *)
1892 { x = 6.0888; y = 7.3990; z = 0.1403 }) (* H8 *)
1893 )
1894 )
1895
1896 let rG06
1897 = N(
1898 { a= -0.9815; b=0.0731; c= -0.1772; (* dgf_base_tfo *)
1899 d=0.1912; e=0.3054; f= -0.9328;
1900 g= -0.0141; h= -0.9494; i= -0.3137;
1901 tx=5.7506; ty= -5.1944; tz=4.7470 },
1902 { a= -0.8143; b= -0.5091; c= -0.2788; (* P_O3'_275_tfo *)
1903 d= -0.0433; e= -0.4257; f=0.9038;
1904 g= -0.5788; h=0.7480; i=0.3246;
1905 tx=1.5227; ty=6.9114; tz= -7.0765 },
1906 { a=0.3822; b= -0.7477; c=0.5430; (* P_O3'_180_tfo *)
1907 d=0.4552; e=0.6637; f=0.5935;
1908 g= -0.8042; h=0.0203; i=0.5941;
1909 tx= -6.9472; ty= -4.1186; tz= -5.9108 },
1910 { a=0.5640; b=0.8007; c= -0.2022; (* P_O3'_60_tfo *)
1911 d= -0.8247; e=0.5587; f= -0.0878;
1912 g=0.0426; h=0.2162; i=0.9754;
1913 tx=6.2694; ty= -7.0540; tz=3.3316 },
1914 { x = 2.8930; y = 8.5380; z = -3.3280 }, (* P *)
1915 { x = 1.6980; y = 7.6960; z = -3.5570 }, (* O1P *)
1916 { x = 3.2260; y = 9.5010; z = -4.4020 }, (* O2P *)
1917 { x = 4.1590; y = 7.6040; z = -3.0340 }, (* O5' *)
1918 { x = 4.1214; y = 6.7116; z = -1.9049 }, (* C5' *)
1919 { x = 3.3465; y = 5.9610; z = -2.0607 }, (* H5' *)
1920 { x = 4.0789; y = 7.2928; z = -0.9837 }, (* H5'' *)
1921 { x = 5.4170; y = 5.9293; z = -1.8186 }, (* C4' *)
1922 { x = 5.4506; y = 5.3400; z = -0.9023 }, (* H4' *)
1923 { x = 5.5067; y = 5.0417; z = -2.9703 }, (* O4' *)
1924 { x = 6.8650; y = 4.9152; z = -3.3612 }, (* C1' *)
1925 { x = 7.1090; y = 3.8577; z = -3.2603 }, (* H1' *)
1926 { x = 7.7152; y = 5.7282; z = -2.3894 }, (* C2' *)
1927 { x = 8.5029; y = 6.2356; z = -2.9463 }, (* H2'' *)
1928 { x = 8.1036; y = 4.8568; z = -1.3419 }, (* O2' *)
1929 { x = 8.3270; y = 3.9651; z = -1.6184 }, (* H2' *)
1930 { x = 6.7003; y = 6.7565; z = -1.8911 }, (* C3' *)
1931 { x = 6.5898; y = 7.5329; z = -2.6482 }, (* H3' *)
1932 { x = 7.0505; y = 7.2878; z = -0.6105 }, (* O3' *)
1933 { x = 6.6624; y = 3.5061; z = -8.2986 }, (* N1 *)
1934 { x = 6.5810; y = 3.2570; z = -5.9221 }, (* N3 *)
1935 { x = 6.5151; y = 2.8263; z = -7.1625 }, (* C2 *)
1936 { x = 6.8364; y = 4.5817; z = -5.8882 }, (* C4 *)
1937 { x = 7.0116; y = 5.4064; z = -6.9609 }, (* C5 *)
1938 { x = 6.9173; y = 4.8260; z = -8.2361 }, (* C6 *)
1939 (G (
1940 { x = 6.2717; y = 1.5402; z = -7.4250 }, (* N2 *)
1941 { x = 7.2573; y = 6.7070; z = -6.5394 }, (* N7 *)
1942 { x = 6.9740; y = 5.3703; z = -4.7760 }, (* N9 *)
1943 { x = 7.2238; y = 6.6275; z = -5.2453 }, (* C8 *)
1944 { x = 7.0668; y = 5.5163; z = -9.3763 }, (* O6 *)
1945 { x = 6.5754; y = 2.9964; z = -9.1545 }, (* H1 *)
1946 { x = 6.1908; y = 1.1105; z = -8.3354 }, (* H21 *)
1947 { x = 6.1346; y = 0.9352; z = -6.6280 }, (* H22 *)
1948 { x = 7.4108; y = 7.6227; z = -4.8418 }) (* H8 *)
1949 )
1950 )
1951
1952 let rG07
1953 = N(
1954 { a=0.0894; b= -0.6059; c=0.7905; (* dgf_base_tfo *)
1955 d= -0.6810; e=0.5420; f=0.4924;
1956 g= -0.7268; h= -0.5824; i= -0.3642;
1957 tx=34.1424; ty=45.9610; tz= -11.8600 },
1958 { a= -0.8644; b= -0.4956; c= -0.0851; (* P_O3'_275_tfo *)
1959 d= -0.0427; e=0.2409; f= -0.9696;
1960 g=0.5010; h= -0.8345; i= -0.2294;
1961 tx=4.0167; ty=54.5377; tz=12.4779 },
1962 { a=0.3706; b= -0.6167; c=0.6945; (* P_O3'_180_tfo *)
1963 d= -0.2867; e= -0.7872; f= -0.5460;
1964 g=0.8834; h=0.0032; i= -0.4686;
1965 tx= -52.9020; ty=18.6313; tz= -0.6709 },
1966 { a=0.4155; b=0.9025; c= -0.1137; (* P_O3'_60_tfo *)
1967 d=0.9040; e= -0.4236; f= -0.0582;
1968 g= -0.1007; h= -0.0786; i= -0.9918;
1969 tx= -7.6624; ty= -25.2080; tz=49.5181 },
1970 { x = 31.3810; y = 0.1400; z = 47.5810 }, (* P *)
1971 { x = 29.9860; y = 0.6630; z = 47.6290 }, (* O1P *)
1972 { x = 31.7210; y = -0.6460; z = 48.8090 }, (* O2P *)
1973 { x = 32.4940; y = 1.2540; z = 47.2740 }, (* O5' *)
1974 { x = 33.8709; y = 0.7918; z = 47.2113 }, (* C5' *)
1975 { x = 34.1386; y = 0.5870; z = 46.1747 }, (* H5' *)
1976 { x = 34.0186; y = -0.0095; z = 47.9353 }, (* H5'' *)
1977 { x = 34.7297; y = 1.9687; z = 47.6685 }, (* C4' *)
1978 { x = 35.7723; y = 1.6845; z = 47.8113 }, (* H4' *)
1979 { x = 34.6455; y = 2.9768; z = 46.6660 }, (* O4' *)
1980 { x = 34.1690; y = 4.1829; z = 47.2627 }, (* C1' *)
1981 { x = 35.0437; y = 4.7633; z = 47.5560 }, (* H1' *)
1982 { x = 33.4145; y = 3.7532; z = 48.4954 }, (* C2' *)
1983 { x = 32.4340; y = 3.3797; z = 48.2001 }, (* H2'' *)
1984 { x = 33.3209; y = 4.6953; z = 49.5217 }, (* O2' *)
1985 { x = 33.2374; y = 5.6059; z = 49.2295 }, (* H2' *)
1986 { x = 34.2724; y = 2.5970; z = 48.9773 }, (* C3' *)
1987 { x = 33.6373; y = 1.8935; z = 49.5157 }, (* H3' *)
1988 { x = 35.3453; y = 3.1884; z = 49.7285 }, (* O3' *)
1989 { x = 34.0511; y = 7.8930; z = 43.7791 }, (* N1 *)
1990 { x = 34.9937; y = 6.3369; z = 45.3199 }, (* N3 *)
1991 { x = 35.0882; y = 7.3126; z = 44.4200 }, (* C2 *)
1992 { x = 33.7190; y = 5.9650; z = 45.5374 }, (* C4 *)
1993 { x = 32.5845; y = 6.4770; z = 44.9458 }, (* C5 *)
1994 { x = 32.7430; y = 7.5179; z = 43.9914 }, (* C6 *)
1995 (G (
1996 { x = 36.3030; y = 7.7827; z = 44.1036 }, (* N2 *)
1997 { x = 31.4499; y = 5.8335; z = 45.4368 }, (* N7 *)
1998 { x = 33.2760; y = 4.9817; z = 46.4043 }, (* N9 *)
1999 { x = 31.9235; y = 4.9639; z = 46.2934 }, (* C8 *)
2000 { x = 31.8602; y = 8.1000; z = 43.3695 }, (* O6 *)
2001 { x = 34.2623; y = 8.6223; z = 43.1283 }, (* H1 *)
2002 { x = 36.5188; y = 8.5081; z = 43.4347 }, (* H21 *)
2003 { x = 37.0888; y = 7.3524; z = 44.5699 }, (* H22 *)
2004 { x = 31.0815; y = 4.4201; z = 46.7218 }) (* H8 *)
2005 )
2006 )
2007
2008 let rG08
2009 = N(
2010 { a=0.2224; b=0.6335; c=0.7411; (* dgf_base_tfo *)
2011 d= -0.3644; e= -0.6510; f=0.6659;
2012 g=0.9043; h= -0.4181; i=0.0861;
2013 tx= -47.6824; ty= -0.5823; tz= -31.7554 },
2014 { a= -0.8644; b= -0.4956; c= -0.0851; (* P_O3'_275_tfo *)
2015 d= -0.0427; e=0.2409; f= -0.9696;
2016 g=0.5010; h= -0.8345; i= -0.2294;
2017 tx=4.0167; ty=54.5377; tz=12.4779 },
2018 { a=0.3706; b= -0.6167; c=0.6945; (* P_O3'_180_tfo *)
2019 d= -0.2867; e= -0.7872; f= -0.5460;
2020 g=0.8834; h=0.0032; i= -0.4686;
2021 tx= -52.9020; ty=18.6313; tz= -0.6709 },
2022 { a=0.4155; b=0.9025; c= -0.1137; (* P_O3'_60_tfo *)
2023 d=0.9040; e= -0.4236; f= -0.0582;
2024 g= -0.1007; h= -0.0786; i= -0.9918;
2025 tx= -7.6624; ty= -25.2080; tz=49.5181 },
2026 { x = 31.3810; y = 0.1400; z = 47.5810 }, (* P *)
2027 { x = 29.9860; y = 0.6630; z = 47.6290 }, (* O1P *)
2028 { x = 31.7210; y = -0.6460; z = 48.8090 }, (* O2P *)
2029 { x = 32.4940; y = 1.2540; z = 47.2740 }, (* O5' *)
2030 { x = 32.5924; y = 2.3488; z = 48.2255 }, (* C5' *)
2031 { x = 33.3674; y = 2.1246; z = 48.9584 }, (* H5' *)
2032 { x = 31.5994; y = 2.5917; z = 48.6037 }, (* H5'' *)
2033 { x = 33.0722; y = 3.5577; z = 47.4258 }, (* C4' *)
2034 { x = 33.0310; y = 4.4778; z = 48.0089 }, (* H4' *)
2035 { x = 34.4173; y = 3.3055; z = 47.0316 }, (* O4' *)
2036 { x = 34.5056; y = 3.3910; z = 45.6094 }, (* C1' *)
2037 { x = 34.7881; y = 4.4152; z = 45.3663 }, (* H1' *)
2038 { x = 33.1122; y = 3.1198; z = 45.1010 }, (* C2' *)
2039 { x = 32.9230; y = 2.0469; z = 45.1369 }, (* H2'' *)
2040 { x = 32.7946; y = 3.6590; z = 43.8529 }, (* O2' *)
2041 { x = 33.5170; y = 3.6707; z = 43.2207 }, (* H2' *)
2042 { x = 32.2730; y = 3.8173; z = 46.1566 }, (* C3' *)
2043 { x = 31.3094; y = 3.3123; z = 46.2244 }, (* H3' *)
2044 { x = 32.2391; y = 5.2039; z = 45.7807 }, (* O3' *)
2045 { x = 39.3337; y = 2.7157; z = 44.1441 }, (* N1 *)
2046 { x = 37.4430; y = 3.8242; z = 45.0824 }, (* N3 *)
2047 { x = 38.7276; y = 3.7646; z = 44.7403 }, (* C2 *)
2048 { x = 36.7791; y = 2.6963; z = 44.7704 }, (* C4 *)
2049 { x = 37.2860; y = 1.5653; z = 44.1678 }, (* C5 *)
2050 { x = 38.6647; y = 1.5552; z = 43.8235 }, (* C6 *)
2051 (G (
2052 { x = 39.5123; y = 4.8216; z = 44.9936 }, (* N2 *)
2053 { x = 36.2829; y = 0.6110; z = 44.0078 }, (* N7 *)
2054 { x = 35.4394; y = 2.4314; z = 44.9931 }, (* N9 *)
2055 { x = 35.2180; y = 1.1815; z = 44.5128 }, (* C8 *)
2056 { x = 39.2907; y = 0.6514; z = 43.2796 }, (* O6 *)
2057 { x = 40.3076; y = 2.8048; z = 43.9352 }, (* H1 *)
2058 { x = 40.4994; y = 4.9066; z = 44.7977 }, (* H21 *)
2059 { x = 39.0738; y = 5.6108; z = 45.4464 }, (* H22 *)
2060 { x = 34.3856; y = 0.4842; z = 44.4185 }) (* H8 *)
2061 )
2062 )
2063
2064 let rG09
2065 = N(
2066 { a= -0.9699; b= -0.1688; c= -0.1753; (* dgf_base_tfo *)
2067 d= -0.1050; e= -0.3598; f=0.9271;
2068 g= -0.2196; h=0.9176; i=0.3312;
2069 tx=45.6217; ty= -38.9484; tz= -12.3208 },
2070 { a= -0.8644; b= -0.4956; c= -0.0851; (* P_O3'_275_tfo *)
2071 d= -0.0427; e=0.2409; f= -0.9696;
2072 g=0.5010; h= -0.8345; i= -0.2294;
2073 tx=4.0167; ty=54.5377; tz=12.4779 },
2074 { a=0.3706; b= -0.6167; c=0.6945; (* P_O3'_180_tfo *)
2075 d= -0.2867; e= -0.7872; f= -0.5460;
2076 g=0.8834; h=0.0032; i= -0.4686;
2077 tx= -52.9020; ty=18.6313; tz= -0.6709 },
2078 { a=0.4155; b=0.9025; c= -0.1137; (* P_O3'_60_tfo *)
2079 d=0.9040; e= -0.4236; f= -0.0582;
2080 g= -0.1007; h= -0.0786; i= -0.9918;
2081 tx= -7.6624; ty= -25.2080; tz=49.5181 },
2082 { x = 31.3810; y = 0.1400; z = 47.5810 }, (* P *)
2083 { x = 29.9860; y = 0.6630; z = 47.6290 }, (* O1P *)
2084 { x = 31.7210; y = -0.6460; z = 48.8090 }, (* O2P *)
2085 { x = 32.4940; y = 1.2540; z = 47.2740 }, (* O5' *)
2086 { x = 33.8709; y = 0.7918; z = 47.2113 }, (* C5' *)
2087 { x = 34.1386; y = 0.5870; z = 46.1747 }, (* H5' *)
2088 { x = 34.0186; y = -0.0095; z = 47.9353 }, (* H5'' *)
2089 { x = 34.7297; y = 1.9687; z = 47.6685 }, (* C4' *)
2090 { x = 34.5880; y = 2.8482; z = 47.0404 }, (* H4' *)
2091 { x = 34.3575; y = 2.2770; z = 49.0081 }, (* O4' *)
2092 { x = 35.5157; y = 2.1993; z = 49.8389 }, (* C1' *)
2093 { x = 35.9424; y = 3.2010; z = 49.8893 }, (* H1' *)
2094 { x = 36.4701; y = 1.2820; z = 49.1169 }, (* C2' *)
2095 { x = 36.1545; y = 0.2498; z = 49.2683 }, (* H2'' *)
2096 { x = 37.8262; y = 1.4547; z = 49.4008 }, (* O2' *)
2097 { x = 38.0227; y = 1.6945; z = 50.3094 }, (* H2' *)
2098 { x = 36.2242; y = 1.6797; z = 47.6725 }, (* C3' *)
2099 { x = 36.4297; y = 0.8197; z = 47.0351 }, (* H3' *)
2100 { x = 37.0289; y = 2.8480; z = 47.4426 }, (* O3' *)
2101 { x = 34.3005; y = 3.5042; z = 54.6070 }, (* N1 *)
2102 { x = 34.7693; y = 3.7936; z = 52.2874 }, (* N3 *)
2103 { x = 34.4484; y = 4.2541; z = 53.4939 }, (* C2 *)
2104 { x = 34.9354; y = 2.4584; z = 52.2785 }, (* C4 *)
2105 { x = 34.8092; y = 1.5915; z = 53.3422 }, (* C5 *)
2106 { x = 34.4646; y = 2.1367; z = 54.6085 }, (* C6 *)
2107 (G (
2108 { x = 34.2514; y = 5.5708; z = 53.6503 }, (* N2 *)
2109 { x = 35.0641; y = 0.2835; z = 52.9337 }, (* N7 *)
2110 { x = 35.2669; y = 1.6690; z = 51.1915 }, (* N9 *)
2111 { x = 35.3288; y = 0.3954; z = 51.6563 }, (* C8 *)
2112 { x = 34.3151; y = 1.5317; z = 55.6650 }, (* O6 *)
2113 { x = 34.0623; y = 3.9797; z = 55.4539 }, (* H1 *)
2114 { x = 33.9950; y = 6.0502; z = 54.5016 }, (* H21 *)
2115 { x = 34.3512; y = 6.1432; z = 52.8242 }, (* H22 *)
2116 { x = 35.5414; y = -0.6006; z = 51.2679 }) (* H8 *)
2117 )
2118 )
2119
2120 let rG10
2121 = N(
2122 { a= -0.0980; b= -0.9723; c=0.2122; (* dgf_base_tfo *)
2123 d= -0.9731; e=0.1383; f=0.1841;
2124 g= -0.2083; h= -0.1885; i= -0.9597;
2125 tx=17.8469; ty=38.8265; tz=37.0475 },
2126 { a= -0.8644; b= -0.4956; c= -0.0851; (* P_O3'_275_tfo *)
2127 d= -0.0427; e=0.2409; f= -0.9696;
2128 g=0.5010; h= -0.8345; i= -0.2294;
2129 tx=4.0167; ty=54.5377; tz=12.4779 },
2130 { a=0.3706; b= -0.6167; c=0.6945; (* P_O3'_180_tfo *)
2131 d= -0.2867; e= -0.7872; f= -0.5460;
2132 g=0.8834; h=0.0032; i= -0.4686;
2133 tx= -52.9020; ty=18.6313; tz= -0.6709 },
2134 { a=0.4155; b=0.9025; c= -0.1137; (* P_O3'_60_tfo *)
2135 d=0.9040; e= -0.4236; f= -0.0582;
2136 g= -0.1007; h= -0.0786; i= -0.9918;
2137 tx= -7.6624; ty= -25.2080; tz=49.5181 },
2138 { x = 31.3810; y = 0.1400; z = 47.5810 }, (* P *)
2139 { x = 29.9860; y = 0.6630; z = 47.6290 }, (* O1P *)
2140 { x = 31.7210; y = -0.6460; z = 48.8090 }, (* O2P *)
2141 { x = 32.4940; y = 1.2540; z = 47.2740 }, (* O5' *)
2142 { x = 32.5924; y = 2.3488; z = 48.2255 }, (* C5' *)
2143 { x = 33.3674; y = 2.1246; z = 48.9584 }, (* H5' *)
2144 { x = 31.5994; y = 2.5917; z = 48.6037 }, (* H5'' *)
2145 { x = 33.0722; y = 3.5577; z = 47.4258 }, (* C4' *)
2146 { x = 34.0333; y = 3.3761; z = 46.9447 }, (* H4' *)
2147 { x = 32.0890; y = 3.8338; z = 46.4332 }, (* O4' *)
2148 { x = 31.6377; y = 5.1787; z = 46.5914 }, (* C1' *)
2149 { x = 32.2499; y = 5.8016; z = 45.9392 }, (* H1' *)
2150 { x = 31.9167; y = 5.5319; z = 48.0305 }, (* C2' *)
2151 { x = 31.1507; y = 5.0820; z = 48.6621 }, (* H2'' *)
2152 { x = 32.0865; y = 6.8890; z = 48.3114 }, (* O2' *)
2153 { x = 31.5363; y = 7.4819; z = 47.7942 }, (* H2' *)
2154 { x = 33.2398; y = 4.8224; z = 48.2563 }, (* C3' *)
2155 { x = 33.3166; y = 4.5570; z = 49.3108 }, (* H3' *)
2156 { x = 34.2528; y = 5.7056; z = 47.7476 }, (* O3' *)
2157 { x = 28.2782; y = 6.3049; z = 42.9364 }, (* N1 *)
2158 { x = 30.4001; y = 5.8547; z = 43.9258 }, (* N3 *)
2159 { x = 29.6195; y = 6.1568; z = 42.8913 }, (* C2 *)
2160 { x = 29.7005; y = 5.7006; z = 45.0649 }, (* C4 *)
2161 { x = 28.3383; y = 5.8221; z = 45.2343 }, (* C5 *)
2162 { x = 27.5519; y = 6.1461; z = 44.0958 }, (* C6 *)
2163 (G (
2164 { x = 30.1838; y = 6.3385; z = 41.6890 }, (* N2 *)
2165 { x = 27.9936; y = 5.5926; z = 46.5651 }, (* N7 *)
2166 { x = 30.2046; y = 5.3825; z = 46.3136 }, (* N9 *)
2167 { x = 29.1371; y = 5.3398; z = 47.1506 }, (* C8 *)
2168 { x = 26.3361; y = 6.3024; z = 44.0495 }, (* O6 *)
2169 { x = 27.8122; y = 6.5394; z = 42.0833 }, (* H1 *)
2170 { x = 29.7125; y = 6.5595; z = 40.8235 }, (* H21 *)
2171 { x = 31.1859; y = 6.2231; z = 41.6389 }, (* H22 *)
2172 { x = 28.9406; y = 5.1504; z = 48.2059 }) (* H8 *)
2173 )
2174 )
2175
2176 let rGs = [rG01;rG02;rG03;rG04;rG05;rG06;rG07;rG08;rG09;rG10]
2177
2178 let rU
2179 = N(
2180 { a= -0.0359; b= -0.8071; c=0.5894; (* dgf_base_tfo *)
2181 d= -0.2669; e=0.5761; f=0.7726;
2182 g= -0.9631; h= -0.1296; i= -0.2361;
2183 tx=0.1584; ty=8.3434; tz=0.5434 },
2184 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2185 d=0.0649; e=0.4366; f= -0.8973;
2186 g=0.5521; h= -0.7648; i= -0.3322;
2187 tx=1.6833; ty=6.8060; tz= -7.0011 },
2188 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2189 d= -0.4628; e= -0.6450; f= -0.6082;
2190 g=0.8168; h= -0.0436; i= -0.5753;
2191 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2192 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2193 d=0.8103; e= -0.5790; f=0.0906;
2194 g= -0.0255; h= -0.1894; i= -0.9816;
2195 tx=6.1203; ty= -7.1051; tz=3.1984 },
2196 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2197 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2198 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2199 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2200 { x = 5.2430; y = -8.2420; z = 2.8260 }, (* C5' *)
2201 { x = 5.1974; y = -8.8497; z = 1.9223 }, (* H5' *)
2202 { x = 5.5548; y = -8.7348; z = 3.7469 }, (* H5'' *)
2203 { x = 6.3140; y = -7.2060; z = 2.5510 }, (* C4' *)
2204 { x = 7.2954; y = -7.6762; z = 2.4898 }, (* H4' *)
2205 { x = 6.0140; y = -6.5420; z = 1.2890 }, (* O4' *)
2206 { x = 6.4190; y = -5.1840; z = 1.3620 }, (* C1' *)
2207 { x = 7.1608; y = -5.0495; z = 0.5747 }, (* H1' *)
2208 { x = 7.0760; y = -4.9560; z = 2.7270 }, (* C2' *)
2209 { x = 6.7770; y = -3.9803; z = 3.1099 }, (* H2'' *)
2210 { x = 8.4500; y = -5.1930; z = 2.5810 }, (* O2' *)
2211 { x = 8.8309; y = -4.8755; z = 1.7590 }, (* H2' *)
2212 { x = 6.4060; y = -6.0590; z = 3.5580 }, (* C3' *)
2213 { x = 5.4021; y = -5.7313; z = 3.8281 }, (* H3' *)
2214 { x = 7.1570; y = -6.4240; z = 4.7070 }, (* O3' *)
2215 { x = 5.2170; y = -4.3260; z = 1.1690 }, (* N1 *)
2216 { x = 4.2960; y = -2.2560; z = 0.6290 }, (* N3 *)
2217 { x = 5.4330; y = -3.0200; z = 0.7990 }, (* C2 *)
2218 { x = 2.9930; y = -2.6780; z = 0.7940 }, (* C4 *)
2219 { x = 2.8670; y = -4.0630; z = 1.1830 }, (* C5 *)
2220 { x = 3.9570; y = -4.8300; z = 1.3550 }, (* C6 *)
2221 (U (
2222 { x = 6.5470; y = -2.5560; z = 0.6290 }, (* O2 *)
2223 { x = 2.0540; y = -1.9000; z = 0.6130 }, (* O4 *)
2224 { x = 4.4300; y = -1.3020; z = 0.3600 }, (* H3 *)
2225 { x = 1.9590; y = -4.4570; z = 1.3250 }, (* H5 *)
2226 { x = 3.8460; y = -5.7860; z = 1.6240 }) (* H6 *)
2227 )
2228 )
2229
2230 let rU01
2231 = N(
2232 { a= -0.0137; b= -0.8012; c=0.5983; (* dgf_base_tfo *)
2233 d= -0.2523; e=0.5817; f=0.7733;
2234 g= -0.9675; h= -0.1404; i= -0.2101;
2235 tx=0.2031; ty=8.3874; tz=0.4228 },
2236 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2237 d=0.0649; e=0.4366; f= -0.8973;
2238 g=0.5521; h= -0.7648; i= -0.3322;
2239 tx=1.6833; ty=6.8060; tz= -7.0011 },
2240 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2241 d= -0.4628; e= -0.6450; f= -0.6082;
2242 g=0.8168; h= -0.0436; i= -0.5753;
2243 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2244 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2245 d=0.8103; e= -0.5790; f=0.0906;
2246 g= -0.0255; h= -0.1894; i= -0.9816;
2247 tx=6.1203; ty= -7.1051; tz=3.1984 },
2248 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2249 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2250 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2251 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2252 { x = 5.2416; y = -8.2422; z = 2.8181 }, (* C5' *)
2253 { x = 5.2050; y = -8.8128; z = 1.8901 }, (* H5' *)
2254 { x = 5.5368; y = -8.7738; z = 3.7227 }, (* H5'' *)
2255 { x = 6.3232; y = -7.2037; z = 2.6002 }, (* C4' *)
2256 { x = 7.3048; y = -7.6757; z = 2.5577 }, (* H4' *)
2257 { x = 6.0635; y = -6.5092; z = 1.3456 }, (* O4' *)
2258 { x = 6.4697; y = -5.1547; z = 1.4629 }, (* C1' *)
2259 { x = 7.2354; y = -5.0043; z = 0.7018 }, (* H1' *)
2260 { x = 7.0856; y = -4.9610; z = 2.8521 }, (* C2' *)
2261 { x = 6.7777; y = -3.9935; z = 3.2487 }, (* H2'' *)
2262 { x = 8.4627; y = -5.1992; z = 2.7423 }, (* O2' *)
2263 { x = 8.8693; y = -4.8638; z = 1.9399 }, (* H2' *)
2264 { x = 6.3877; y = -6.0809; z = 3.6362 }, (* C3' *)
2265 { x = 5.3770; y = -5.7562; z = 3.8834 }, (* H3' *)
2266 { x = 7.1024; y = -6.4754; z = 4.7985 }, (* O3' *)
2267 { x = 5.2764; y = -4.2883; z = 1.2538 }, (* N1 *)
2268 { x = 4.3777; y = -2.2062; z = 0.7229 }, (* N3 *)
2269 { x = 5.5069; y = -2.9779; z = 0.9088 }, (* C2 *)
2270 { x = 3.0693; y = -2.6246; z = 0.8500 }, (* C4 *)
2271 { x = 2.9279; y = -4.0146; z = 1.2149 }, (* C5 *)
2272 { x = 4.0101; y = -4.7892; z = 1.4017 }, (* C6 *)
2273 (U (
2274 { x = 6.6267; y = -2.5166; z = 0.7728 }, (* O2 *)
2275 { x = 2.1383; y = -1.8396; z = 0.6581 }, (* O4 *)
2276 { x = 4.5223; y = -1.2489; z = 0.4716 }, (* H3 *)
2277 { x = 2.0151; y = -4.4065; z = 1.3290 }, (* H5 *)
2278 { x = 3.8886; y = -5.7486; z = 1.6535 }) (* H6 *)
2279 )
2280 )
2281
2282 let rU02
2283 = N(
2284 { a=0.5141; b=0.0246; c=0.8574; (* dgf_base_tfo *)
2285 d= -0.5547; e= -0.7529; f=0.3542;
2286 g=0.6542; h= -0.6577; i= -0.3734;
2287 tx= -9.1111; ty= -3.4598; tz= -3.2939 },
2288 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2289 d=0.0649; e=0.4366; f= -0.8973;
2290 g=0.5521; h= -0.7648; i= -0.3322;
2291 tx=1.6833; ty=6.8060; tz= -7.0011 },
2292 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2293 d= -0.4628; e= -0.6450; f= -0.6082;
2294 g=0.8168; h= -0.0436; i= -0.5753;
2295 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2296 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2297 d=0.8103; e= -0.5790; f=0.0906;
2298 g= -0.0255; h= -0.1894; i= -0.9816;
2299 tx=6.1203; ty= -7.1051; tz=3.1984 },
2300 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2301 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2302 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2303 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2304 { x = 4.3825; y = -6.6585; z = 4.0489 }, (* C5' *)
2305 { x = 4.6841; y = -7.2019; z = 4.9443 }, (* H5' *)
2306 { x = 3.6189; y = -5.8889; z = 4.1625 }, (* H5'' *)
2307 { x = 5.6255; y = -5.9175; z = 3.5998 }, (* C4' *)
2308 { x = 5.8732; y = -5.1228; z = 4.3034 }, (* H4' *)
2309 { x = 6.7337; y = -6.8605; z = 3.5222 }, (* O4' *)
2310 { x = 7.5932; y = -6.4923; z = 2.4548 }, (* C1' *)
2311 { x = 8.5661; y = -6.2983; z = 2.9064 }, (* H1' *)
2312 { x = 7.0527; y = -5.2012; z = 1.8322 }, (* C2' *)
2313 { x = 7.1627; y = -5.2525; z = 0.7490 }, (* H2'' *)
2314 { x = 7.6666; y = -4.1249; z = 2.4880 }, (* O2' *)
2315 { x = 8.5944; y = -4.2543; z = 2.6981 }, (* H2' *)
2316 { x = 5.5661; y = -5.3029; z = 2.2009 }, (* C3' *)
2317 { x = 5.0841; y = -6.0018; z = 1.5172 }, (* H3' *)
2318 { x = 4.9062; y = -4.0452; z = 2.2042 }, (* O3' *)
2319 { x = 7.6298; y = -7.6136; z = 1.4752 }, (* N1 *)
2320 { x = 8.6945; y = -8.7046; z = -0.2857 }, (* N3 *)
2321 { x = 8.6943; y = -7.6514; z = 0.6066 }, (* C2 *)
2322 { x = 7.7426; y = -9.6987; z = -0.3801 }, (* C4 *)
2323 { x = 6.6642; y = -9.5742; z = 0.5722 }, (* C5 *)
2324 { x = 6.6391; y = -8.5592; z = 1.4526 }, (* C6 *)
2325 (U (
2326 { x = 9.5840; y = -6.8186; z = 0.6136 }, (* O2 *)
2327 { x = 7.8505; y = -10.5925; z = -1.2223 }, (* O4 *)
2328 { x = 9.4601; y = -8.7514; z = -0.9277 }, (* H3 *)
2329 { x = 5.9281; y = -10.2509; z = 0.5782 }, (* H5 *)
2330 { x = 5.8831; y = -8.4931; z = 2.1028 }) (* H6 *)
2331 )
2332 )
2333
2334 let rU03
2335 = N(
2336 { a= -0.4993; b=0.0476; c=0.8651; (* dgf_base_tfo *)
2337 d=0.8078; e= -0.3353; f=0.4847;
2338 g=0.3132; h=0.9409; i=0.1290;
2339 tx=6.2989; ty= -5.2303; tz= -3.8577 },
2340 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2341 d=0.0649; e=0.4366; f= -0.8973;
2342 g=0.5521; h= -0.7648; i= -0.3322;
2343 tx=1.6833; ty=6.8060; tz= -7.0011 },
2344 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2345 d= -0.4628; e= -0.6450; f= -0.6082;
2346 g=0.8168; h= -0.0436; i= -0.5753;
2347 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2348 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2349 d=0.8103; e= -0.5790; f=0.0906;
2350 g= -0.0255; h= -0.1894; i= -0.9816;
2351 tx=6.1203; ty= -7.1051; tz=3.1984 },
2352 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2353 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2354 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2355 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2356 { x = 3.9938; y = -6.7042; z = 1.9023 }, (* C5' *)
2357 { x = 3.2332; y = -5.9343; z = 2.0319 }, (* H5' *)
2358 { x = 3.9666; y = -7.2863; z = 0.9812 }, (* H5'' *)
2359 { x = 5.3098; y = -5.9546; z = 1.8564 }, (* C4' *)
2360 { x = 5.3863; y = -5.3702; z = 0.9395 }, (* H4' *)
2361 { x = 5.3851; y = -5.0642; z = 3.0076 }, (* O4' *)
2362 { x = 6.7315; y = -4.9724; z = 3.4462 }, (* C1' *)
2363 { x = 7.0033; y = -3.9202; z = 3.3619 }, (* H1' *)
2364 { x = 7.5997; y = -5.8018; z = 2.4948 }, (* C2' *)
2365 { x = 8.3627; y = -6.3254; z = 3.0707 }, (* H2'' *)
2366 { x = 8.0410; y = -4.9501; z = 1.4724 }, (* O2' *)
2367 { x = 8.2781; y = -4.0644; z = 1.7570 }, (* H2' *)
2368 { x = 6.5701; y = -6.8129; z = 1.9714 }, (* C3' *)
2369 { x = 6.4186; y = -7.5809; z = 2.7299 }, (* H3' *)
2370 { x = 6.9357; y = -7.3841; z = 0.7235 }, (* O3' *)
2371 { x = 6.8024; y = -5.4718; z = 4.8475 }, (* N1 *)
2372 { x = 7.9218; y = -5.5700; z = 6.8877 }, (* N3 *)
2373 { x = 7.8908; y = -5.0886; z = 5.5944 }, (* C2 *)
2374 { x = 6.9789; y = -6.3827; z = 7.4823 }, (* C4 *)
2375 { x = 5.8742; y = -6.7319; z = 6.6202 }, (* C5 *)
2376 { x = 5.8182; y = -6.2769; z = 5.3570 }, (* C6 *)
2377 (U (
2378 { x = 8.7747; y = -4.3728; z = 5.1568 }, (* O2 *)
2379 { x = 7.1154; y = -6.7509; z = 8.6509 }, (* O4 *)
2380 { x = 8.7055; y = -5.3037; z = 7.4491 }, (* H3 *)
2381 { x = 5.1416; y = -7.3178; z = 6.9665 }, (* H5 *)
2382 { x = 5.0441; y = -6.5310; z = 4.7784 }) (* H6 *)
2383 )
2384 )
2385
2386 let rU04
2387 = N(
2388 { a= -0.5669; b= -0.8012; c=0.1918; (* dgf_base_tfo *)
2389 d= -0.8129; e=0.5817; f=0.0273;
2390 g= -0.1334; h= -0.1404; i= -0.9811;
2391 tx= -0.3279; ty=8.3874; tz=0.3355 },
2392 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2393 d=0.0649; e=0.4366; f= -0.8973;
2394 g=0.5521; h= -0.7648; i= -0.3322;
2395 tx=1.6833; ty=6.8060; tz= -7.0011 },
2396 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2397 d= -0.4628; e= -0.6450; f= -0.6082;
2398 g=0.8168; h= -0.0436; i= -0.5753;
2399 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2400 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2401 d=0.8103; e= -0.5790; f=0.0906;
2402 g= -0.0255; h= -0.1894; i= -0.9816;
2403 tx=6.1203; ty= -7.1051; tz=3.1984 },
2404 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2405 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2406 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2407 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2408 { x = 5.2416; y = -8.2422; z = 2.8181 }, (* C5' *)
2409 { x = 5.2050; y = -8.8128; z = 1.8901 }, (* H5' *)
2410 { x = 5.5368; y = -8.7738; z = 3.7227 }, (* H5'' *)
2411 { x = 6.3232; y = -7.2037; z = 2.6002 }, (* C4' *)
2412 { x = 7.3048; y = -7.6757; z = 2.5577 }, (* H4' *)
2413 { x = 6.0635; y = -6.5092; z = 1.3456 }, (* O4' *)
2414 { x = 6.4697; y = -5.1547; z = 1.4629 }, (* C1' *)
2415 { x = 7.2354; y = -5.0043; z = 0.7018 }, (* H1' *)
2416 { x = 7.0856; y = -4.9610; z = 2.8521 }, (* C2' *)
2417 { x = 6.7777; y = -3.9935; z = 3.2487 }, (* H2'' *)
2418 { x = 8.4627; y = -5.1992; z = 2.7423 }, (* O2' *)
2419 { x = 8.8693; y = -4.8638; z = 1.9399 }, (* H2' *)
2420 { x = 6.3877; y = -6.0809; z = 3.6362 }, (* C3' *)
2421 { x = 5.3770; y = -5.7562; z = 3.8834 }, (* H3' *)
2422 { x = 7.1024; y = -6.4754; z = 4.7985 }, (* O3' *)
2423 { x = 5.2764; y = -4.2883; z = 1.2538 }, (* N1 *)
2424 { x = 3.8961; y = -3.0896; z = -0.1893 }, (* N3 *)
2425 { x = 5.0095; y = -3.8907; z = -0.0346 }, (* C2 *)
2426 { x = 3.0480; y = -2.6632; z = 0.8116 }, (* C4 *)
2427 { x = 3.4093; y = -3.1310; z = 2.1292 }, (* C5 *)
2428 { x = 4.4878; y = -3.9124; z = 2.3088 }, (* C6 *)
2429 (U (
2430 { x = 5.7005; y = -4.2164; z = -0.9842 }, (* O2 *)
2431 { x = 2.0800; y = -1.9458; z = 0.5503 }, (* O4 *)
2432 { x = 3.6834; y = -2.7882; z = -1.1190 }, (* H3 *)
2433 { x = 2.8508; y = -2.8721; z = 2.9172 }, (* H5 *)
2434 { x = 4.7188; y = -4.2247; z = 3.2295 }) (* H6 *)
2435 )
2436 )
2437
2438 let rU05
2439 = N(
2440 { a= -0.6298; b=0.0246; c=0.7763; (* dgf_base_tfo *)
2441 d= -0.5226; e= -0.7529; f= -0.4001;
2442 g=0.5746; h= -0.6577; i=0.4870;
2443 tx= -0.0208; ty= -3.4598; tz= -9.6882 },
2444 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2445 d=0.0649; e=0.4366; f= -0.8973;
2446 g=0.5521; h= -0.7648; i= -0.3322;
2447 tx=1.6833; ty=6.8060; tz= -7.0011 },
2448 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2449 d= -0.4628; e= -0.6450; f= -0.6082;
2450 g=0.8168; h= -0.0436; i= -0.5753;
2451 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2452 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2453 d=0.8103; e= -0.5790; f=0.0906;
2454 g= -0.0255; h= -0.1894; i= -0.9816;
2455 tx=6.1203; ty= -7.1051; tz=3.1984 },
2456 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2457 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2458 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2459 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2460 { x = 4.3825; y = -6.6585; z = 4.0489 }, (* C5' *)
2461 { x = 4.6841; y = -7.2019; z = 4.9443 }, (* H5' *)
2462 { x = 3.6189; y = -5.8889; z = 4.1625 }, (* H5'' *)
2463 { x = 5.6255; y = -5.9175; z = 3.5998 }, (* C4' *)
2464 { x = 5.8732; y = -5.1228; z = 4.3034 }, (* H4' *)
2465 { x = 6.7337; y = -6.8605; z = 3.5222 }, (* O4' *)
2466 { x = 7.5932; y = -6.4923; z = 2.4548 }, (* C1' *)
2467 { x = 8.5661; y = -6.2983; z = 2.9064 }, (* H1' *)
2468 { x = 7.0527; y = -5.2012; z = 1.8322 }, (* C2' *)
2469 { x = 7.1627; y = -5.2525; z = 0.7490 }, (* H2'' *)
2470 { x = 7.6666; y = -4.1249; z = 2.4880 }, (* O2' *)
2471 { x = 8.5944; y = -4.2543; z = 2.6981 }, (* H2' *)
2472 { x = 5.5661; y = -5.3029; z = 2.2009 }, (* C3' *)
2473 { x = 5.0841; y = -6.0018; z = 1.5172 }, (* H3' *)
2474 { x = 4.9062; y = -4.0452; z = 2.2042 }, (* O3' *)
2475 { x = 7.6298; y = -7.6136; z = 1.4752 }, (* N1 *)
2476 { x = 8.5977; y = -9.5977; z = 0.7329 }, (* N3 *)
2477 { x = 8.5951; y = -8.5745; z = 1.6594 }, (* C2 *)
2478 { x = 7.7372; y = -9.7371; z = -0.3364 }, (* C4 *)
2479 { x = 6.7596; y = -8.6801; z = -0.4476 }, (* C5 *)
2480 { x = 6.7338; y = -7.6721; z = 0.4408 }, (* C6 *)
2481 (U (
2482 { x = 9.3993; y = -8.5377; z = 2.5743 }, (* O2 *)
2483 { x = 7.8374; y = -10.6990; z = -1.1008 }, (* O4 *)
2484 { x = 9.2924; y = -10.3081; z = 0.8477 }, (* H3 *)
2485 { x = 6.0932; y = -8.6982; z = -1.1929 }, (* H5 *)
2486 { x = 6.0481; y = -6.9515; z = 0.3446 }) (* H6 *)
2487 )
2488 )
2489
2490 let rU06
2491 = N(
2492 { a= -0.9837; b=0.0476; c= -0.1733; (* dgf_base_tfo *)
2493 d= -0.1792; e= -0.3353; f=0.9249;
2494 g= -0.0141; h=0.9409; i=0.3384;
2495 tx=5.7793; ty= -5.2303; tz=4.5997 },
2496 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2497 d=0.0649; e=0.4366; f= -0.8973;
2498 g=0.5521; h= -0.7648; i= -0.3322;
2499 tx=1.6833; ty=6.8060; tz= -7.0011 },
2500 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2501 d= -0.4628; e= -0.6450; f= -0.6082;
2502 g=0.8168; h= -0.0436; i= -0.5753;
2503 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2504 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2505 d=0.8103; e= -0.5790; f=0.0906;
2506 g= -0.0255; h= -0.1894; i= -0.9816;
2507 tx=6.1203; ty= -7.1051; tz=3.1984 },
2508 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2509 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2510 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2511 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2512 { x = 3.9938; y = -6.7042; z = 1.9023 }, (* C5' *)
2513 { x = 3.2332; y = -5.9343; z = 2.0319 }, (* H5' *)
2514 { x = 3.9666; y = -7.2863; z = 0.9812 }, (* H5'' *)
2515 { x = 5.3098; y = -5.9546; z = 1.8564 }, (* C4' *)
2516 { x = 5.3863; y = -5.3702; z = 0.9395 }, (* H4' *)
2517 { x = 5.3851; y = -5.0642; z = 3.0076 }, (* O4' *)
2518 { x = 6.7315; y = -4.9724; z = 3.4462 }, (* C1' *)
2519 { x = 7.0033; y = -3.9202; z = 3.3619 }, (* H1' *)
2520 { x = 7.5997; y = -5.8018; z = 2.4948 }, (* C2' *)
2521 { x = 8.3627; y = -6.3254; z = 3.0707 }, (* H2'' *)
2522 { x = 8.0410; y = -4.9501; z = 1.4724 }, (* O2' *)
2523 { x = 8.2781; y = -4.0644; z = 1.7570 }, (* H2' *)
2524 { x = 6.5701; y = -6.8129; z = 1.9714 }, (* C3' *)
2525 { x = 6.4186; y = -7.5809; z = 2.7299 }, (* H3' *)
2526 { x = 6.9357; y = -7.3841; z = 0.7235 }, (* O3' *)
2527 { x = 6.8024; y = -5.4718; z = 4.8475 }, (* N1 *)
2528 { x = 6.6920; y = -5.0495; z = 7.1354 }, (* N3 *)
2529 { x = 6.6201; y = -4.5500; z = 5.8506 }, (* C2 *)
2530 { x = 6.9254; y = -6.3614; z = 7.4926 }, (* C4 *)
2531 { x = 7.1046; y = -7.2543; z = 6.3718 }, (* C5 *)
2532 { x = 7.0391; y = -6.7951; z = 5.1106 }, (* C6 *)
2533 (U (
2534 { x = 6.4083; y = -3.3696; z = 5.6340 }, (* O2 *)
2535 { x = 6.9679; y = -6.6901; z = 8.6800 }, (* O4 *)
2536 { x = 6.5626; y = -4.3957; z = 7.8812 }, (* H3 *)
2537 { x = 7.2781; y = -8.2254; z = 6.5350 }, (* H5 *)
2538 { x = 7.1657; y = -7.4312; z = 4.3503 }) (* H6 *)
2539 )
2540 )
2541
2542 let rU07
2543 = N(
2544 { a= -0.9434; b=0.3172; c=0.0971; (* dgf_base_tfo *)
2545 d=0.2294; e=0.4125; f=0.8816;
2546 g=0.2396; h=0.8539; i= -0.4619;
2547 tx=8.3625; ty= -52.7147; tz=1.3745 },
2548 { a=0.2765; b= -0.1121; c= -0.9545; (* P_O3'_275_tfo *)
2549 d= -0.8297; e=0.4733; f= -0.2959;
2550 g=0.4850; h=0.8737; i=0.0379;
2551 tx= -14.7774; ty= -45.2464; tz=21.9088 },
2552 { a=0.1063; b= -0.6334; c= -0.7665; (* P_O3'_180_tfo *)
2553 d= -0.5932; e= -0.6591; f=0.4624;
2554 g= -0.7980; h=0.4055; i= -0.4458;
2555 tx=43.7634; ty=4.3296; tz=28.4890 },
2556 { a=0.7136; b= -0.5032; c= -0.4873; (* P_O3'_60_tfo *)
2557 d=0.6803; e=0.3317; f=0.6536;
2558 g= -0.1673; h= -0.7979; i=0.5791;
2559 tx= -17.1858; ty=41.4390; tz= -27.0751 },
2560 { x = 21.3880; y = 15.0780; z = 45.5770 }, (* P *)
2561 { x = 21.9980; y = 14.5500; z = 46.8210 }, (* O1P *)
2562 { x = 21.1450; y = 14.0270; z = 44.5420 }, (* O2P *)
2563 { x = 22.1250; y = 16.3600; z = 44.9460 }, (* O5' *)
2564 { x = 21.5037; y = 16.8594; z = 43.7323 }, (* C5' *)
2565 { x = 20.8147; y = 17.6663; z = 43.9823 }, (* H5' *)
2566 { x = 21.1086; y = 16.0230; z = 43.1557 }, (* H5'' *)
2567 { x = 22.5654; y = 17.4874; z = 42.8616 }, (* C4' *)
2568 { x = 22.1584; y = 17.7243; z = 41.8785 }, (* H4' *)
2569 { x = 23.0557; y = 18.6826; z = 43.4751 }, (* O4' *)
2570 { x = 24.4788; y = 18.6151; z = 43.6455 }, (* C1' *)
2571 { x = 24.9355; y = 19.0840; z = 42.7739 }, (* H1' *)
2572 { x = 24.7958; y = 17.1427; z = 43.6474 }, (* C2' *)
2573 { x = 24.5652; y = 16.7400; z = 44.6336 }, (* H2'' *)
2574 { x = 26.1041; y = 16.8773; z = 43.2455 }, (* O2' *)
2575 { x = 26.7516; y = 17.5328; z = 43.5149 }, (* H2' *)
2576 { x = 23.8109; y = 16.5979; z = 42.6377 }, (* C3' *)
2577 { x = 23.5756; y = 15.5686; z = 42.9084 }, (* H3' *)
2578 { x = 24.2890; y = 16.7447; z = 41.2729 }, (* O3' *)
2579 { x = 24.9420; y = 19.2174; z = 44.8923 }, (* N1 *)
2580 { x = 25.2655; y = 20.5636; z = 44.8883 }, (* N3 *)
2581 { x = 25.1663; y = 21.2219; z = 43.8561 }, (* C2 *)
2582 { x = 25.6911; y = 21.1219; z = 46.0494 }, (* C4 *)
2583 { x = 25.8051; y = 20.4068; z = 47.2048 }, (* C5 *)
2584 { x = 26.2093; y = 20.9962; z = 48.2534 }, (* C6 *)
2585 (U (
2586 { x = 25.4692; y = 19.0221; z = 47.2053 }, (* O2 *)
2587 { x = 25.0502; y = 18.4827; z = 46.0370 }, (* O4 *)
2588 { x = 25.9599; y = 22.1772; z = 46.0966 }, (* H3 *)
2589 { x = 25.5545; y = 18.4409; z = 48.1234 }, (* H5 *)
2590 { x = 24.7854; y = 17.4265; z = 45.9883 }) (* H6 *)
2591 )
2592 )
2593
2594 let rU08
2595 = N(
2596 { a= -0.0080; b= -0.7928; c=0.6094; (* dgf_base_tfo *)
2597 d= -0.7512; e=0.4071; f=0.5197;
2598 g= -0.6601; h= -0.4536; i= -0.5988;
2599 tx=44.1482; ty=30.7036; tz=2.1088 },
2600 { a=0.2765; b= -0.1121; c= -0.9545; (* P_O3'_275_tfo *)
2601 d= -0.8297; e=0.4733; f= -0.2959;
2602 g=0.4850; h=0.8737; i=0.0379;
2603 tx= -14.7774; ty= -45.2464; tz=21.9088 },
2604 { a=0.1063; b= -0.6334; c= -0.7665; (* P_O3'_180_tfo *)
2605 d= -0.5932; e= -0.6591; f=0.4624;
2606 g= -0.7980; h=0.4055; i= -0.4458;
2607 tx=43.7634; ty=4.3296; tz=28.4890 },
2608 { a=0.7136; b= -0.5032; c= -0.4873; (* P_O3'_60_tfo *)
2609 d=0.6803; e=0.3317; f=0.6536;
2610 g= -0.1673; h= -0.7979; i=0.5791;
2611 tx= -17.1858; ty=41.4390; tz= -27.0751 },
2612 { x = 21.3880; y = 15.0780; z = 45.5770 }, (* P *)
2613 { x = 21.9980; y = 14.5500; z = 46.8210 }, (* O1P *)
2614 { x = 21.1450; y = 14.0270; z = 44.5420 }, (* O2P *)
2615 { x = 22.1250; y = 16.3600; z = 44.9460 }, (* O5' *)
2616 { x = 23.5096; y = 16.1227; z = 44.5783 }, (* C5' *)
2617 { x = 23.5649; y = 15.8588; z = 43.5222 }, (* H5' *)
2618 { x = 23.9621; y = 15.4341; z = 45.2919 }, (* H5'' *)
2619 { x = 24.2805; y = 17.4138; z = 44.7151 }, (* C4' *)
2620 { x = 25.3492; y = 17.2309; z = 44.6030 }, (* H4' *)
2621 { x = 23.8497; y = 18.3471; z = 43.7208 }, (* O4' *)
2622 { x = 23.4090; y = 19.5681; z = 44.3321 }, (* C1' *)
2623 { x = 24.2595; y = 20.2496; z = 44.3524 }, (* H1' *)
2624 { x = 23.0418; y = 19.1813; z = 45.7407 }, (* C2' *)
2625 { x = 22.0532; y = 18.7224; z = 45.7273 }, (* H2'' *)
2626 { x = 23.1307; y = 20.2521; z = 46.6291 }, (* O2' *)
2627 { x = 22.8888; y = 21.1051; z = 46.2611 }, (* H2' *)
2628 { x = 24.0799; y = 18.1326; z = 46.0700 }, (* C3' *)
2629 { x = 23.6490; y = 17.4370; z = 46.7900 }, (* H3' *)
2630 { x = 25.3329; y = 18.7227; z = 46.5109 }, (* O3' *)
2631 { x = 22.2515; y = 20.1624; z = 43.6698 }, (* N1 *)
2632 { x = 22.4760; y = 21.0609; z = 42.6406 }, (* N3 *)
2633 { x = 23.6229; y = 21.3462; z = 42.3061 }, (* C2 *)
2634 { x = 21.3986; y = 21.6081; z = 42.0236 }, (* C4 *)
2635 { x = 20.1189; y = 21.3012; z = 42.3804 }, (* C5 *)
2636 { x = 19.1599; y = 21.8516; z = 41.7578 }, (* C6 *)
2637 (U (
2638 { x = 19.8919; y = 20.3745; z = 43.4387 }, (* O2 *)
2639 { x = 20.9790; y = 19.8423; z = 44.0440 }, (* O4 *)
2640 { x = 21.5235; y = 22.3222; z = 41.2097 }, (* H3 *)
2641 { x = 18.8732; y = 20.1200; z = 43.7312 }, (* H5 *)
2642 { x = 20.8545; y = 19.1313; z = 44.8608 }) (* H6 *)
2643 )
2644 )
2645
2646 let rU09
2647 = N(
2648 { a= -0.0317; b=0.1374; c=0.9900; (* dgf_base_tfo *)
2649 d= -0.3422; e= -0.9321; f=0.1184;
2650 g=0.9391; h= -0.3351; i=0.0765;
2651 tx= -32.1929; ty=25.8198; tz= -28.5088 },
2652 { a=0.2765; b= -0.1121; c= -0.9545; (* P_O3'_275_tfo *)
2653 d= -0.8297; e=0.4733; f= -0.2959;
2654 g=0.4850; h=0.8737; i=0.0379;
2655 tx= -14.7774; ty= -45.2464; tz=21.9088 },
2656 { a=0.1063; b= -0.6334; c= -0.7665; (* P_O3'_180_tfo *)
2657 d= -0.5932; e= -0.6591; f=0.4624;
2658 g= -0.7980; h=0.4055; i= -0.4458;
2659 tx=43.7634; ty=4.3296; tz=28.4890 },
2660 { a=0.7136; b= -0.5032; c= -0.4873; (* P_O3'_60_tfo *)
2661 d=0.6803; e=0.3317; f=0.6536;
2662 g= -0.1673; h= -0.7979; i=0.5791;
2663 tx= -17.1858; ty=41.4390; tz= -27.0751 },
2664 { x = 21.3880; y = 15.0780; z = 45.5770 }, (* P *)
2665 { x = 21.9980; y = 14.5500; z = 46.8210 }, (* O1P *)
2666 { x = 21.1450; y = 14.0270; z = 44.5420 }, (* O2P *)
2667 { x = 22.1250; y = 16.3600; z = 44.9460 }, (* O5' *)
2668 { x = 21.5037; y = 16.8594; z = 43.7323 }, (* C5' *)
2669 { x = 20.8147; y = 17.6663; z = 43.9823 }, (* H5' *)
2670 { x = 21.1086; y = 16.0230; z = 43.1557 }, (* H5'' *)
2671 { x = 22.5654; y = 17.4874; z = 42.8616 }, (* C4' *)
2672 { x = 23.0565; y = 18.3036; z = 43.3915 }, (* H4' *)
2673 { x = 23.5375; y = 16.5054; z = 42.4925 }, (* O4' *)
2674 { x = 23.6574; y = 16.4257; z = 41.0649 }, (* C1' *)
2675 { x = 24.4701; y = 17.0882; z = 40.7671 }, (* H1' *)
2676 { x = 22.3525; y = 16.9643; z = 40.5396 }, (* C2' *)
2677 { x = 21.5993; y = 16.1799; z = 40.6133 }, (* H2'' *)
2678 { x = 22.4693; y = 17.4849; z = 39.2515 }, (* O2' *)
2679 { x = 23.0899; y = 17.0235; z = 38.6827 }, (* H2' *)
2680 { x = 22.0341; y = 18.0633; z = 41.5279 }, (* C3' *)
2681 { x = 20.9509; y = 18.1709; z = 41.5846 }, (* H3' *)
2682 { x = 22.7249; y = 19.3020; z = 41.2100 }, (* O3' *)
2683 { x = 23.8580; y = 15.0648; z = 40.5757 }, (* N1 *)
2684 { x = 25.1556; y = 14.5982; z = 40.4523 }, (* N3 *)
2685 { x = 26.1047; y = 15.3210; z = 40.7448 }, (* C2 *)
2686 { x = 25.3391; y = 13.3315; z = 40.0020 }, (* C4 *)
2687 { x = 24.2974; y = 12.5148; z = 39.6749 }, (* C5 *)
2688 { x = 24.5450; y = 11.3410; z = 39.2610 }, (* C6 *)
2689 (U (
2690 { x = 22.9633; y = 12.9979; z = 39.8053 }, (* O2 *)
2691 { x = 22.8009; y = 14.2648; z = 40.2524 }, (* O4 *)
2692 { x = 26.3414; y = 12.9194; z = 39.8855 }, (* H3 *)
2693 { x = 22.1227; y = 12.3533; z = 39.5486 }, (* H5 *)
2694 { x = 21.7989; y = 14.6788; z = 40.3650 }) (* H6 *)
2695 )
2696 )
2697
2698 let rU10
2699 = N(
2700 { a= -0.9674; b=0.1021; c= -0.2318; (* dgf_base_tfo *)
2701 d= -0.2514; e= -0.2766; f=0.9275;
2702 g=0.0306; h=0.9555; i=0.2933;
2703 tx=27.8571; ty= -42.1305; tz= -24.4563 },
2704 { a=0.2765; b= -0.1121; c= -0.9545; (* P_O3'_275_tfo *)
2705 d= -0.8297; e=0.4733; f= -0.2959;
2706 g=0.4850; h=0.8737; i=0.0379;
2707 tx= -14.7774; ty= -45.2464; tz=21.9088 },
2708 { a=0.1063; b= -0.6334; c= -0.7665; (* P_O3'_180_tfo *)
2709 d= -0.5932; e= -0.6591; f=0.4624;
2710 g= -0.7980; h=0.4055; i= -0.4458;
2711 tx=43.7634; ty=4.3296; tz=28.4890 },
2712 { a=0.7136; b= -0.5032; c= -0.4873; (* P_O3'_60_tfo *)
2713 d=0.6803; e=0.3317; f=0.6536;
2714 g= -0.1673; h= -0.7979; i=0.5791;
2715 tx= -17.1858; ty=41.4390; tz= -27.0751 },
2716 { x = 21.3880; y = 15.0780; z = 45.5770 }, (* P *)
2717 { x = 21.9980; y = 14.5500; z = 46.8210 }, (* O1P *)
2718 { x = 21.1450; y = 14.0270; z = 44.5420 }, (* O2P *)
2719 { x = 22.1250; y = 16.3600; z = 44.9460 }, (* O5' *)
2720 { x = 23.5096; y = 16.1227; z = 44.5783 }, (* C5' *)
2721 { x = 23.5649; y = 15.8588; z = 43.5222 }, (* H5' *)
2722 { x = 23.9621; y = 15.4341; z = 45.2919 }, (* H5'' *)
2723 { x = 24.2805; y = 17.4138; z = 44.7151 }, (* C4' *)
2724 { x = 23.8509; y = 18.1819; z = 44.0720 }, (* H4' *)
2725 { x = 24.2506; y = 17.8583; z = 46.0741 }, (* O4' *)
2726 { x = 25.5830; y = 18.0320; z = 46.5775 }, (* C1' *)
2727 { x = 25.8569; y = 19.0761; z = 46.4256 }, (* H1' *)
2728 { x = 26.4410; y = 17.1555; z = 45.7033 }, (* C2' *)
2729 { x = 26.3459; y = 16.1253; z = 46.0462 }, (* H2'' *)
2730 { x = 27.7649; y = 17.5888; z = 45.6478 }, (* O2' *)
2731 { x = 28.1004; y = 17.9719; z = 46.4616 }, (* H2' *)
2732 { x = 25.7796; y = 17.2997; z = 44.3513 }, (* C3' *)
2733 { x = 25.9478; y = 16.3824; z = 43.7871 }, (* H3' *)
2734 { x = 26.2154; y = 18.4984; z = 43.6541 }, (* O3' *)
2735 { x = 25.7321; y = 17.6281; z = 47.9726 }, (* N1 *)
2736 { x = 25.5136; y = 18.5779; z = 48.9560 }, (* N3 *)
2737 { x = 25.2079; y = 19.7276; z = 48.6503 }, (* C2 *)
2738 { x = 25.6482; y = 18.1987; z = 50.2518 }, (* C4 *)
2739 { x = 25.9847; y = 16.9266; z = 50.6092 }, (* C5 *)
2740 { x = 26.0918; y = 16.6439; z = 51.8416 }, (* C6 *)
2741 (U (
2742 { x = 26.2067; y = 15.9515; z = 49.5943 }, (* O2 *)
2743 { x = 26.0713; y = 16.3497; z = 48.3080 }, (* O4 *)
2744 { x = 25.4890; y = 18.9105; z = 51.0618 }, (* H3 *)
2745 { x = 26.4742; y = 14.9310; z = 49.8682 }, (* H5 *)
2746 { x = 26.2346; y = 15.6394; z = 47.4975 }) (* H6 *)
2747 )
2748 )
2749
2750 let rUs = [rU01;rU02;rU03;rU04;rU05;rU06;rU07;rU08;rU09;rU10]
2751
2752 let rG'
2753 = N(
2754 { a= -0.2067; b= -0.0264; c=0.9780; (* dgf_base_tfo *)
2755 d=0.9770; e= -0.0586; f=0.2049;
2756 g=0.0519; h=0.9979; i=0.0379;
2757 tx=1.0331; ty= -46.8078; tz= -36.4742 },
2758 { a= -0.8644; b= -0.4956; c= -0.0851; (* P_O3'_275_tfo *)
2759 d= -0.0427; e=0.2409; f= -0.9696;
2760 g=0.5010; h= -0.8345; i= -0.2294;
2761 tx=4.0167; ty=54.5377; tz=12.4779 },
2762 { a=0.3706; b= -0.6167; c=0.6945; (* P_O3'_180_tfo *)
2763 d= -0.2867; e= -0.7872; f= -0.5460;
2764 g=0.8834; h=0.0032; i= -0.4686;
2765 tx= -52.9020; ty=18.6313; tz= -0.6709 },
2766 { a=0.4155; b=0.9025; c= -0.1137; (* P_O3'_60_tfo *)
2767 d=0.9040; e= -0.4236; f= -0.0582;
2768 g= -0.1007; h= -0.0786; i= -0.9918;
2769 tx= -7.6624; ty= -25.2080; tz=49.5181 },
2770 { x = 31.3810; y = 0.1400; z = 47.5810 }, (* P *)
2771 { x = 29.9860; y = 0.6630; z = 47.6290 }, (* O1P *)
2772 { x = 31.7210; y = -0.6460; z = 48.8090 }, (* O2P *)
2773 { x = 32.4940; y = 1.2540; z = 47.2740 }, (* O5' *)
2774 { x = 32.1610; y = 2.2370; z = 46.2560 }, (* C5' *)
2775 { x = 31.2986; y = 2.8190; z = 46.5812 }, (* H5' *)
2776 { x = 32.0980; y = 1.7468; z = 45.2845 }, (* H5'' *)
2777 { x = 33.3476; y = 3.1959; z = 46.1947 }, (* C4' *)
2778 { x = 33.2668; y = 3.8958; z = 45.3630 }, (* H4' *)
2779 { x = 33.3799; y = 3.9183; z = 47.4216 }, (* O4' *)
2780 { x = 34.6515; y = 3.7222; z = 48.0398 }, (* C1' *)
2781 { x = 35.2947; y = 4.5412; z = 47.7180 }, (* H1' *)
2782 { x = 35.1756; y = 2.4228; z = 47.4827 }, (* C2' *)
2783 { x = 34.6778; y = 1.5937; z = 47.9856 }, (* H2'' *)
2784 { x = 36.5631; y = 2.2672; z = 47.4798 }, (* O2' *)
2785 { x = 37.0163; y = 2.6579; z = 48.2305 }, (* H2' *)
2786 { x = 34.6953; y = 2.5043; z = 46.0448 }, (* C3' *)
2787 { x = 34.5444; y = 1.4917; z = 45.6706 }, (* H3' *)
2788 { x = 35.6679; y = 3.3009; z = 45.3487 }, (* O3' *)
2789 { x = 37.4804; y = 4.0914; z = 52.2559 }, (* N1 *)
2790 { x = 36.9670; y = 4.1312; z = 49.9281 }, (* N3 *)
2791 { x = 37.8045; y = 4.2519; z = 50.9550 }, (* C2 *)
2792 { x = 35.7171; y = 3.8264; z = 50.3222 }, (* C4 *)
2793 { x = 35.2668; y = 3.6420; z = 51.6115 }, (* C5 *)
2794 { x = 36.2037; y = 3.7829; z = 52.6706 }, (* C6 *)
2795 (G (
2796 { x = 39.0869; y = 4.5552; z = 50.7092 }, (* N2 *)
2797 { x = 33.9075; y = 3.3338; z = 51.6102 }, (* N7 *)
2798 { x = 34.6126; y = 3.6358; z = 49.5108 }, (* N9 *)
2799 { x = 33.5805; y = 3.3442; z = 50.3425 }, (* C8 *)
2800 { x = 35.9958; y = 3.6512; z = 53.8724 }, (* O6 *)
2801 { x = 38.2106; y = 4.2053; z = 52.9295 }, (* H1 *)
2802 { x = 39.8218; y = 4.6863; z = 51.3896 }, (* H21 *)
2803 { x = 39.3420; y = 4.6857; z = 49.7407 }, (* H22 *)
2804 { x = 32.5194; y = 3.1070; z = 50.2664 }) (* H8 *)
2805 )
2806 )
2807
2808 let rU'
2809 = N(
2810 { a= -0.0109; b=0.5907; c=0.8068; (* dgf_base_tfo *)
2811 d=0.2217; e= -0.7853; f=0.5780;
2812 g=0.9751; h=0.1852; i= -0.1224;
2813 tx= -1.4225; ty= -11.0956; tz= -2.5217 },
2814 { a= -0.8313; b= -0.4738; c= -0.2906; (* P_O3'_275_tfo *)
2815 d=0.0649; e=0.4366; f= -0.8973;
2816 g=0.5521; h= -0.7648; i= -0.3322;
2817 tx=1.6833; ty=6.8060; tz= -7.0011 },
2818 { a=0.3445; b= -0.7630; c=0.5470; (* P_O3'_180_tfo *)
2819 d= -0.4628; e= -0.6450; f= -0.6082;
2820 g=0.8168; h= -0.0436; i= -0.5753;
2821 tx= -6.8179; ty= -3.9778; tz= -5.9887 },
2822 { a=0.5855; b=0.7931; c= -0.1682; (* P_O3'_60_tfo *)
2823 d=0.8103; e= -0.5790; f=0.0906;
2824 g= -0.0255; h= -0.1894; i= -0.9816;
2825 tx=6.1203; ty= -7.1051; tz=3.1984 },
2826 { x = 2.6760; y = -8.4960; z = 3.2880 }, (* P *)
2827 { x = 1.4950; y = -7.6230; z = 3.4770 }, (* O1P *)
2828 { x = 2.9490; y = -9.4640; z = 4.3740 }, (* O2P *)
2829 { x = 3.9730; y = -7.5950; z = 3.0340 }, (* O5' *)
2830 { x = 5.2430; y = -8.2420; z = 2.8260 }, (* C5' *)
2831 { x = 5.1974; y = -8.8497; z = 1.9223 }, (* H5' *)
2832 { x = 5.5548; y = -8.7348; z = 3.7469 }, (* H5'' *)
2833 { x = 6.3140; y = -7.2060; z = 2.5510 }, (* C4' *)
2834 { x = 5.8744; y = -6.2116; z = 2.4731 }, (* H4' *)
2835 { x = 7.2798; y = -7.2260; z = 3.6420 }, (* O4' *)
2836 { x = 8.5733; y = -6.9410; z = 3.1329 }, (* C1' *)
2837 { x = 8.9047; y = -6.0374; z = 3.6446 }, (* H1' *)
2838 { x = 8.4429; y = -6.6596; z = 1.6327 }, (* C2' *)
2839 { x = 9.2880; y = -7.1071; z = 1.1096 }, (* H2'' *)
2840 { x = 8.2502; y = -5.2799; z = 1.4754 }, (* O2' *)
2841 { x = 8.7676; y = -4.7284; z = 2.0667 }, (* H2' *)
2842 { x = 7.1642; y = -7.4416; z = 1.3021 }, (* C3' *)
2843 { x = 7.4125; y = -8.5002; z = 1.2260 }, (* H3' *)
2844 { x = 6.5160; y = -6.9772; z = 0.1267 }, (* O3' *)
2845 { x = 9.4531; y = -8.1107; z = 3.4087 }, (* N1 *)
2846 { x = 11.5931; y = -9.0015; z = 3.6357 }, (* N3 *)
2847 { x = 10.8101; y = -7.8950; z = 3.3748 }, (* C2 *)
2848 { x = 11.1439; y = -10.2744; z = 3.9206 }, (* C4 *)
2849 { x = 9.7056; y = -10.4026; z = 3.9332 }, (* C5 *)
2850 { x = 8.9192; y = -9.3419; z = 3.6833 }, (* C6 *)
2851 (U (
2852 { x = 11.3013; y = -6.8063; z = 3.1326 }, (* O2 *)
2853 { x = 11.9431; y = -11.1876; z = 4.1375 }, (* O4 *)
2854 { x = 12.5840; y = -8.8673; z = 3.6158 }, (* H3 *)
2855 { x = 9.2891; y = -11.2898; z = 4.1313 }, (* H5 *)
2856 { x = 7.9263; y = -9.4537; z = 3.6977 }) (* H6 *)
2857 )
2858 )
2859
2860 (* -- PARTIAL INSTANTIATIONS ------------------------------------------------*)
2861
2862 type variable =
2863 { id : int;
2864 t : tfo;
2865 n : nuc }
2866
2867 let mk_var i t n = { id = i; t = t; n = n }
2868
2869 let absolute_pos v p = tfo_apply v.t p
2870
2871 let atom_pos atom v = absolute_pos v (atom v.n)
2872
2873 let rec get_var id = function
2874 | (v::lst) -> if id = v.id then v else get_var id lst
2875 | _ -> assert false
2876
2877 (* -- SEARCH ----------------------------------------------------------------*)
2878
2879 (* Sequential backtracking algorithm *)
2880
2881 let rec search (partial_inst : variable list) l constr =
2882 match l with
2883 [] -> [partial_inst]
2884 | (h::t) ->
2885 let rec try_assignments = function
2886 [] -> []
2887 | v::vs ->
2888 if constr v partial_inst then
2889 (search (v::partial_inst) t constr) @ (try_assignments vs)
2890 else
2891 try_assignments vs
2892 in
2893 try_assignments (h partial_inst)
2894
2895
2896 (* -- DOMAINS ---------------------------------------------------------------*)
2897
2898 (* Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
2899
2900 Secondary structure: strand A CUGCCACGUCUG
2901 ||||||||||||
2902 GACGGUGCAGAC strand B
2903
2904 Tertiary structure:
2905
2906 5' end of strand A C1----G12 3' end of strand B
2907 U2-------A11
2908 G3-------C10
2909 C4-----G9
2910 C5---G8
2911 A6
2912 G6-C7
2913 C5----G8
2914 A4-------U9
2915 G3--------C10
2916 A2-------U11
2917 5' end of strand B C1----G12 3' end of strand A
2918
2919 "helix", "stacked" and "connected" describe the spatial relationship
2920 between two consecutive nucleotides. E.g. the nucleotides C1 and U2
2921 from the strand A.
2922
2923 "wc" (stands for Watson-Crick and is a type of base-pairing),
2924 and "wc-dumas" describe the spatial relationship between
2925 nucleotides from two chains that are growing in opposite directions.
2926 E.g. the nucleotides C1 from strand A and G12 from strand B.
2927 *)
2928
2929 (* Dynamic Domains *)
2930
2931 (* Given,
2932 "refnuc" a nucleotide which is already positioned,
2933 "nucl" the nucleotide to be placed,
2934 and "tfo" a transformation matrix which expresses the desired
2935 relationship between "refnuc" and "nucl",
2936 the function "dgf-base" computes the transformation matrix that
2937 places the nucleotide "nucl" in the given relationship to "refnuc".
2938 *)
2939
2940 let
2941 dgf_base tfo v nucl
2942 = let x = if is_A v.n then
2943 tfo_align (atom_pos nuc_C1' v)
2944 (atom_pos rA_N9 v)
2945 (atom_pos nuc_C4 v)
2946 else if is_C v.n then
2947 tfo_align (atom_pos nuc_C1' v)
2948 (atom_pos nuc_N1 v)
2949 (atom_pos nuc_C2 v)
2950 else if is_G v.n then
2951 tfo_align (atom_pos nuc_C1' v)
2952 (atom_pos rG_N9 v)
2953 (atom_pos nuc_C4 v)
2954 else
2955 tfo_align (atom_pos nuc_C1' v)
2956 (atom_pos nuc_N1 v)
2957 (atom_pos nuc_C2 v)
2958 in
2959 tfo_combine (nuc_dgf_base_tfo nucl)
2960 (tfo_combine tfo (tfo_inv_ortho x))
2961
2962 (* Placement of first nucleotide. *)
2963
2964 let
2965 reference n i partial_inst = [ mk_var i tfo_id n ]
2966
2967 (* The transformation matrix for wc is from:
2968
2969 Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
2970 Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
2971 Struct. & Dynamics 6(6):1189-1202.
2972 *)
2973
2974 let wc_tfo
2975 = (
2976 { a= -1.0000; b=0.0028; c= -0.0019;
2977 d=0.0028; e=0.3468; f= -0.9379;
2978 g= -0.0019; h= -0.9379; i= -0.3468;
2979 tx= -0.0080; ty=6.0730; tz=8.7208 }
2980 )
2981
2982 let
2983 wc nucl i j partial_inst
2984 = [ mk_var i (dgf_base wc_tfo (get_var j partial_inst) nucl) nucl ]
2985
2986 let wc_dumas_tfo
2987 = (
2988 { a= -0.9737; b= -0.1834; c=0.1352;
2989 d= -0.1779; e=0.2417; f= -0.9539;
2990 g=0.1422; h= -0.9529; i= -0.2679;
2991 tx=0.4837; ty=6.2649; tz=8.0285 }
2992 )
2993
2994 let
2995 wc_dumas nucl i j partial_inst
2996 = [ mk_var i (dgf_base wc_dumas_tfo (get_var j partial_inst) nucl) nucl ]
2997
2998 let helix5'_tfo
2999 = (
3000 { a=0.9886; b= -0.0961; c=0.1156;
3001 d=0.1424; e=0.8452; f= -0.5152;
3002 g= -0.0482; h=0.5258; i=0.8492;
3003 tx= -3.8737; ty=0.5480; tz=3.8024 }
3004 )
3005
3006 let
3007 helix5' nucl i j partial_inst
3008 = [ mk_var i (dgf_base helix5'_tfo (get_var j partial_inst) nucl) nucl ]
3009
3010 let helix3'_tfo
3011 = (
3012 { a=0.9886; b=0.1424; c= -0.0482;
3013 d= -0.0961; e=0.8452; f=0.5258;
3014 g=0.1156; h= -0.5152; i=0.8492;
3015 tx=3.4426; ty=2.0474; tz= -3.7042 }
3016 )
3017
3018 let
3019 helix3' nucl i j partial_inst
3020 = [ mk_var i (dgf_base helix3'_tfo (get_var j partial_inst) nucl) nucl ]
3021
3022 let g37_a38_tfo
3023 = (
3024 { a=0.9991; b=0.0164; c= -0.0387;
3025 d= -0.0375; e=0.7616; f= -0.6470;
3026 g=0.0189; h=0.6478; i=0.7615;
3027 tx= -3.3018; ty=0.9975; tz=2.5585 }
3028 )
3029
3030 let
3031 g37_a38 nucl i j partial_inst
3032 = mk_var i (dgf_base g37_a38_tfo (get_var j partial_inst) nucl) nucl
3033
3034 let
3035 stacked5' nucl i j partial_inst
3036 = (g37_a38 nucl i j partial_inst) :: (helix5' nucl i j partial_inst)
3037
3038 let a38_g37_tfo
3039 = (
3040 { a=0.9991; b= -0.0375; c=0.0189;
3041 d=0.0164; e=0.7616; f=0.6478;
3042 g= -0.0387; h= -0.6470; i=0.7615;
3043 tx=3.3819; ty=0.7718; tz= -2.5321 }
3044 )
3045
3046 let
3047 a38_g37 nucl i j partial_inst
3048 = mk_var i (dgf_base a38_g37_tfo (get_var j partial_inst) nucl) nucl
3049
3050 let
3051 stacked3' nucl i j partial_inst
3052 = (a38_g37 nucl i j partial_inst) :: (helix3' nucl i j partial_inst)
3053
3054 let
3055 p_o3' nucls i j partial_inst
3056 = let refnuc = get_var j partial_inst in
3057 let align = tfo_inv_ortho
3058 (tfo_align (atom_pos nuc_O3' refnuc)
3059 (atom_pos nuc_C3' refnuc)
3060 (atom_pos nuc_C4' refnuc)) in
3061 let rec generate domains = function
3062 [] -> domains
3063 | n::ns ->
3064 generate
3065 ((mk_var i (tfo_combine (nuc_p_o3'_60_tfo n) align) n)::
3066 (mk_var i (tfo_combine (nuc_p_o3'_180_tfo n) align) n)::
3067 (mk_var i (tfo_combine (nuc_p_o3'_275_tfo n) align) n)::domains)
3068 ns
3069 in
3070 generate [] nucls
3071
3072 (* -- PROBLEM STATEMENT -----------------------------------------------------*)
3073
3074 (* Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c *)
3075
3076 let
3077 anticodon_domains
3078 = [
3079 reference rC 27;
3080 helix5' rC 28 27;
3081 helix5' rA 29 28;
3082 helix5' rG 30 29;
3083 helix5' rA 31 30;
3084 wc rU 39 31;
3085 helix5' rC 40 39;
3086 helix5' rU 41 40;
3087 helix5' rG 42 41;
3088 helix5' rG 43 42;
3089 stacked3' rA 38 39;
3090 stacked3' rG 37 38;
3091 stacked3' rA 36 37;
3092 stacked3' rA 35 36;
3093 stacked3' rG 34 35; (* <-. Distance *)
3094 p_o3' rCs 32 31; (* | Constraint *)
3095 p_o3' rUs 33 32 (* <-' 3.0 Angstroms *)
3096 ]
3097
3098 (* Anticodon constraint *)
3099
3100 let
3101 anticodon_constraint v partial_inst =
3102 let rec dist j = let p = atom_pos nuc_P (get_var j partial_inst) in
3103 let o3' = atom_pos nuc_O3' v in
3104 pt_dist p o3'
3105 in
3106 if v.id = 33 then
3107 (dist 34) <= 3.0
3108 else
3109 true
3110
3111 let
3112 anticodon () = search [] anticodon_domains anticodon_constraint
3113
3114 (* Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b *)
3115
3116 let
3117 pseudoknot_domains
3118 = [
3119 reference rA 23;
3120 wc_dumas rU 8 23;
3121 helix3' rG 22 23;
3122 wc_dumas rC 9 22;
3123 helix3' rG 21 22;
3124 wc_dumas rC 10 21;
3125 helix3' rC 20 21;
3126 wc_dumas rG 11 20;
3127 helix3' rU' 19 20; (* <-. *)
3128 wc_dumas rA 12 19; (* | Distance *)
3129 (* | Constraint *)
3130 (* Helix 1 | 4.0 Angstroms *)
3131 helix3' rC 3 19; (* | *)
3132 wc_dumas rG 13 3; (* | *)
3133 helix3' rC 2 3; (* | *)
3134 wc_dumas rG 14 2; (* | *)
3135 helix3' rC 1 2; (* | *)
3136 wc_dumas rG' 15 1; (* | *)
3137 (* | *)
3138 (* L2 LOOP | *)
3139 p_o3' rUs 16 15; (* | *)
3140 p_o3' rCs 17 16; (* | *)
3141 p_o3' rAs 18 17; (* <-' *)
3142 (* *)
3143 (* L1 LOOP *)
3144 helix3' rU 7 8; (* <-. *)
3145 p_o3' rCs 4 3; (* | Constraint *)
3146 stacked5' rU 5 4; (* | 4.5 Angstroms *)
3147 stacked5' rC 6 5 (* <-' *)
3148 ]
3149
3150 (* Pseudoknot constraint *)
3151
3152 let
3153 pseudoknot_constraint v partial_inst =
3154 let rec dist j =
3155 let p = atom_pos nuc_P (get_var j partial_inst) in
3156 let o3' = atom_pos nuc_O3' v in
3157 pt_dist p o3'
3158 in
3159 if v.id = 18 then
3160 (dist 19) <= 4.0
3161 else if v.id = 6 then
3162 (dist 7) <= 4.5
3163 else
3164 true
3165
3166 let
3167 pseudoknot () = search [] pseudoknot_domains pseudoknot_constraint
3168
3169 (* -- TESTING ---------------------------------------------------------------*)
3170
3171 let list_of_atoms = function
3172 (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
3173 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
3174 c3',h3',o3',n1,n3,c2,c4,c5,c6,
3175 A (n6,n7,n9,c8,h2,h61,h62,h8)))
3176 -> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
3177 h3';o3';n1;n3;c2;c4;c5;c6;n6;n7;n9;c8;h2;h61;h62;h8|]
3178
3179 | (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
3180 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
3181 c3',h3',o3',n1,n3,c2,c4,c5,c6,
3182 C (n4,o2,h41,h42,h5,h6)))
3183 -> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
3184 h3';o3';n1;n3;c2;c4;c5;c6;n4;o2;h41;h42;h5;h6|]
3185
3186 | (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
3187 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
3188 c3',h3',o3',n1,n3,c2,c4,c5,c6,
3189 G (n2,n7,n9,c8,o6,h1,h21,h22,h8)))
3190 -> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
3191 h3';o3';n1;n3;c2;c4;c5;c6;n2;n7;n9;c8;o6;h1;h21;h22;h8|]
3192
3193 | (N(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
3194 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
3195 c3',h3',o3',n1,n3,c2,c4,c5,c6,
3196 U (o2,o4,h3,h5,h6)))
3197 -> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
3198 h3';o3';n1;n3;c2;c4;c5;c6;o2;o4;h3;h5;h6|]
3199
3200 let maximum = function
3201 | x::xs ->
3202 let rec iter m = function
3203 [] -> m
3204 | (a::b) -> iter (if a > m then a else m) b
3205 in
3206 iter x xs
3207 | _ -> assert false
3208
3209 let
3210 var_most_distant_atom v =
3211 let atoms = list_of_atoms v.n in
3212 let max_dist = ref 0.0 in
3213 for i = 0 to pred (Array.length atoms) do
3214 let p = atoms.(i) in
3215 let distance =
3216 let pos = absolute_pos v p
3217 in sqrt ((pos.x * pos.x) + (pos.y * pos.y) + (pos.z * pos.z)) in
3218 if distance > !max_dist then max_dist := distance
3219 done;
3220 !max_dist
3221
3222 let
3223 sol_most_distant_atom s = maximum (List.map var_most_distant_atom s)
3224
3225 let
3226 most_distant_atom sols = maximum (List.map sol_most_distant_atom sols)
3227
3228 let
3229 check () = List.length (pseudoknot ())
3230
3231 let
3232 run () = most_distant_atom (pseudoknot ())
3233
3234 let main () =
3235 for i = 1 to 50 do ignore(run()) done;
3236 Printf.printf "%.4f" (run ()); print_newline()
3237
3238 let _ = main ()
Objective Caml