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1b706edf LC |
1 | ; File: "nucleic2.scm" |
2 | ; | |
3 | ; Author: Marc Feeley (feeley@iro.umontreal.ca) | |
4 | ; Last modification by Feeley: June 6, 1994. | |
5 | ; Modified for R5RS Scheme by William D Clinger: 22 October 1996. | |
6 | ; Last modification by Clinger: 19 March 1999. | |
7 | ; | |
8 | ; This program is a modified version of the program described in | |
9 | ; | |
10 | ; M. Feeley, M. Turcotte, G. Lapalme. Using Multilisp for Solving | |
11 | ; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D | |
12 | ; Structure Determination. Lisp and Symbolic Computation 7(2/3), | |
13 | ; 231-246, 1994. | |
14 | ; | |
15 | ; The differences between this program and the original are described in | |
16 | ; | |
17 | ; P.H. Hartel, M. Feeley, et al. Benchmarking Implementations of | |
18 | ; Functional Languages with "Pseudoknot", a Float-Intensive Benchmark. | |
19 | ; Journal of Functional Programming 6(4), 621-655, 1996. | |
20 | ||
21 | ; This procedure uses Marc Feeley's run-benchmark procedure to time | |
22 | ; the benchmark. | |
23 | ||
24 | (define (nucleic2-benchmark . rest) | |
25 | (let ((n (if (null? rest) 1 (car rest)))) | |
26 | (run-benchmark (string-append "nucleic2" | |
27 | (if (> n 1) | |
28 | (string-append " (" | |
29 | (number->string n) | |
30 | " iterations)") | |
31 | "")) | |
32 | n | |
33 | run | |
34 | (lambda (x) | |
35 | (and (number? x) | |
36 | (real? x) | |
37 | (< (abs (- x 33.797594890762696)) 0.01)))))) | |
38 | ||
39 | ; PORTABILITY. | |
40 | ; | |
41 | ; This program should run in any R5RS-conforming implementation of Scheme. | |
42 | ; To run this program in an implementation that does not support the R5RS | |
43 | ; macro system, however, you will have to place a single quotation mark (') | |
44 | ; on the following line and also modify the "SYSTEM DEPENDENT CODE" below. | |
45 | ||
46 | ; ********** R5RS Scheme | |
47 | ||
48 | (begin | |
49 | ||
50 | (define-syntax FLOAT+ (syntax-rules () ((FLOAT+ x ...) (+ x ...)))) | |
51 | (define-syntax FLOAT- (syntax-rules () ((FLOAT- x ...) (- x ...)))) | |
52 | (define-syntax FLOAT* (syntax-rules () ((FLOAT* x ...) (* x ...)))) | |
53 | (define-syntax FLOAT/ (syntax-rules () ((FLOAT/ x ...) (/ x ...)))) | |
54 | (define-syntax FLOAT= (syntax-rules () ((FLOAT= x y) (= x y)))) | |
55 | (define-syntax FLOAT< (syntax-rules () ((FLOAT< x y) (< x y)))) | |
56 | (define-syntax FLOAT<= (syntax-rules () ((FLOAT<= x y) (<= x y)))) | |
57 | (define-syntax FLOAT> (syntax-rules () ((FLOAT> x y) (> x y)))) | |
58 | (define-syntax FLOAT>= (syntax-rules () ((FLOAT>= x y) (>= x y)))) | |
59 | (define-syntax FLOATsin (syntax-rules () ((FLOATsin x) (sin x)))) | |
60 | (define-syntax FLOATcos (syntax-rules () ((FLOATcos x) (cos x)))) | |
61 | (define-syntax FLOATatan (syntax-rules () ((FLOATatan x) (atan x)))) | |
62 | (define-syntax FLOATsqrt (syntax-rules () ((FLOATsqrt x) (sqrt x)))) | |
63 | ||
64 | (define-syntax FUTURE (syntax-rules () ((FUTURE x) x))) | |
65 | (define-syntax TOUCH (syntax-rules () ((TOUCH x) x))) | |
66 | ||
67 | (define-syntax def-macro (syntax-rules () ((def-macro stuff ...) #t))) | |
68 | (define-syntax def-struct (syntax-rules () ((def-macro stuff ...) #t))) | |
69 | (define-syntax def-nuc (syntax-rules () ((def-nuc stuff ...) #t))) | |
70 | ||
71 | (define-syntax define-structure | |
72 | (syntax-rules () | |
73 | ((define-structure #f | |
74 | name make make-constant (select1 ...) (set1 ...)) | |
75 | (begin (define-syntax make | |
76 | (syntax-rules () | |
77 | ((make select1 ...) | |
78 | (vector select1 ...)))) | |
79 | (define-syntax make-constant | |
80 | (syntax-rules () | |
81 | ; The vectors that are passed to make-constant aren't quoted. | |
82 | ((make-constant . args) | |
83 | (constant-maker make . args)))) | |
84 | (define-selectors (select1 ...) | |
85 | (0 1 2 3 4 5 6 7 8 9 | |
86 | 10 11 12 13 14 15 16 17 18 19 | |
87 | 20 21 22 23 24 25 26 27 28 29 | |
88 | 30 31 32 33 34 35 36 37 38 39 | |
89 | 40 41 42 43 44 45 46 47 48 49)) | |
90 | (define-setters (set1 ...) | |
91 | (0 1 2 3 4 5 6 7 8 9 | |
92 | 10 11 12 13 14 15 16 17 18 19 | |
93 | 20 21 22 23 24 25 26 27 28 29 | |
94 | 30 31 32 33 34 35 36 37 38 39 | |
95 | 40 41 42 43 44 45 46 47 48 49)))) | |
96 | ((define-structure pred? | |
97 | name make make-constant (select1 ...) (set1 ...)) | |
98 | (begin (define-syntax pred? | |
99 | (syntax-rules () | |
100 | ((pred? v) | |
101 | (and (vector? v) (eq? (vector-ref v 0) 'name))))) | |
102 | (define-syntax make | |
103 | (syntax-rules () | |
104 | ((make select1 ...) | |
105 | (vector 'name select1 ...)))) | |
106 | (define-syntax make-constant | |
107 | (syntax-rules () | |
108 | ; The vectors that are passed to make-constant aren't quoted. | |
109 | ((make-constant . args) | |
110 | (constant-maker make . args)))) | |
111 | (define-selectors (select1 ...) | |
112 | (1 2 3 4 5 6 7 8 9 | |
113 | 10 11 12 13 14 15 16 17 18 19 | |
114 | 20 21 22 23 24 25 26 27 28 29 | |
115 | 30 31 32 33 34 35 36 37 38 39 | |
116 | 40 41 42 43 44 45 46 47 48 49)) | |
117 | (define-setters (set1 ...) | |
118 | (1 2 3 4 5 6 7 8 9 | |
119 | 10 11 12 13 14 15 16 17 18 19 | |
120 | 20 21 22 23 24 25 26 27 28 29 | |
121 | 30 31 32 33 34 35 36 37 38 39 | |
122 | 40 41 42 43 44 45 46 47 48 49)))))) | |
123 | (define-syntax constant-maker | |
124 | (syntax-rules () | |
125 | ; The quotation marks are added here. | |
126 | ((constant-maker make arg ...) | |
127 | (make 'arg ...)))) | |
128 | (define-syntax define-selectors | |
129 | (syntax-rules () | |
130 | ((define-selectors (select) (i i1 ...)) | |
131 | (define-syntax select | |
132 | (syntax-rules () | |
133 | ((select v) (vector-ref v i))))) | |
134 | ((define-selectors (select select1 ...) (i i1 ...)) | |
135 | (begin (define-syntax select | |
136 | (syntax-rules () | |
137 | ((select v) (vector-ref v i)))) | |
138 | (define-selectors (select1 ...) (i1 ...)))))) | |
139 | (define-syntax define-setters | |
140 | (syntax-rules () | |
141 | ((define-setters (set) (i i1 ...)) | |
142 | (define-syntax set | |
143 | (syntax-rules () | |
144 | ((set v x) (vector-set! v i x))))) | |
145 | ((define-setters (set set1 ...) (i i1 ...)) | |
146 | (begin (define-syntax set | |
147 | (syntax-rules () | |
148 | ((set v x) (vector-set! v i x)))) | |
149 | (define-setters (set1 ...) (i1 ...)))))) | |
150 | ||
151 | (define-structure #f pt | |
152 | make-pt make-constant-pt | |
153 | (pt-x pt-y pt-z) | |
154 | (pt-x-set! pt-y-set! pt-z-set!)) | |
155 | ||
156 | (define-structure #f tfo | |
157 | make-tfo make-constant-tfo | |
158 | (tfo-a tfo-b tfo-c tfo-d tfo-e tfo-f tfo-g tfo-h tfo-i tfo-tx tfo-ty tfo-tz) | |
159 | (tfo-a-set! tfo-b-set! tfo-c-set! tfo-d-set! tfo-e-set! tfo-f-set! | |
160 | tfo-g-set! tfo-h-set! tfo-i-set! tfo-tx-set! tfo-ty-set! tfo-tz-set!)) | |
161 | ||
162 | (define-structure nuc? nuc | |
163 | make-nuc make-constant-nuc | |
164 | (nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
165 | nuc-P-O3*-275-tfo ; defines the standard position for the connect function | |
166 | nuc-P-O3*-180-tfo | |
167 | nuc-P-O3*-60-tfo | |
168 | nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5* | |
169 | nuc-H5* nuc-H5** | |
170 | nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1* | |
171 | nuc-C2* nuc-H2** | |
172 | nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3* | |
173 | nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6) | |
174 | (nuc-dgf-base-tfo-set! | |
175 | nuc-P-O3*-275-tfo-set! | |
176 | nuc-P-O3*-180-tfo-set! | |
177 | nuc-P-O3*-60-tfo-set! | |
178 | nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set! | |
179 | nuc-H5*-set! nuc-H5**-set! | |
180 | nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set! | |
181 | nuc-C2*-set! nuc-H2**-set! | |
182 | nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set! | |
183 | nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set!)) | |
184 | ||
185 | (define-structure rA? rA | |
186 | make-rA make-constant-rA | |
187 | (nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
188 | nuc-P-O3*-275-tfo ; defines the standard position for the connect function | |
189 | nuc-P-O3*-180-tfo | |
190 | nuc-P-O3*-60-tfo | |
191 | nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5* | |
192 | nuc-H5* nuc-H5** | |
193 | nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1* | |
194 | nuc-C2* nuc-H2** | |
195 | nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3* | |
196 | nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6 | |
197 | rA-N6 rA-N7 rA-N9 rA-C8 | |
198 | rA-H2 rA-H61 rA-H62 rA-H8) | |
199 | (nuc-dgf-base-tfo-set! | |
200 | nuc-P-O3*-275-tfo-set! | |
201 | nuc-P-O3*-180-tfo-set! | |
202 | nuc-P-O3*-60-tfo-set! | |
203 | nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set! | |
204 | nuc-H5*-set! nuc-H5**-set! | |
205 | nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set! | |
206 | nuc-C2*-set! nuc-H2**-set! | |
207 | nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set! | |
208 | nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set! | |
209 | rA-N6-set! rA-N7-set! rA-N9-set! rA-C8-set! | |
210 | rA-H2-set! rA-H61-set! rA-H62-set! rA-H8-set!)) | |
211 | ||
212 | (define-structure rC? rC | |
213 | make-rC make-constant-rC | |
214 | (nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
215 | nuc-P-O3*-275-tfo ; defines the standard position for the connect function | |
216 | nuc-P-O3*-180-tfo | |
217 | nuc-P-O3*-60-tfo | |
218 | nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5* | |
219 | nuc-H5* nuc-H5** | |
220 | nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1* | |
221 | nuc-C2* nuc-H2** | |
222 | nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3* | |
223 | nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6 | |
224 | rC-N4 rC-O2 rC-H41 rC-H42 rC-H5 rC-H6) | |
225 | (nuc-dgf-base-tfo-set! | |
226 | nuc-P-O3*-275-tfo-set! | |
227 | nuc-P-O3*-180-tfo-set! | |
228 | nuc-P-O3*-60-tfo-set! | |
229 | nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set! | |
230 | nuc-H5*-set! nuc-H5**-set! | |
231 | nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set! | |
232 | nuc-C2*-set! nuc-H2**-set! | |
233 | nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set! | |
234 | nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set! | |
235 | rC-N4-set! rC-O2-set! rC-H41-set! rC-H42-set! rC-H5-set! rC-H6-set!)) | |
236 | ||
237 | (define-structure rG? rG | |
238 | make-rG make-constant-rG | |
239 | (nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
240 | nuc-P-O3*-275-tfo ; defines the standard position for the connect function | |
241 | nuc-P-O3*-180-tfo | |
242 | nuc-P-O3*-60-tfo | |
243 | nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5* | |
244 | nuc-H5* nuc-H5** | |
245 | nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1* | |
246 | nuc-C2* nuc-H2** | |
247 | nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3* | |
248 | nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6 | |
249 | rG-N2 rG-N7 rG-N9 rG-C8 rG-O6 | |
250 | rG-H1 rG-H21 rG-H22 rG-H8) | |
251 | (nuc-dgf-base-tfo-set! | |
252 | nuc-P-O3*-275-tfo-set! | |
253 | nuc-P-O3*-180-tfo-set! | |
254 | nuc-P-O3*-60-tfo-set! | |
255 | nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set! | |
256 | nuc-H5*-set! nuc-H5**-set! | |
257 | nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set! | |
258 | nuc-C2*-set! nuc-H2**-set! | |
259 | nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set! | |
260 | nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set! | |
261 | rG-N2-set! rG-N7-set! rG-N9-set! rG-C8-set! rG-O6-set! | |
262 | rG-H1-set! rG-H21-set! rG-H22-set! rG-H8-set!)) | |
263 | ||
264 | (define-structure rU? rU | |
265 | make-rU make-constant-rU | |
266 | (nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
267 | nuc-P-O3*-275-tfo ; defines the standard position for the connect function | |
268 | nuc-P-O3*-180-tfo | |
269 | nuc-P-O3*-60-tfo | |
270 | nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5* | |
271 | nuc-H5* nuc-H5** | |
272 | nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1* | |
273 | nuc-C2* nuc-H2** | |
274 | nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3* | |
275 | nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6 | |
276 | rU-O2 rU-O4 rU-H3 rU-H5 rU-H6) | |
277 | (nuc-dgf-base-tfo-set! | |
278 | nuc-P-O3*-275-tfo-set! | |
279 | nuc-P-O3*-180-tfo-set! | |
280 | nuc-P-O3*-60-tfo-set! | |
281 | nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set! | |
282 | nuc-H5*-set! nuc-H5**-set! | |
283 | nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set! | |
284 | nuc-C2*-set! nuc-H2**-set! | |
285 | nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set! | |
286 | nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set! | |
287 | rU-O2-set! rU-O4-set! rU-H3-set! rU-H5-set! rU-H6-set!)) | |
288 | ||
289 | (define-structure #f var | |
290 | make-var make-constant-var | |
291 | (var-id var-tfo var-nuc) | |
292 | (var-id-set! var-tfo-set! var-nuc-set!)) | |
293 | ||
294 | ; Comment out the next three syntax definitions if you want | |
295 | ; lazy computation. | |
296 | ||
297 | (define-syntax mk-var | |
298 | (syntax-rules () | |
299 | ((mk-var i tfo nuc) | |
300 | (make-var i tfo nuc)))) | |
301 | ||
302 | (define-syntax absolute-pos | |
303 | (syntax-rules () | |
304 | ((absolute-pos var p) | |
305 | (tfo-apply (var-tfo var) p)))) | |
306 | ||
307 | (define-syntax lazy-computation-of | |
308 | (syntax-rules () | |
309 | ((lazy-computation-of expr) | |
310 | expr))) | |
311 | ||
312 | ; Uncomment the next three syntax definitions if you want | |
313 | ; lazy computation. | |
314 | ||
315 | ; (define-syntax mk-var | |
316 | ; (syntax-rules () | |
317 | ; ((mk-var i tfo nuc) | |
318 | ; (make-var i tfo (make-relative-nuc tfo nuc))))) | |
319 | ; | |
320 | ; (define-syntax absolute-pos | |
321 | ; (syntax-rules () | |
322 | ; ((absolute-pos var p) | |
323 | ; (force p)))) | |
324 | ; | |
325 | ; (define-syntax lazy-computation-of | |
326 | ; (syntax-rules () | |
327 | ; ((lazy-computation-of expr) | |
328 | ; (delay expr)))) | |
329 | ||
330 | (define-syntax atom-pos | |
331 | (syntax-rules () | |
332 | ((atom-pos atom var) | |
333 | (let ((v var)) | |
334 | (absolute-pos v (atom (var-nuc v))))))) | |
335 | ||
336 | ) | |
337 | ||
338 | ; -- SYSTEM DEPENDENT CODE ---------------------------------------------------- | |
339 | ||
340 | ; The code in this section is not portable. It must be adapted to | |
341 | ; the Scheme system you are using. | |
342 | ||
343 | ; ********** GAMBIT 2.2 | |
344 | ||
345 | '; Add a single-quote at the start of this line if you are NOT using Gambit | |
346 | (begin | |
347 | ||
348 | (declare ; Compiler declarations for fast code: | |
349 | (multilisp) ; - Enable the FUTURE special-form | |
350 | (block) ; - Assume this file contains the entire program | |
351 | (standard-bindings) ; - Assume standard bindings (this permits open-coding) | |
352 | (extended-bindings) ; - Same for extensions (such as "##flonum.+") | |
353 | (fixnum) ; - Use fixnum arithmetic by default | |
354 | (not safe) ; - Remove all runtime type checks | |
355 | ) | |
356 | ||
357 | (define-macro (def-macro form . body) | |
358 | `(DEFINE-MACRO ,form (LET () ,@body))) | |
359 | ||
360 | (def-macro (FLOAT+ x . l) `(,(string->symbol "##flonum.+") ,x ,@l)) | |
361 | (def-macro (FLOAT- x . l) `(,(string->symbol "##flonum.-") ,x ,@l)) | |
362 | (def-macro (FLOAT* x . l) `(,(string->symbol "##flonum.*") ,x ,@l)) | |
363 | (def-macro (FLOAT/ x . l) `(,(string->symbol "##flonum./") ,x ,@l)) | |
364 | (def-macro (FLOAT= x y) `(,(string->symbol "##flonum.=") ,x ,y)) | |
365 | (def-macro (FLOAT< x y) `(,(string->symbol "##flonum.<") ,x ,y)) | |
366 | (def-macro (FLOAT<= x y) `(not (,(string->symbol "##flonum.<") ,y ,x))) | |
367 | (def-macro (FLOAT> x y) `(,(string->symbol "##flonum.<") ,y ,x)) | |
368 | (def-macro (FLOAT>= x y) `(not (,(string->symbol "##flonum.<") ,x ,y))) | |
369 | (def-macro (FLOATsin x) `(,(string->symbol "##flonum.sin") ,x)) | |
370 | (def-macro (FLOATcos x) `(,(string->symbol "##flonum.cos") ,x)) | |
371 | (def-macro (FLOATatan x) `(,(string->symbol "##flonum.atan") ,x)) | |
372 | (def-macro (FLOATsqrt x) `(,(string->symbol "##flonum.sqrt") ,x)) | |
373 | ) | |
374 | ||
375 | ; ********** MIT-SCHEME | |
376 | ||
377 | '; Remove the single-quote from this line if you are using MIT-Scheme | |
378 | (begin | |
379 | ||
380 | (declare (usual-integrations)) | |
381 | ||
382 | (define-macro (def-macro form . body) | |
383 | `(DEFINE-MACRO ,form (LET () ,@body))) | |
384 | ||
385 | (def-macro (nary-function op1 op2 args) | |
386 | (if (null? (cdr args)) | |
387 | `(,op1 ,@args) | |
388 | (let loop ((args args)) | |
389 | (if (null? (cdr args)) | |
390 | (car args) | |
391 | (loop (cons (list op2 (car args) (cadr args)) (cddr args))))))) | |
392 | ||
393 | (def-macro (FLOAT+ x . l) `(nary-function begin flo:+ ,(cons x l))) | |
394 | (def-macro (FLOAT- x . l) `(nary-function flo:negate flo:- ,(cons x l))) | |
395 | (def-macro (FLOAT* x . l) `(nary-function begin flo:* ,(cons x l))) | |
396 | (def-macro (FLOAT/ x . l) `(nary-function error flo:/ ,(cons x l))) | |
397 | (def-macro (FLOAT= x y) `(flo:= ,x ,y)) | |
398 | (def-macro (FLOAT< x y) `(flo:< ,x ,y)) | |
399 | (def-macro (FLOAT<= x y) `(not (flo:< ,y ,x))) | |
400 | (def-macro (FLOAT> x y) `(flo:< ,y ,x)) | |
401 | (def-macro (FLOAT>= x y) `(not (flo:< ,x ,y))) | |
402 | (def-macro (FLOATsin x) `(flo:sin ,x)) | |
403 | (def-macro (FLOATcos x) `(flo:cos ,x)) | |
404 | (def-macro (FLOATatan x) `(flo:atan ,x)) | |
405 | (def-macro (FLOATsqrt x) `(flo:sqrt ,x)) | |
406 | ||
407 | (def-macro (FUTURE x) x) | |
408 | (def-macro (TOUCH x) x) | |
409 | ) | |
410 | ||
411 | ; ********** SCM | |
412 | ||
413 | '; Remove the single-quote from this line if you are using SCM | |
414 | (begin | |
415 | ||
416 | (defmacro def-macro (form . body) | |
417 | `(DEFMACRO ,(car form) ,(cdr form) (LET () ,@body))) | |
418 | ||
419 | (def-macro (FLOAT+ x . l) `(+ ,x ,@l)) | |
420 | (def-macro (FLOAT- x . l) `(- ,x ,@l)) | |
421 | (def-macro (FLOAT* x . l) `(* ,x ,@l)) | |
422 | (def-macro (FLOAT/ x . l) `(/ ,x ,@l)) | |
423 | (def-macro (FLOAT= x y) `(= ,x ,y)) | |
424 | (def-macro (FLOAT< x y) `(< ,x ,y)) | |
425 | (def-macro (FLOAT<= x y) `(not (< ,y ,x))) | |
426 | (def-macro (FLOAT> x y) `(< ,y ,x)) | |
427 | (def-macro (FLOAT>= x y) `(not (< ,x ,y))) | |
428 | (def-macro (FLOATsin x) `(sin ,x)) | |
429 | (def-macro (FLOATcos x) `(cos ,x)) | |
430 | (def-macro (FLOATatan x) `(atan ,x)) | |
431 | (def-macro (FLOATsqrt x) `(sqrt ,x)) | |
432 | ||
433 | (def-macro (FUTURE x) x) | |
434 | (def-macro (TOUCH x) x) | |
435 | ) | |
436 | ||
437 | ; -- STRUCTURE DEFINITION MACRO ----------------------------------------------- | |
438 | ||
439 | ; The macro "def-struct" provides a simple mechanism to define record | |
440 | ; structures out of vectors. The first argument to "def-struct" is a boolean | |
441 | ; indicating whether the vector should be tagged (to allow the type of the | |
442 | ; structure to be tested). The second argument is the name of the structure. | |
443 | ; The remaining arguments are the names of the structure's fields. A call | |
444 | ; to "def-struct" defines macros to | |
445 | ; | |
446 | ; 1) construct a record object of this type | |
447 | ; 2) fetch and store each field | |
448 | ; 3) test a record to see if it is of this type (only if tags are used) | |
449 | ; 4) define subclasses of this record with additional fields | |
450 | ; | |
451 | ; The call "(def-struct #t foo a b c)" will define the following macros: | |
452 | ; | |
453 | ; (make-foo x y) -- make a record | |
454 | ; (make-constant-foo x y) -- make a record (args must be constants) | |
455 | ; (foo? x) -- test a record | |
456 | ; (foo-a x) -- get field "a" | |
457 | ; (foo-b x) -- get field "b" | |
458 | ; (foo-a-set! x y) -- mutate field "a" | |
459 | ; (foo-b-set! x y) -- mutate field "b" | |
460 | ; (def-foo tag? name fields...) -- define subclass of "foo" | |
461 | ||
462 | (def-macro (def-struct tag? name . fields) | |
463 | `(DEF-SUBSTRUCT () () 0 ,tag? ,name ,@fields)) | |
464 | ||
465 | (def-macro (def-substruct sup-fields sup-tags sup-length tag? name . fields) | |
466 | ||
467 | (define (err) | |
468 | (error "Ill-formed `def-substruct'") #f) | |
469 | ||
470 | (define (sym . strings) | |
471 | (string->symbol (apply string-append strings))) | |
472 | ||
473 | (if (symbol? name) | |
474 | (let* ((name-str (symbol->string name)) | |
475 | (tag (sym "." name-str ".")) | |
476 | (all-tags (append sup-tags | |
477 | (if tag? | |
478 | (list (cons tag sup-length)) | |
479 | '())))) | |
480 | (let loop ((l1 fields) | |
481 | (l2 '()) | |
482 | (l3 '()) | |
483 | (i (+ sup-length (if tag? 1 0)))) | |
484 | (if (pair? l1) | |
485 | (let ((rest (cdr l1)) (field (car l1))) | |
486 | (if (symbol? field) | |
487 | (let* ((field-str (symbol->string field)) | |
488 | (field-ref (sym name-str "-" field-str)) | |
489 | (field-set! (sym name-str "-" field-str "-set!"))) | |
490 | (loop rest | |
491 | (cons `(DEF-MACRO (,field-set! X Y) | |
492 | `(VECTOR-SET! ,X ,,i ,Y)) | |
493 | (cons `(DEF-MACRO (,field-ref X) | |
494 | `(VECTOR-REF ,X ,,i)) | |
495 | l2)) | |
496 | (cons (cons field i) l3) | |
497 | (+ i 1))) | |
498 | (err))) | |
499 | (let ((all-fields (append sup-fields (reverse l3)))) | |
500 | `(BEGIN | |
501 | ,@l2 | |
502 | (DEFINE ,(sym "fields-of-" name-str) | |
503 | ',all-fields) | |
504 | (DEF-MACRO (,(sym "def-" name-str) TAG? NAME . FIELDS) | |
505 | `(DEF-SUBSTRUCT ,',all-fields ,',all-tags ,',i | |
506 | ,TAG? ,NAME ,@FIELDS)) | |
507 | (DEF-MACRO (,(sym "make-constant-" name-str) . REST) | |
508 | (DEFINE (ADD-TAGS I TAGS LST) | |
509 | (COND ((NULL? TAGS) | |
510 | LST) | |
511 | ((= I (CDAR TAGS)) | |
512 | (CONS (CAAR TAGS) | |
513 | (ADD-TAGS (+ I 1) (CDR TAGS) LST))) | |
514 | (ELSE | |
515 | (CONS (CAR LST) | |
516 | (ADD-TAGS (+ I 1) TAGS (CDR LST)))))) | |
517 | `'#(,@(ADD-TAGS 0 ',all-tags REST))) | |
518 | (DEF-MACRO (,(sym "make-" name-str) . REST) | |
519 | (DEFINE (ADD-TAGS I TAGS LST) | |
520 | (COND ((NULL? TAGS) | |
521 | LST) | |
522 | ((= I (CDAR TAGS)) | |
523 | (CONS `',(CAAR TAGS) | |
524 | (ADD-TAGS (+ I 1) (CDR TAGS) LST))) | |
525 | (ELSE | |
526 | (CONS (CAR LST) | |
527 | (ADD-TAGS (+ I 1) TAGS (CDR LST)))))) | |
528 | `(VECTOR ,@(ADD-TAGS 0 ',all-tags REST))) | |
529 | ,@(if tag? | |
530 | `((DEF-MACRO (,(sym name-str "?") X) | |
531 | `(EQ? (VECTOR-REF ,X ,,sup-length) ',',tag))) | |
532 | '()) | |
533 | ',name))))) | |
534 | (err))) | |
535 | ||
536 | ; -- MATH UTILITIES ----------------------------------------------------------- | |
537 | ||
538 | (define constant-pi 3.14159265358979323846) | |
539 | (define constant-minus-pi -3.14159265358979323846) | |
540 | (define constant-pi/2 1.57079632679489661923) | |
541 | (define constant-minus-pi/2 -1.57079632679489661923) | |
542 | ||
543 | (define (math-atan2 y x) | |
544 | (cond ((FLOAT> x 0.0) | |
545 | (FLOATatan (FLOAT/ y x))) | |
546 | ((FLOAT< y 0.0) | |
547 | (if (FLOAT= x 0.0) | |
548 | constant-minus-pi/2 | |
549 | (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi))) | |
550 | (else | |
551 | (if (FLOAT= x 0.0) | |
552 | constant-pi/2 | |
553 | (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi))))) | |
554 | ||
555 | ; -- POINTS ------------------------------------------------------------------- | |
556 | ||
557 | (def-struct #f pt x y z) | |
558 | ||
559 | (define (pt-sub p1 p2) | |
560 | (make-pt (FLOAT- (pt-x p1) (pt-x p2)) | |
561 | (FLOAT- (pt-y p1) (pt-y p2)) | |
562 | (FLOAT- (pt-z p1) (pt-z p2)))) | |
563 | ||
564 | (define (pt-dist p1 p2) | |
565 | (let ((dx (FLOAT- (pt-x p1) (pt-x p2))) | |
566 | (dy (FLOAT- (pt-y p1) (pt-y p2))) | |
567 | (dz (FLOAT- (pt-z p1) (pt-z p2)))) | |
568 | (FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz))))) | |
569 | ||
570 | (define (pt-phi p) | |
571 | (let* ((x (pt-x p)) | |
572 | (y (pt-y p)) | |
573 | (z (pt-z p)) | |
574 | (b (math-atan2 x z))) | |
575 | (math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y))) | |
576 | ||
577 | (define (pt-theta p) | |
578 | (math-atan2 (pt-x p) (pt-z p))) | |
579 | ||
580 | ; -- COORDINATE TRANSFORMATIONS ----------------------------------------------- | |
581 | ||
582 | ; The notation for the transformations follows "Paul, R.P. (1981) Robot | |
583 | ; Manipulators. MIT Press." with the exception that our transformation | |
584 | ; matrices don't have the perspective terms and are the transpose of | |
585 | ; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to | |
586 | ; Solid Modeling, Computer Science Press" Appendix A. | |
587 | ; | |
588 | ; The components of a transformation matrix are named like this: | |
589 | ; | |
590 | ; a b c | |
591 | ; d e f | |
592 | ; g h i | |
593 | ; tx ty tz | |
594 | ; | |
595 | ; The components tx, ty, and tz are the translation vector. | |
596 | ||
597 | (def-struct #f tfo a b c d e f g h i tx ty tz) | |
598 | ||
599 | (define tfo-id ; the identity transformation matrix | |
600 | '#(1.0 0.0 0.0 | |
601 | 0.0 1.0 0.0 | |
602 | 0.0 0.0 1.0 | |
603 | 0.0 0.0 0.0)) | |
604 | ||
605 | ; The function "tfo-apply" multiplies a transformation matrix, tfo, by a | |
606 | ; point vector, p. The result is a new point. | |
607 | ||
608 | (define (tfo-apply tfo p) | |
609 | (let ((x (pt-x p)) | |
610 | (y (pt-y p)) | |
611 | (z (pt-z p))) | |
612 | (make-pt | |
613 | (FLOAT+ (FLOAT* x (tfo-a tfo)) | |
614 | (FLOAT* y (tfo-d tfo)) | |
615 | (FLOAT* z (tfo-g tfo)) | |
616 | (tfo-tx tfo)) | |
617 | (FLOAT+ (FLOAT* x (tfo-b tfo)) | |
618 | (FLOAT* y (tfo-e tfo)) | |
619 | (FLOAT* z (tfo-h tfo)) | |
620 | (tfo-ty tfo)) | |
621 | (FLOAT+ (FLOAT* x (tfo-c tfo)) | |
622 | (FLOAT* y (tfo-f tfo)) | |
623 | (FLOAT* z (tfo-i tfo)) | |
624 | (tfo-tz tfo))))) | |
625 | ||
626 | ; The function "tfo-combine" multiplies two transformation matrices A and B. | |
627 | ; The result is a new matrix which cumulates the transformations described | |
628 | ; by A and B. | |
629 | ||
630 | (define (tfo-combine A B) | |
631 | (make-tfo | |
632 | (FLOAT+ (FLOAT* (tfo-a A) (tfo-a B)) | |
633 | (FLOAT* (tfo-b A) (tfo-d B)) | |
634 | (FLOAT* (tfo-c A) (tfo-g B))) | |
635 | (FLOAT+ (FLOAT* (tfo-a A) (tfo-b B)) | |
636 | (FLOAT* (tfo-b A) (tfo-e B)) | |
637 | (FLOAT* (tfo-c A) (tfo-h B))) | |
638 | (FLOAT+ (FLOAT* (tfo-a A) (tfo-c B)) | |
639 | (FLOAT* (tfo-b A) (tfo-f B)) | |
640 | (FLOAT* (tfo-c A) (tfo-i B))) | |
641 | (FLOAT+ (FLOAT* (tfo-d A) (tfo-a B)) | |
642 | (FLOAT* (tfo-e A) (tfo-d B)) | |
643 | (FLOAT* (tfo-f A) (tfo-g B))) | |
644 | (FLOAT+ (FLOAT* (tfo-d A) (tfo-b B)) | |
645 | (FLOAT* (tfo-e A) (tfo-e B)) | |
646 | (FLOAT* (tfo-f A) (tfo-h B))) | |
647 | (FLOAT+ (FLOAT* (tfo-d A) (tfo-c B)) | |
648 | (FLOAT* (tfo-e A) (tfo-f B)) | |
649 | (FLOAT* (tfo-f A) (tfo-i B))) | |
650 | (FLOAT+ (FLOAT* (tfo-g A) (tfo-a B)) | |
651 | (FLOAT* (tfo-h A) (tfo-d B)) | |
652 | (FLOAT* (tfo-i A) (tfo-g B))) | |
653 | (FLOAT+ (FLOAT* (tfo-g A) (tfo-b B)) | |
654 | (FLOAT* (tfo-h A) (tfo-e B)) | |
655 | (FLOAT* (tfo-i A) (tfo-h B))) | |
656 | (FLOAT+ (FLOAT* (tfo-g A) (tfo-c B)) | |
657 | (FLOAT* (tfo-h A) (tfo-f B)) | |
658 | (FLOAT* (tfo-i A) (tfo-i B))) | |
659 | (FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B)) | |
660 | (FLOAT* (tfo-ty A) (tfo-d B)) | |
661 | (FLOAT* (tfo-tz A) (tfo-g B)) | |
662 | (tfo-tx B)) | |
663 | (FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B)) | |
664 | (FLOAT* (tfo-ty A) (tfo-e B)) | |
665 | (FLOAT* (tfo-tz A) (tfo-h B)) | |
666 | (tfo-ty B)) | |
667 | (FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B)) | |
668 | (FLOAT* (tfo-ty A) (tfo-f B)) | |
669 | (FLOAT* (tfo-tz A) (tfo-i B)) | |
670 | (tfo-tz B)))) | |
671 | ||
672 | ; The function "tfo-inv-ortho" computes the inverse of a homogeneous | |
673 | ; transformation matrix. | |
674 | ||
675 | (define (tfo-inv-ortho tfo) | |
676 | (let* ((tx (tfo-tx tfo)) | |
677 | (ty (tfo-ty tfo)) | |
678 | (tz (tfo-tz tfo))) | |
679 | (make-tfo | |
680 | (tfo-a tfo) (tfo-d tfo) (tfo-g tfo) | |
681 | (tfo-b tfo) (tfo-e tfo) (tfo-h tfo) | |
682 | (tfo-c tfo) (tfo-f tfo) (tfo-i tfo) | |
683 | (FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx) | |
684 | (FLOAT* (tfo-b tfo) ty) | |
685 | (FLOAT* (tfo-c tfo) tz))) | |
686 | (FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx) | |
687 | (FLOAT* (tfo-e tfo) ty) | |
688 | (FLOAT* (tfo-f tfo) tz))) | |
689 | (FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx) | |
690 | (FLOAT* (tfo-h tfo) ty) | |
691 | (FLOAT* (tfo-i tfo) tz)))))) | |
692 | ||
693 | ; Given three points p1, p2, and p3, the function "tfo-align" computes | |
694 | ; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets | |
695 | ; mapped to the Y axis and p3 gets mapped to the YZ plane. | |
696 | ||
697 | (define (tfo-align p1 p2 p3) | |
698 | (let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1)) | |
699 | (x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3)) | |
700 | (x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1)) | |
701 | (rotpY (pt-sub p2 p1)) | |
702 | (Phi (pt-phi rotpY)) | |
703 | (Theta (pt-theta rotpY)) | |
704 | (sinP (FLOATsin Phi)) | |
705 | (sinT (FLOATsin Theta)) | |
706 | (cosP (FLOATcos Phi)) | |
707 | (cosT (FLOATcos Theta)) | |
708 | (sinPsinT (FLOAT* sinP sinT)) | |
709 | (sinPcosT (FLOAT* sinP cosT)) | |
710 | (cosPsinT (FLOAT* cosP sinT)) | |
711 | (cosPcosT (FLOAT* cosP cosT)) | |
712 | (rotpZ | |
713 | (make-pt | |
714 | (FLOAT- (FLOAT* cosT x31) | |
715 | (FLOAT* sinT z31)) | |
716 | (FLOAT+ (FLOAT* sinPsinT x31) | |
717 | (FLOAT* cosP y31) | |
718 | (FLOAT* sinPcosT z31)) | |
719 | (FLOAT+ (FLOAT* cosPsinT x31) | |
720 | (FLOAT- (FLOAT* sinP y31)) | |
721 | (FLOAT* cosPcosT z31)))) | |
722 | (Rho (pt-theta rotpZ)) | |
723 | (cosR (FLOATcos Rho)) | |
724 | (sinR (FLOATsin Rho)) | |
725 | (x (FLOAT+ (FLOAT- (FLOAT* x1 cosT)) | |
726 | (FLOAT* z1 sinT))) | |
727 | (y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT)) | |
728 | (FLOAT* y1 cosP)) | |
729 | (FLOAT* z1 sinPcosT))) | |
730 | (z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT)) | |
731 | (FLOAT* y1 sinP)) | |
732 | (FLOAT* z1 cosPcosT)))) | |
733 | (make-tfo | |
734 | (FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR)) | |
735 | sinPsinT | |
736 | (FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR)) | |
737 | (FLOAT* sinP sinR) | |
738 | cosP | |
739 | (FLOAT- (FLOAT* sinP cosR)) | |
740 | (FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR)) | |
741 | sinPcosT | |
742 | (FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR)) | |
743 | (FLOAT- (FLOAT* x cosR) (FLOAT* z sinR)) | |
744 | y | |
745 | (FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR))))) | |
746 | ||
747 | ; -- NUCLEIC ACID CONFORMATIONS DATA BASE ------------------------------------- | |
748 | ||
749 | ; Numbering of atoms follows the paper: | |
750 | ; | |
751 | ; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) | |
752 | ; (1983) Abbreviations and Symbols for the Description of | |
753 | ; Conformations of Polynucleotide Chains. Eur. J. Biochem 131, | |
754 | ; 9-15. | |
755 | ; | |
756 | ; In the atom names, we have used "*" instead of "'". | |
757 | ||
758 | ; Define part common to all 4 nucleotide types. | |
759 | ||
760 | (def-struct #f nuc | |
761 | dgf-base-tfo ; defines the standard position for wc and wc-dumas | |
762 | P-O3*-275-tfo ; defines the standard position for the connect function | |
763 | P-O3*-180-tfo | |
764 | P-O3*-60-tfo | |
765 | P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* H2** O2* H2* C3* | |
766 | H3* O3* N1 N3 C2 C4 C5 C6) | |
767 | ||
768 | ; Define remaining atoms for each nucleotide type. | |
769 | ||
770 | (def-nuc #t rA N6 N7 N9 C8 H2 H61 H62 H8) | |
771 | (def-nuc #t rC N4 O2 H41 H42 H5 H6) | |
772 | (def-nuc #t rG N2 N7 N9 C8 O6 H1 H21 H22 H8) | |
773 | (def-nuc #t rU O2 O4 H3 H5 H6) | |
774 | ||
775 | ; Database of nucleotide conformations: | |
776 | ||
777 | (define rA | |
778 | (make-constant-rA | |
779 | #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo | |
780 | 0.2679 -0.5509 -0.7904 | |
781 | 0.9634 0.1517 0.2209 | |
782 | 0.0073 8.4030 0.6232) | |
783 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
784 | -0.0433 -0.4257 0.9038 | |
785 | -0.5788 0.7480 0.3246 | |
786 | 1.5227 6.9114 -7.0765) | |
787 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
788 | 0.4552 0.6637 0.5935 | |
789 | -0.8042 0.0203 0.5941 | |
790 | -6.9472 -4.1186 -5.9108) | |
791 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
792 | -0.8247 0.5587 -0.0878 | |
793 | 0.0426 0.2162 0.9754 | |
794 | 6.2694 -7.0540 3.3316) | |
795 | #( 2.8930 8.5380 -3.3280) ; P | |
796 | #( 1.6980 7.6960 -3.5570) ; O1P | |
797 | #( 3.2260 9.5010 -4.4020) ; O2P | |
798 | #( 4.1590 7.6040 -3.0340) ; O5* | |
799 | #( 5.4550 8.2120 -2.8810) ; C5* | |
800 | #( 5.4546 8.8508 -1.9978) ; H5* | |
801 | #( 5.7588 8.6625 -3.8259) ; H5** | |
802 | #( 6.4970 7.1480 -2.5980) ; C4* | |
803 | #( 7.4896 7.5919 -2.5214) ; H4* | |
804 | #( 6.1630 6.4860 -1.3440) ; O4* | |
805 | #( 6.5400 5.1200 -1.4190) ; C1* | |
806 | #( 7.2763 4.9681 -0.6297) ; H1* | |
807 | #( 7.1940 4.8830 -2.7770) ; C2* | |
808 | #( 6.8667 3.9183 -3.1647) ; H2** | |
809 | #( 8.5860 5.0910 -2.6140) ; O2* | |
810 | #( 8.9510 4.7626 -1.7890) ; H2* | |
811 | #( 6.5720 6.0040 -3.6090) ; C3* | |
812 | #( 5.5636 5.7066 -3.8966) ; H3* | |
813 | #( 7.3801 6.3562 -4.7350) ; O3* | |
814 | #( 4.7150 0.4910 -0.1360) ; N1 | |
815 | #( 6.3490 2.1730 -0.6020) ; N3 | |
816 | #( 5.9530 0.9650 -0.2670) ; C2 | |
817 | #( 5.2900 2.9790 -0.8260) ; C4 | |
818 | #( 3.9720 2.6390 -0.7330) ; C5 | |
819 | #( 3.6770 1.3160 -0.3660) ; C6 | |
820 | #( 2.4280 0.8450 -0.2360) ; N6 | |
821 | #( 3.1660 3.7290 -1.0360) ; N7 | |
822 | #( 5.3170 4.2990 -1.1930) ; N9 | |
823 | #( 4.0100 4.6780 -1.2990) ; C8 | |
824 | #( 6.6890 0.1903 -0.0518) ; H2 | |
825 | #( 1.6470 1.4460 -0.4040) ; H61 | |
826 | #( 2.2780 -0.1080 -0.0280) ; H62 | |
827 | #( 3.4421 5.5744 -1.5482) ; H8 | |
828 | )) | |
829 | ||
830 | (define rA01 | |
831 | (make-constant-rA | |
832 | #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo | |
833 | 0.2617 -0.5567 -0.7884 | |
834 | 0.9651 0.1473 0.2164 | |
835 | 0.0359 8.3929 0.5532) | |
836 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
837 | -0.0433 -0.4257 0.9038 | |
838 | -0.5788 0.7480 0.3246 | |
839 | 1.5227 6.9114 -7.0765) | |
840 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
841 | 0.4552 0.6637 0.5935 | |
842 | -0.8042 0.0203 0.5941 | |
843 | -6.9472 -4.1186 -5.9108) | |
844 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
845 | -0.8247 0.5587 -0.0878 | |
846 | 0.0426 0.2162 0.9754 | |
847 | 6.2694 -7.0540 3.3316) | |
848 | #( 2.8930 8.5380 -3.3280) ; P | |
849 | #( 1.6980 7.6960 -3.5570) ; O1P | |
850 | #( 3.2260 9.5010 -4.4020) ; O2P | |
851 | #( 4.1590 7.6040 -3.0340) ; O5* | |
852 | #( 5.4352 8.2183 -2.7757) ; C5* | |
853 | #( 5.3830 8.7883 -1.8481) ; H5* | |
854 | #( 5.7729 8.7436 -3.6691) ; H5** | |
855 | #( 6.4830 7.1518 -2.5252) ; C4* | |
856 | #( 7.4749 7.5972 -2.4482) ; H4* | |
857 | #( 6.1626 6.4620 -1.2827) ; O4* | |
858 | #( 6.5431 5.0992 -1.3905) ; C1* | |
859 | #( 7.2871 4.9328 -0.6114) ; H1* | |
860 | #( 7.1852 4.8935 -2.7592) ; C2* | |
861 | #( 6.8573 3.9363 -3.1645) ; H2** | |
862 | #( 8.5780 5.1025 -2.6046) ; O2* | |
863 | #( 8.9516 4.7577 -1.7902) ; H2* | |
864 | #( 6.5522 6.0300 -3.5612) ; C3* | |
865 | #( 5.5420 5.7356 -3.8459) ; H3* | |
866 | #( 7.3487 6.4089 -4.6867) ; O3* | |
867 | #( 4.7442 0.4514 -0.1390) ; N1 | |
868 | #( 6.3687 2.1459 -0.5926) ; N3 | |
869 | #( 5.9795 0.9335 -0.2657) ; C2 | |
870 | #( 5.3052 2.9471 -0.8125) ; C4 | |
871 | #( 3.9891 2.5987 -0.7230) ; C5 | |
872 | #( 3.7016 1.2717 -0.3647) ; C6 | |
873 | #( 2.4553 0.7925 -0.2390) ; N6 | |
874 | #( 3.1770 3.6859 -1.0198) ; N7 | |
875 | #( 5.3247 4.2695 -1.1710) ; N9 | |
876 | #( 4.0156 4.6415 -1.2759) ; C8 | |
877 | #( 6.7198 0.1618 -0.0547) ; H2 | |
878 | #( 1.6709 1.3900 -0.4039) ; H61 | |
879 | #( 2.3107 -0.1627 -0.0373) ; H62 | |
880 | #( 3.4426 5.5361 -1.5199) ; H8 | |
881 | )) | |
882 | ||
883 | (define rA02 | |
884 | (make-constant-rA | |
885 | #( 0.5566 0.0449 0.8296 ; dgf-base-tfo | |
886 | 0.5125 0.7673 -0.3854 | |
887 | -0.6538 0.6397 0.4041 | |
888 | -9.1161 -3.7679 -2.9968) | |
889 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
890 | -0.0433 -0.4257 0.9038 | |
891 | -0.5788 0.7480 0.3246 | |
892 | 1.5227 6.9114 -7.0765) | |
893 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
894 | 0.4552 0.6637 0.5935 | |
895 | -0.8042 0.0203 0.5941 | |
896 | -6.9472 -4.1186 -5.9108) | |
897 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
898 | -0.8247 0.5587 -0.0878 | |
899 | 0.0426 0.2162 0.9754 | |
900 | 6.2694 -7.0540 3.3316) | |
901 | #( 2.8930 8.5380 -3.3280) ; P | |
902 | #( 1.6980 7.6960 -3.5570) ; O1P | |
903 | #( 3.2260 9.5010 -4.4020) ; O2P | |
904 | #( 4.1590 7.6040 -3.0340) ; O5* | |
905 | #( 4.5778 6.6594 -4.0364) ; C5* | |
906 | #( 4.9220 7.1963 -4.9204) ; H5* | |
907 | #( 3.7996 5.9091 -4.1764) ; H5** | |
908 | #( 5.7873 5.8869 -3.5482) ; C4* | |
909 | #( 6.0405 5.0875 -4.2446) ; H4* | |
910 | #( 6.9135 6.8036 -3.4310) ; O4* | |
911 | #( 7.7293 6.4084 -2.3392) ; C1* | |
912 | #( 8.7078 6.1815 -2.7624) ; H1* | |
913 | #( 7.1305 5.1418 -1.7347) ; C2* | |
914 | #( 7.2040 5.1982 -0.6486) ; H2** | |
915 | #( 7.7417 4.0392 -2.3813) ; O2* | |
916 | #( 8.6785 4.1443 -2.5630) ; H2* | |
917 | #( 5.6666 5.2728 -2.1536) ; C3* | |
918 | #( 5.1747 5.9805 -1.4863) ; H3* | |
919 | #( 4.9997 4.0086 -2.1973) ; O3* | |
920 | #( 10.3245 8.5459 1.5467) ; N1 | |
921 | #( 9.8051 6.9432 -0.1497) ; N3 | |
922 | #( 10.5175 7.4328 0.8408) ; C2 | |
923 | #( 8.7523 7.7422 -0.4228) ; C4 | |
924 | #( 8.4257 8.9060 0.2099) ; C5 | |
925 | #( 9.2665 9.3242 1.2540) ; C6 | |
926 | #( 9.0664 10.4462 1.9610) ; N6 | |
927 | #( 7.2750 9.4537 -0.3428) ; N7 | |
928 | #( 7.7962 7.5519 -1.3859) ; N9 | |
929 | #( 6.9479 8.6157 -1.2771) ; C8 | |
930 | #( 11.4063 6.9047 1.1859) ; H2 | |
931 | #( 8.2845 11.0341 1.7552) ; H61 | |
932 | #( 9.6584 10.6647 2.7198) ; H62 | |
933 | #( 6.0430 8.9853 -1.7594) ; H8 | |
934 | )) | |
935 | ||
936 | (define rA03 | |
937 | (make-constant-rA | |
938 | #( -0.5021 0.0731 0.8617 ; dgf-base-tfo | |
939 | -0.8112 0.3054 -0.4986 | |
940 | -0.2996 -0.9494 -0.0940 | |
941 | 6.4273 -5.1944 -3.7807) | |
942 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
943 | -0.0433 -0.4257 0.9038 | |
944 | -0.5788 0.7480 0.3246 | |
945 | 1.5227 6.9114 -7.0765) | |
946 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
947 | 0.4552 0.6637 0.5935 | |
948 | -0.8042 0.0203 0.5941 | |
949 | -6.9472 -4.1186 -5.9108) | |
950 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
951 | -0.8247 0.5587 -0.0878 | |
952 | 0.0426 0.2162 0.9754 | |
953 | 6.2694 -7.0540 3.3316) | |
954 | #( 2.8930 8.5380 -3.3280) ; P | |
955 | #( 1.6980 7.6960 -3.5570) ; O1P | |
956 | #( 3.2260 9.5010 -4.4020) ; O2P | |
957 | #( 4.1590 7.6040 -3.0340) ; O5* | |
958 | #( 4.1214 6.7116 -1.9049) ; C5* | |
959 | #( 3.3465 5.9610 -2.0607) ; H5* | |
960 | #( 4.0789 7.2928 -0.9837) ; H5** | |
961 | #( 5.4170 5.9293 -1.8186) ; C4* | |
962 | #( 5.4506 5.3400 -0.9023) ; H4* | |
963 | #( 5.5067 5.0417 -2.9703) ; O4* | |
964 | #( 6.8650 4.9152 -3.3612) ; C1* | |
965 | #( 7.1090 3.8577 -3.2603) ; H1* | |
966 | #( 7.7152 5.7282 -2.3894) ; C2* | |
967 | #( 8.5029 6.2356 -2.9463) ; H2** | |
968 | #( 8.1036 4.8568 -1.3419) ; O2* | |
969 | #( 8.3270 3.9651 -1.6184) ; H2* | |
970 | #( 6.7003 6.7565 -1.8911) ; C3* | |
971 | #( 6.5898 7.5329 -2.6482) ; H3* | |
972 | #( 7.0505 7.2878 -0.6105) ; O3* | |
973 | #( 9.6740 4.7656 -7.6614) ; N1 | |
974 | #( 9.0739 4.3013 -5.3941) ; N3 | |
975 | #( 9.8416 4.2192 -6.4581) ; C2 | |
976 | #( 7.9885 5.0632 -5.6446) ; C4 | |
977 | #( 7.6822 5.6856 -6.8194) ; C5 | |
978 | #( 8.5831 5.5215 -7.8840) ; C6 | |
979 | #( 8.4084 6.0747 -9.0933) ; N6 | |
980 | #( 6.4857 6.3816 -6.7035) ; N7 | |
981 | #( 6.9740 5.3703 -4.7760) ; N9 | |
982 | #( 6.1133 6.1613 -5.4808) ; C8 | |
983 | #( 10.7627 3.6375 -6.4220) ; H2 | |
984 | #( 7.6031 6.6390 -9.2733) ; H61 | |
985 | #( 9.1004 5.9708 -9.7893) ; H62 | |
986 | #( 5.1705 6.6830 -5.3167) ; H8 | |
987 | )) | |
988 | ||
989 | (define rA04 | |
990 | (make-constant-rA | |
991 | #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo | |
992 | 0.8304 -0.5567 -0.0237 | |
993 | 0.1267 0.1473 0.9809 | |
994 | -0.5075 8.3929 0.2229) | |
995 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
996 | -0.0433 -0.4257 0.9038 | |
997 | -0.5788 0.7480 0.3246 | |
998 | 1.5227 6.9114 -7.0765) | |
999 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
1000 | 0.4552 0.6637 0.5935 | |
1001 | -0.8042 0.0203 0.5941 | |
1002 | -6.9472 -4.1186 -5.9108) | |
1003 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
1004 | -0.8247 0.5587 -0.0878 | |
1005 | 0.0426 0.2162 0.9754 | |
1006 | 6.2694 -7.0540 3.3316) | |
1007 | #( 2.8930 8.5380 -3.3280) ; P | |
1008 | #( 1.6980 7.6960 -3.5570) ; O1P | |
1009 | #( 3.2260 9.5010 -4.4020) ; O2P | |
1010 | #( 4.1590 7.6040 -3.0340) ; O5* | |
1011 | #( 5.4352 8.2183 -2.7757) ; C5* | |
1012 | #( 5.3830 8.7883 -1.8481) ; H5* | |
1013 | #( 5.7729 8.7436 -3.6691) ; H5** | |
1014 | #( 6.4830 7.1518 -2.5252) ; C4* | |
1015 | #( 7.4749 7.5972 -2.4482) ; H4* | |
1016 | #( 6.1626 6.4620 -1.2827) ; O4* | |
1017 | #( 6.5431 5.0992 -1.3905) ; C1* | |
1018 | #( 7.2871 4.9328 -0.6114) ; H1* | |
1019 | #( 7.1852 4.8935 -2.7592) ; C2* | |
1020 | #( 6.8573 3.9363 -3.1645) ; H2** | |
1021 | #( 8.5780 5.1025 -2.6046) ; O2* | |
1022 | #( 8.9516 4.7577 -1.7902) ; H2* | |
1023 | #( 6.5522 6.0300 -3.5612) ; C3* | |
1024 | #( 5.5420 5.7356 -3.8459) ; H3* | |
1025 | #( 7.3487 6.4089 -4.6867) ; O3* | |
1026 | #( 3.6343 2.6680 2.0783) ; N1 | |
1027 | #( 5.4505 3.9805 1.2446) ; N3 | |
1028 | #( 4.7540 3.3816 2.1851) ; C2 | |
1029 | #( 4.8805 3.7951 0.0354) ; C4 | |
1030 | #( 3.7416 3.0925 -0.2305) ; C5 | |
1031 | #( 3.0873 2.4980 0.8606) ; C6 | |
1032 | #( 1.9600 1.7805 0.7462) ; N6 | |
1033 | #( 3.4605 3.1184 -1.5906) ; N7 | |
1034 | #( 5.3247 4.2695 -1.1710) ; N9 | |
1035 | #( 4.4244 3.8244 -2.0953) ; C8 | |
1036 | #( 5.0814 3.4352 3.2234) ; H2 | |
1037 | #( 1.5423 1.6454 -0.1520) ; H61 | |
1038 | #( 1.5716 1.3398 1.5392) ; H62 | |
1039 | #( 4.2675 3.8876 -3.1721) ; H8 | |
1040 | )) | |
1041 | ||
1042 | (define rA05 | |
1043 | (make-constant-rA | |
1044 | #( -0.5891 0.0449 0.8068 ; dgf-base-tfo | |
1045 | 0.5375 0.7673 0.3498 | |
1046 | -0.6034 0.6397 -0.4762 | |
1047 | -0.3019 -3.7679 -9.5913) | |
1048 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
1049 | -0.0433 -0.4257 0.9038 | |
1050 | -0.5788 0.7480 0.3246 | |
1051 | 1.5227 6.9114 -7.0765) | |
1052 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
1053 | 0.4552 0.6637 0.5935 | |
1054 | -0.8042 0.0203 0.5941 | |
1055 | -6.9472 -4.1186 -5.9108) | |
1056 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
1057 | -0.8247 0.5587 -0.0878 | |
1058 | 0.0426 0.2162 0.9754 | |
1059 | 6.2694 -7.0540 3.3316) | |
1060 | #( 2.8930 8.5380 -3.3280) ; P | |
1061 | #( 1.6980 7.6960 -3.5570) ; O1P | |
1062 | #( 3.2260 9.5010 -4.4020) ; O2P | |
1063 | #( 4.1590 7.6040 -3.0340) ; O5* | |
1064 | #( 4.5778 6.6594 -4.0364) ; C5* | |
1065 | #( 4.9220 7.1963 -4.9204) ; H5* | |
1066 | #( 3.7996 5.9091 -4.1764) ; H5** | |
1067 | #( 5.7873 5.8869 -3.5482) ; C4* | |
1068 | #( 6.0405 5.0875 -4.2446) ; H4* | |
1069 | #( 6.9135 6.8036 -3.4310) ; O4* | |
1070 | #( 7.7293 6.4084 -2.3392) ; C1* | |
1071 | #( 8.7078 6.1815 -2.7624) ; H1* | |
1072 | #( 7.1305 5.1418 -1.7347) ; C2* | |
1073 | #( 7.2040 5.1982 -0.6486) ; H2** | |
1074 | #( 7.7417 4.0392 -2.3813) ; O2* | |
1075 | #( 8.6785 4.1443 -2.5630) ; H2* | |
1076 | #( 5.6666 5.2728 -2.1536) ; C3* | |
1077 | #( 5.1747 5.9805 -1.4863) ; H3* | |
1078 | #( 4.9997 4.0086 -2.1973) ; O3* | |
1079 | #( 10.2594 10.6774 -1.0056) ; N1 | |
1080 | #( 9.7528 8.7080 -2.2631) ; N3 | |
1081 | #( 10.4471 9.7876 -1.9791) ; C2 | |
1082 | #( 8.7271 8.5575 -1.3991) ; C4 | |
1083 | #( 8.4100 9.3803 -0.3580) ; C5 | |
1084 | #( 9.2294 10.5030 -0.1574) ; C6 | |
1085 | #( 9.0349 11.3951 0.8250) ; N6 | |
1086 | #( 7.2891 8.9068 0.3121) ; N7 | |
1087 | #( 7.7962 7.5519 -1.3859) ; N9 | |
1088 | #( 6.9702 7.8292 -0.3353) ; C8 | |
1089 | #( 11.3132 10.0537 -2.5851) ; H2 | |
1090 | #( 8.2741 11.2784 1.4629) ; H61 | |
1091 | #( 9.6733 12.1368 0.9529) ; H62 | |
1092 | #( 6.0888 7.3990 0.1403) ; H8 | |
1093 | )) | |
1094 | ||
1095 | (define rA06 | |
1096 | (make-constant-rA | |
1097 | #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo | |
1098 | 0.1912 0.3054 -0.9328 | |
1099 | -0.0141 -0.9494 -0.3137 | |
1100 | 5.7506 -5.1944 4.7470) | |
1101 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
1102 | -0.0433 -0.4257 0.9038 | |
1103 | -0.5788 0.7480 0.3246 | |
1104 | 1.5227 6.9114 -7.0765) | |
1105 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
1106 | 0.4552 0.6637 0.5935 | |
1107 | -0.8042 0.0203 0.5941 | |
1108 | -6.9472 -4.1186 -5.9108) | |
1109 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
1110 | -0.8247 0.5587 -0.0878 | |
1111 | 0.0426 0.2162 0.9754 | |
1112 | 6.2694 -7.0540 3.3316) | |
1113 | #( 2.8930 8.5380 -3.3280) ; P | |
1114 | #( 1.6980 7.6960 -3.5570) ; O1P | |
1115 | #( 3.2260 9.5010 -4.4020) ; O2P | |
1116 | #( 4.1590 7.6040 -3.0340) ; O5* | |
1117 | #( 4.1214 6.7116 -1.9049) ; C5* | |
1118 | #( 3.3465 5.9610 -2.0607) ; H5* | |
1119 | #( 4.0789 7.2928 -0.9837) ; H5** | |
1120 | #( 5.4170 5.9293 -1.8186) ; C4* | |
1121 | #( 5.4506 5.3400 -0.9023) ; H4* | |
1122 | #( 5.5067 5.0417 -2.9703) ; O4* | |
1123 | #( 6.8650 4.9152 -3.3612) ; C1* | |
1124 | #( 7.1090 3.8577 -3.2603) ; H1* | |
1125 | #( 7.7152 5.7282 -2.3894) ; C2* | |
1126 | #( 8.5029 6.2356 -2.9463) ; H2** | |
1127 | #( 8.1036 4.8568 -1.3419) ; O2* | |
1128 | #( 8.3270 3.9651 -1.6184) ; H2* | |
1129 | #( 6.7003 6.7565 -1.8911) ; C3* | |
1130 | #( 6.5898 7.5329 -2.6482) ; H3* | |
1131 | #( 7.0505 7.2878 -0.6105) ; O3* | |
1132 | #( 6.6624 3.5061 -8.2986) ; N1 | |
1133 | #( 6.5810 3.2570 -5.9221) ; N3 | |
1134 | #( 6.5151 2.8263 -7.1625) ; C2 | |
1135 | #( 6.8364 4.5817 -5.8882) ; C4 | |
1136 | #( 7.0116 5.4064 -6.9609) ; C5 | |
1137 | #( 6.9173 4.8260 -8.2361) ; C6 | |
1138 | #( 7.0668 5.5163 -9.3763) ; N6 | |
1139 | #( 7.2573 6.7070 -6.5394) ; N7 | |
1140 | #( 6.9740 5.3703 -4.7760) ; N9 | |
1141 | #( 7.2238 6.6275 -5.2453) ; C8 | |
1142 | #( 6.3146 1.7741 -7.3641) ; H2 | |
1143 | #( 7.2568 6.4972 -9.3456) ; H61 | |
1144 | #( 7.0437 5.0478 -10.2446) ; H62 | |
1145 | #( 7.4108 7.6227 -4.8418) ; H8 | |
1146 | )) | |
1147 | ||
1148 | (define rA07 | |
1149 | (make-constant-rA | |
1150 | #( 0.2379 0.1310 -0.9624 ; dgf-base-tfo | |
1151 | -0.5876 -0.7696 -0.2499 | |
1152 | -0.7734 0.6249 -0.1061 | |
1153 | 30.9870 -26.9344 42.6416) | |
1154 | #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo | |
1155 | 0.2952 -0.9481 -0.1180 | |
1156 | 0.5882 0.2777 -0.7595 | |
1157 | -58.8919 -11.3095 6.0866) | |
1158 | #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo | |
1159 | 0.9731 -0.0359 -0.2275 | |
1160 | -0.2290 -0.2532 -0.9399 | |
1161 | 3.5401 -29.7913 52.2796) | |
1162 | #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo | |
1163 | -0.1183 0.1805 -0.9764 | |
1164 | 0.4380 -0.8730 -0.2145 | |
1165 | 19.9023 54.8054 15.2799) | |
1166 | #( 41.8210 8.3880 43.5890) ; P | |
1167 | #( 42.5400 8.0450 44.8330) ; O1P | |
1168 | #( 42.2470 9.6920 42.9910) ; O2P | |
1169 | #( 40.2550 8.2030 43.7340) ; O5* | |
1170 | #( 39.3505 8.4697 42.6565) ; C5* | |
1171 | #( 39.1377 7.5433 42.1230) ; H5* | |
1172 | #( 39.7203 9.3119 42.0717) ; H5** | |
1173 | #( 38.0405 8.9195 43.2869) ; C4* | |
1174 | #( 37.3687 9.3036 42.5193) ; H4* | |
1175 | #( 37.4319 7.8146 43.9387) ; O4* | |
1176 | #( 37.1959 8.1354 45.3237) ; C1* | |
1177 | #( 36.1788 8.5202 45.3970) ; H1* | |
1178 | #( 38.1721 9.2328 45.6504) ; C2* | |
1179 | #( 39.1555 8.7939 45.8188) ; H2** | |
1180 | #( 37.7862 10.0617 46.7013) ; O2* | |
1181 | #( 37.3087 9.6229 47.4092) ; H2* | |
1182 | #( 38.1844 10.0268 44.3367) ; C3* | |
1183 | #( 39.1578 10.5054 44.2289) ; H3* | |
1184 | #( 37.0547 10.9127 44.3441) ; O3* | |
1185 | #( 34.8811 4.2072 47.5784) ; N1 | |
1186 | #( 35.1084 6.1336 46.1818) ; N3 | |
1187 | #( 34.4108 5.1360 46.7207) ; C2 | |
1188 | #( 36.3908 6.1224 46.6053) ; C4 | |
1189 | #( 36.9819 5.2334 47.4697) ; C5 | |
1190 | #( 36.1786 4.1985 48.0035) ; C6 | |
1191 | #( 36.6103 3.2749 48.8452) ; N6 | |
1192 | #( 38.3236 5.5522 47.6595) ; N7 | |
1193 | #( 37.3887 7.0024 46.2437) ; N9 | |
1194 | #( 38.5055 6.6096 46.9057) ; C8 | |
1195 | #( 33.3553 5.0152 46.4771) ; H2 | |
1196 | #( 37.5730 3.2804 49.1507) ; H61 | |
1197 | #( 35.9775 2.5638 49.1828) ; H62 | |
1198 | #( 39.5461 6.9184 47.0041) ; H8 | |
1199 | )) | |
1200 | ||
1201 | (define rA08 | |
1202 | (make-constant-rA | |
1203 | #( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo | |
1204 | 0.9789 -0.1638 0.1220 | |
1205 | -0.1731 -0.9824 0.0698 | |
1206 | -2.9039 47.2655 33.0094) | |
1207 | #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo | |
1208 | 0.2952 -0.9481 -0.1180 | |
1209 | 0.5882 0.2777 -0.7595 | |
1210 | -58.8919 -11.3095 6.0866) | |
1211 | #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo | |
1212 | 0.9731 -0.0359 -0.2275 | |
1213 | -0.2290 -0.2532 -0.9399 | |
1214 | 3.5401 -29.7913 52.2796) | |
1215 | #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo | |
1216 | -0.1183 0.1805 -0.9764 | |
1217 | 0.4380 -0.8730 -0.2145 | |
1218 | 19.9023 54.8054 15.2799) | |
1219 | #( 41.8210 8.3880 43.5890) ; P | |
1220 | #( 42.5400 8.0450 44.8330) ; O1P | |
1221 | #( 42.2470 9.6920 42.9910) ; O2P | |
1222 | #( 40.2550 8.2030 43.7340) ; O5* | |
1223 | #( 39.4850 8.9301 44.6977) ; C5* | |
1224 | #( 39.0638 9.8199 44.2296) ; H5* | |
1225 | #( 40.0757 9.0713 45.6029) ; H5** | |
1226 | #( 38.3102 8.0414 45.0789) ; C4* | |
1227 | #( 37.7842 8.4637 45.9351) ; H4* | |
1228 | #( 37.4200 7.9453 43.9769) ; O4* | |
1229 | #( 37.2249 6.5609 43.6273) ; C1* | |
1230 | #( 36.3360 6.2168 44.1561) ; H1* | |
1231 | #( 38.4347 5.8414 44.1590) ; C2* | |
1232 | #( 39.2688 5.9974 43.4749) ; H2** | |
1233 | #( 38.2344 4.4907 44.4348) ; O2* | |
1234 | #( 37.6374 4.0386 43.8341) ; H2* | |
1235 | #( 38.6926 6.6079 45.4637) ; C3* | |
1236 | #( 39.7585 6.5640 45.6877) ; H3* | |
1237 | #( 37.8238 6.0705 46.4723) ; O3* | |
1238 | #( 33.9162 6.2598 39.7758) ; N1 | |
1239 | #( 34.6709 6.5759 42.0215) ; N3 | |
1240 | #( 33.7257 6.5186 41.0858) ; C2 | |
1241 | #( 35.8935 6.3324 41.5018) ; C4 | |
1242 | #( 36.2105 6.0601 40.1932) ; C5 | |
1243 | #( 35.1538 6.0151 39.2537) ; C6 | |
1244 | #( 35.3088 5.7642 37.9649) ; N6 | |
1245 | #( 37.5818 5.8677 40.0507) ; N7 | |
1246 | #( 37.0932 6.3197 42.1810) ; N9 | |
1247 | #( 38.0509 6.0354 41.2635) ; C8 | |
1248 | #( 32.6830 6.6898 41.3532) ; H2 | |
1249 | #( 36.2305 5.5855 37.5925) ; H61 | |
1250 | #( 34.5056 5.7512 37.3528) ; H62 | |
1251 | #( 39.1318 5.8993 41.2285) ; H8 | |
1252 | )) | |
1253 | ||
1254 | (define rA09 | |
1255 | (make-constant-rA | |
1256 | #( 0.8467 0.4166 -0.3311 ; dgf-base-tfo | |
1257 | -0.3962 0.9089 0.1303 | |
1258 | 0.3552 0.0209 0.9346 | |
1259 | -42.7319 -26.6223 -29.8163) | |
1260 | #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo | |
1261 | 0.2952 -0.9481 -0.1180 | |
1262 | 0.5882 0.2777 -0.7595 | |
1263 | -58.8919 -11.3095 6.0866) | |
1264 | #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo | |
1265 | 0.9731 -0.0359 -0.2275 | |
1266 | -0.2290 -0.2532 -0.9399 | |
1267 | 3.5401 -29.7913 52.2796) | |
1268 | #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo | |
1269 | -0.1183 0.1805 -0.9764 | |
1270 | 0.4380 -0.8730 -0.2145 | |
1271 | 19.9023 54.8054 15.2799) | |
1272 | #( 41.8210 8.3880 43.5890) ; P | |
1273 | #( 42.5400 8.0450 44.8330) ; O1P | |
1274 | #( 42.2470 9.6920 42.9910) ; O2P | |
1275 | #( 40.2550 8.2030 43.7340) ; O5* | |
1276 | #( 39.3505 8.4697 42.6565) ; C5* | |
1277 | #( 39.1377 7.5433 42.1230) ; H5* | |
1278 | #( 39.7203 9.3119 42.0717) ; H5** | |
1279 | #( 38.0405 8.9195 43.2869) ; C4* | |
1280 | #( 37.6479 8.1347 43.9335) ; H4* | |
1281 | #( 38.2691 10.0933 44.0524) ; O4* | |
1282 | #( 37.3999 11.1488 43.5973) ; C1* | |
1283 | #( 36.5061 11.1221 44.2206) ; H1* | |
1284 | #( 37.0364 10.7838 42.1836) ; C2* | |
1285 | #( 37.8636 11.0489 41.5252) ; H2** | |
1286 | #( 35.8275 11.3133 41.7379) ; O2* | |
1287 | #( 35.6214 12.1896 42.0714) ; H2* | |
1288 | #( 36.9316 9.2556 42.2837) ; C3* | |
1289 | #( 37.1778 8.8260 41.3127) ; H3* | |
1290 | #( 35.6285 8.9334 42.7926) ; O3* | |
1291 | #( 38.1482 15.2833 46.4641) ; N1 | |
1292 | #( 37.3641 13.0968 45.9007) ; N3 | |
1293 | #( 37.5032 14.1288 46.7300) ; C2 | |
1294 | #( 37.9570 13.3377 44.7113) ; C4 | |
1295 | #( 38.6397 14.4660 44.3267) ; C5 | |
1296 | #( 38.7473 15.5229 45.2609) ; C6 | |
1297 | #( 39.3720 16.6649 45.0297) ; N6 | |
1298 | #( 39.1079 14.3351 43.0223) ; N7 | |
1299 | #( 38.0132 12.4868 43.6280) ; N9 | |
1300 | #( 38.7058 13.1402 42.6620) ; C8 | |
1301 | #( 37.0731 14.0857 47.7306) ; H2 | |
1302 | #( 39.8113 16.8281 44.1350) ; H61 | |
1303 | #( 39.4100 17.3741 45.7478) ; H62 | |
1304 | #( 39.0412 12.9660 41.6397) ; H8 | |
1305 | )) | |
1306 | ||
1307 | (define rA10 | |
1308 | (make-constant-rA | |
1309 | #( 0.7063 0.6317 -0.3196 ; dgf-base-tfo | |
1310 | -0.0403 -0.4149 -0.9090 | |
1311 | -0.7068 0.6549 -0.2676 | |
1312 | 6.4402 -52.1496 30.8246) | |
1313 | #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo | |
1314 | 0.2952 -0.9481 -0.1180 | |
1315 | 0.5882 0.2777 -0.7595 | |
1316 | -58.8919 -11.3095 6.0866) | |
1317 | #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo | |
1318 | 0.9731 -0.0359 -0.2275 | |
1319 | -0.2290 -0.2532 -0.9399 | |
1320 | 3.5401 -29.7913 52.2796) | |
1321 | #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo | |
1322 | -0.1183 0.1805 -0.9764 | |
1323 | 0.4380 -0.8730 -0.2145 | |
1324 | 19.9023 54.8054 15.2799) | |
1325 | #( 41.8210 8.3880 43.5890) ; P | |
1326 | #( 42.5400 8.0450 44.8330) ; O1P | |
1327 | #( 42.2470 9.6920 42.9910) ; O2P | |
1328 | #( 40.2550 8.2030 43.7340) ; O5* | |
1329 | #( 39.4850 8.9301 44.6977) ; C5* | |
1330 | #( 39.0638 9.8199 44.2296) ; H5* | |
1331 | #( 40.0757 9.0713 45.6029) ; H5** | |
1332 | #( 38.3102 8.0414 45.0789) ; C4* | |
1333 | #( 37.7099 7.8166 44.1973) ; H4* | |
1334 | #( 38.8012 6.8321 45.6380) ; O4* | |
1335 | #( 38.2431 6.6413 46.9529) ; C1* | |
1336 | #( 37.3505 6.0262 46.8385) ; H1* | |
1337 | #( 37.8484 8.0156 47.4214) ; C2* | |
1338 | #( 38.7381 8.5406 47.7690) ; H2** | |
1339 | #( 36.8286 8.0368 48.3701) ; O2* | |
1340 | #( 36.8392 7.3063 48.9929) ; H2* | |
1341 | #( 37.3576 8.6512 46.1132) ; C3* | |
1342 | #( 37.5207 9.7275 46.1671) ; H3* | |
1343 | #( 35.9985 8.2392 45.9032) ; O3* | |
1344 | #( 39.9117 2.2278 48.8527) ; N1 | |
1345 | #( 38.6207 3.6941 47.4757) ; N3 | |
1346 | #( 38.9872 2.4888 47.9057) ; C2 | |
1347 | #( 39.2961 4.6720 48.1174) ; C4 | |
1348 | #( 40.2546 4.5307 49.0912) ; C5 | |
1349 | #( 40.5932 3.2189 49.4985) ; C6 | |
1350 | #( 41.4938 2.9317 50.4229) ; N6 | |
1351 | #( 40.7195 5.7755 49.5060) ; N7 | |
1352 | #( 39.1730 6.0305 47.9170) ; N9 | |
1353 | #( 40.0413 6.6250 48.7728) ; C8 | |
1354 | #( 38.5257 1.5960 47.4838) ; H2 | |
1355 | #( 41.9907 3.6753 50.8921) ; H61 | |
1356 | #( 41.6848 1.9687 50.6599) ; H62 | |
1357 | #( 40.3571 7.6321 49.0452) ; H8 | |
1358 | )) | |
1359 | ||
1360 | (define rAs | |
1361 | (list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10)) | |
1362 | ||
1363 | (define rC | |
1364 | (make-constant-rC | |
1365 | #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo | |
1366 | -0.2669 0.5761 0.7726 | |
1367 | -0.9631 -0.1296 -0.2361 | |
1368 | 0.1584 8.3434 0.5434) | |
1369 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1370 | 0.0649 0.4366 -0.8973 | |
1371 | 0.5521 -0.7648 -0.3322 | |
1372 | 1.6833 6.8060 -7.0011) | |
1373 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1374 | -0.4628 -0.6450 -0.6082 | |
1375 | 0.8168 -0.0436 -0.5753 | |
1376 | -6.8179 -3.9778 -5.9887) | |
1377 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1378 | 0.8103 -0.5790 0.0906 | |
1379 | -0.0255 -0.1894 -0.9816 | |
1380 | 6.1203 -7.1051 3.1984) | |
1381 | #( 2.6760 -8.4960 3.2880) ; P | |
1382 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1383 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1384 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1385 | #( 5.2430 -8.2420 2.8260) ; C5* | |
1386 | #( 5.1974 -8.8497 1.9223) ; H5* | |
1387 | #( 5.5548 -8.7348 3.7469) ; H5** | |
1388 | #( 6.3140 -7.2060 2.5510) ; C4* | |
1389 | #( 7.2954 -7.6762 2.4898) ; H4* | |
1390 | #( 6.0140 -6.5420 1.2890) ; O4* | |
1391 | #( 6.4190 -5.1840 1.3620) ; C1* | |
1392 | #( 7.1608 -5.0495 0.5747) ; H1* | |
1393 | #( 7.0760 -4.9560 2.7270) ; C2* | |
1394 | #( 6.7770 -3.9803 3.1099) ; H2** | |
1395 | #( 8.4500 -5.1930 2.5810) ; O2* | |
1396 | #( 8.8309 -4.8755 1.7590) ; H2* | |
1397 | #( 6.4060 -6.0590 3.5580) ; C3* | |
1398 | #( 5.4021 -5.7313 3.8281) ; H3* | |
1399 | #( 7.1570 -6.4240 4.7070) ; O3* | |
1400 | #( 5.2170 -4.3260 1.1690) ; N1 | |
1401 | #( 4.2960 -2.2560 0.6290) ; N3 | |
1402 | #( 5.4330 -3.0200 0.7990) ; C2 | |
1403 | #( 2.9930 -2.6780 0.7940) ; C4 | |
1404 | #( 2.8670 -4.0630 1.1830) ; C5 | |
1405 | #( 3.9570 -4.8300 1.3550) ; C6 | |
1406 | #( 2.0187 -1.8047 0.5874) ; N4 | |
1407 | #( 6.5470 -2.5560 0.6290) ; O2 | |
1408 | #( 1.0684 -2.1236 0.7109) ; H41 | |
1409 | #( 2.2344 -0.8560 0.3162) ; H42 | |
1410 | #( 1.8797 -4.4972 1.3404) ; H5 | |
1411 | #( 3.8479 -5.8742 1.6480) ; H6 | |
1412 | )) | |
1413 | ||
1414 | (define rC01 | |
1415 | (make-constant-rC | |
1416 | #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo | |
1417 | -0.2523 0.5817 0.7733 | |
1418 | -0.9675 -0.1404 -0.2101 | |
1419 | 0.2031 8.3874 0.4228) | |
1420 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1421 | 0.0649 0.4366 -0.8973 | |
1422 | 0.5521 -0.7648 -0.3322 | |
1423 | 1.6833 6.8060 -7.0011) | |
1424 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1425 | -0.4628 -0.6450 -0.6082 | |
1426 | 0.8168 -0.0436 -0.5753 | |
1427 | -6.8179 -3.9778 -5.9887) | |
1428 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1429 | 0.8103 -0.5790 0.0906 | |
1430 | -0.0255 -0.1894 -0.9816 | |
1431 | 6.1203 -7.1051 3.1984) | |
1432 | #( 2.6760 -8.4960 3.2880) ; P | |
1433 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1434 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1435 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1436 | #( 5.2416 -8.2422 2.8181) ; C5* | |
1437 | #( 5.2050 -8.8128 1.8901) ; H5* | |
1438 | #( 5.5368 -8.7738 3.7227) ; H5** | |
1439 | #( 6.3232 -7.2037 2.6002) ; C4* | |
1440 | #( 7.3048 -7.6757 2.5577) ; H4* | |
1441 | #( 6.0635 -6.5092 1.3456) ; O4* | |
1442 | #( 6.4697 -5.1547 1.4629) ; C1* | |
1443 | #( 7.2354 -5.0043 0.7018) ; H1* | |
1444 | #( 7.0856 -4.9610 2.8521) ; C2* | |
1445 | #( 6.7777 -3.9935 3.2487) ; H2** | |
1446 | #( 8.4627 -5.1992 2.7423) ; O2* | |
1447 | #( 8.8693 -4.8638 1.9399) ; H2* | |
1448 | #( 6.3877 -6.0809 3.6362) ; C3* | |
1449 | #( 5.3770 -5.7562 3.8834) ; H3* | |
1450 | #( 7.1024 -6.4754 4.7985) ; O3* | |
1451 | #( 5.2764 -4.2883 1.2538) ; N1 | |
1452 | #( 4.3777 -2.2062 0.7229) ; N3 | |
1453 | #( 5.5069 -2.9779 0.9088) ; C2 | |
1454 | #( 3.0693 -2.6246 0.8500) ; C4 | |
1455 | #( 2.9279 -4.0146 1.2149) ; C5 | |
1456 | #( 4.0101 -4.7892 1.4017) ; C6 | |
1457 | #( 2.1040 -1.7437 0.6331) ; N4 | |
1458 | #( 6.6267 -2.5166 0.7728) ; O2 | |
1459 | #( 1.1496 -2.0600 0.7287) ; H41 | |
1460 | #( 2.3303 -0.7921 0.3815) ; H42 | |
1461 | #( 1.9353 -4.4465 1.3419) ; H5 | |
1462 | #( 3.8895 -5.8371 1.6762) ; H6 | |
1463 | )) | |
1464 | ||
1465 | (define rC02 | |
1466 | (make-constant-rC | |
1467 | #( 0.5141 0.0246 0.8574 ; dgf-base-tfo | |
1468 | -0.5547 -0.7529 0.3542 | |
1469 | 0.6542 -0.6577 -0.3734 | |
1470 | -9.1111 -3.4598 -3.2939) | |
1471 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1472 | 0.0649 0.4366 -0.8973 | |
1473 | 0.5521 -0.7648 -0.3322 | |
1474 | 1.6833 6.8060 -7.0011) | |
1475 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1476 | -0.4628 -0.6450 -0.6082 | |
1477 | 0.8168 -0.0436 -0.5753 | |
1478 | -6.8179 -3.9778 -5.9887) | |
1479 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1480 | 0.8103 -0.5790 0.0906 | |
1481 | -0.0255 -0.1894 -0.9816 | |
1482 | 6.1203 -7.1051 3.1984) | |
1483 | #( 2.6760 -8.4960 3.2880) ; P | |
1484 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1485 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1486 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1487 | #( 4.3825 -6.6585 4.0489) ; C5* | |
1488 | #( 4.6841 -7.2019 4.9443) ; H5* | |
1489 | #( 3.6189 -5.8889 4.1625) ; H5** | |
1490 | #( 5.6255 -5.9175 3.5998) ; C4* | |
1491 | #( 5.8732 -5.1228 4.3034) ; H4* | |
1492 | #( 6.7337 -6.8605 3.5222) ; O4* | |
1493 | #( 7.5932 -6.4923 2.4548) ; C1* | |
1494 | #( 8.5661 -6.2983 2.9064) ; H1* | |
1495 | #( 7.0527 -5.2012 1.8322) ; C2* | |
1496 | #( 7.1627 -5.2525 0.7490) ; H2** | |
1497 | #( 7.6666 -4.1249 2.4880) ; O2* | |
1498 | #( 8.5944 -4.2543 2.6981) ; H2* | |
1499 | #( 5.5661 -5.3029 2.2009) ; C3* | |
1500 | #( 5.0841 -6.0018 1.5172) ; H3* | |
1501 | #( 4.9062 -4.0452 2.2042) ; O3* | |
1502 | #( 7.6298 -7.6136 1.4752) ; N1 | |
1503 | #( 8.6945 -8.7046 -0.2857) ; N3 | |
1504 | #( 8.6943 -7.6514 0.6066) ; C2 | |
1505 | #( 7.7426 -9.6987 -0.3801) ; C4 | |
1506 | #( 6.6642 -9.5742 0.5722) ; C5 | |
1507 | #( 6.6391 -8.5592 1.4526) ; C6 | |
1508 | #( 7.9033 -10.6371 -1.3010) ; N4 | |
1509 | #( 9.5840 -6.8186 0.6136) ; O2 | |
1510 | #( 7.2009 -11.3604 -1.3619) ; H41 | |
1511 | #( 8.7058 -10.6168 -1.9140) ; H42 | |
1512 | #( 5.8585 -10.3083 0.5822) ; H5 | |
1513 | #( 5.8197 -8.4773 2.1667) ; H6 | |
1514 | )) | |
1515 | ||
1516 | (define rC03 | |
1517 | (make-constant-rC | |
1518 | #( -0.4993 0.0476 0.8651 ; dgf-base-tfo | |
1519 | 0.8078 -0.3353 0.4847 | |
1520 | 0.3132 0.9409 0.1290 | |
1521 | 6.2989 -5.2303 -3.8577) | |
1522 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1523 | 0.0649 0.4366 -0.8973 | |
1524 | 0.5521 -0.7648 -0.3322 | |
1525 | 1.6833 6.8060 -7.0011) | |
1526 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1527 | -0.4628 -0.6450 -0.6082 | |
1528 | 0.8168 -0.0436 -0.5753 | |
1529 | -6.8179 -3.9778 -5.9887) | |
1530 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1531 | 0.8103 -0.5790 0.0906 | |
1532 | -0.0255 -0.1894 -0.9816 | |
1533 | 6.1203 -7.1051 3.1984) | |
1534 | #( 2.6760 -8.4960 3.2880) ; P | |
1535 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1536 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1537 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1538 | #( 3.9938 -6.7042 1.9023) ; C5* | |
1539 | #( 3.2332 -5.9343 2.0319) ; H5* | |
1540 | #( 3.9666 -7.2863 0.9812) ; H5** | |
1541 | #( 5.3098 -5.9546 1.8564) ; C4* | |
1542 | #( 5.3863 -5.3702 0.9395) ; H4* | |
1543 | #( 5.3851 -5.0642 3.0076) ; O4* | |
1544 | #( 6.7315 -4.9724 3.4462) ; C1* | |
1545 | #( 7.0033 -3.9202 3.3619) ; H1* | |
1546 | #( 7.5997 -5.8018 2.4948) ; C2* | |
1547 | #( 8.3627 -6.3254 3.0707) ; H2** | |
1548 | #( 8.0410 -4.9501 1.4724) ; O2* | |
1549 | #( 8.2781 -4.0644 1.7570) ; H2* | |
1550 | #( 6.5701 -6.8129 1.9714) ; C3* | |
1551 | #( 6.4186 -7.5809 2.7299) ; H3* | |
1552 | #( 6.9357 -7.3841 0.7235) ; O3* | |
1553 | #( 6.8024 -5.4718 4.8475) ; N1 | |
1554 | #( 7.9218 -5.5700 6.8877) ; N3 | |
1555 | #( 7.8908 -5.0886 5.5944) ; C2 | |
1556 | #( 6.9789 -6.3827 7.4823) ; C4 | |
1557 | #( 5.8742 -6.7319 6.6202) ; C5 | |
1558 | #( 5.8182 -6.2769 5.3570) ; C6 | |
1559 | #( 7.1702 -6.7511 8.7402) ; N4 | |
1560 | #( 8.7747 -4.3728 5.1568) ; O2 | |
1561 | #( 6.4741 -7.3461 9.1662) ; H41 | |
1562 | #( 7.9889 -6.4396 9.2429) ; H42 | |
1563 | #( 5.0736 -7.3713 6.9922) ; H5 | |
1564 | #( 4.9784 -6.5473 4.7170) ; H6 | |
1565 | )) | |
1566 | ||
1567 | (define rC04 | |
1568 | (make-constant-rC | |
1569 | #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo | |
1570 | -0.8129 0.5817 0.0273 | |
1571 | -0.1334 -0.1404 -0.9811 | |
1572 | -0.3279 8.3874 0.3355) | |
1573 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1574 | 0.0649 0.4366 -0.8973 | |
1575 | 0.5521 -0.7648 -0.3322 | |
1576 | 1.6833 6.8060 -7.0011) | |
1577 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1578 | -0.4628 -0.6450 -0.6082 | |
1579 | 0.8168 -0.0436 -0.5753 | |
1580 | -6.8179 -3.9778 -5.9887) | |
1581 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1582 | 0.8103 -0.5790 0.0906 | |
1583 | -0.0255 -0.1894 -0.9816 | |
1584 | 6.1203 -7.1051 3.1984) | |
1585 | #( 2.6760 -8.4960 3.2880) ; P | |
1586 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1587 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1588 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1589 | #( 5.2416 -8.2422 2.8181) ; C5* | |
1590 | #( 5.2050 -8.8128 1.8901) ; H5* | |
1591 | #( 5.5368 -8.7738 3.7227) ; H5** | |
1592 | #( 6.3232 -7.2037 2.6002) ; C4* | |
1593 | #( 7.3048 -7.6757 2.5577) ; H4* | |
1594 | #( 6.0635 -6.5092 1.3456) ; O4* | |
1595 | #( 6.4697 -5.1547 1.4629) ; C1* | |
1596 | #( 7.2354 -5.0043 0.7018) ; H1* | |
1597 | #( 7.0856 -4.9610 2.8521) ; C2* | |
1598 | #( 6.7777 -3.9935 3.2487) ; H2** | |
1599 | #( 8.4627 -5.1992 2.7423) ; O2* | |
1600 | #( 8.8693 -4.8638 1.9399) ; H2* | |
1601 | #( 6.3877 -6.0809 3.6362) ; C3* | |
1602 | #( 5.3770 -5.7562 3.8834) ; H3* | |
1603 | #( 7.1024 -6.4754 4.7985) ; O3* | |
1604 | #( 5.2764 -4.2883 1.2538) ; N1 | |
1605 | #( 3.8961 -3.0896 -0.1893) ; N3 | |
1606 | #( 5.0095 -3.8907 -0.0346) ; C2 | |
1607 | #( 3.0480 -2.6632 0.8116) ; C4 | |
1608 | #( 3.4093 -3.1310 2.1292) ; C5 | |
1609 | #( 4.4878 -3.9124 2.3088) ; C6 | |
1610 | #( 2.0216 -1.8941 0.4804) ; N4 | |
1611 | #( 5.7005 -4.2164 -0.9842) ; O2 | |
1612 | #( 1.4067 -1.5873 1.2205) ; H41 | |
1613 | #( 1.8721 -1.6319 -0.4835) ; H42 | |
1614 | #( 2.8048 -2.8507 2.9918) ; H5 | |
1615 | #( 4.7491 -4.2593 3.3085) ; H6 | |
1616 | )) | |
1617 | ||
1618 | (define rC05 | |
1619 | (make-constant-rC | |
1620 | #( -0.6298 0.0246 0.7763 ; dgf-base-tfo | |
1621 | -0.5226 -0.7529 -0.4001 | |
1622 | 0.5746 -0.6577 0.4870 | |
1623 | -0.0208 -3.4598 -9.6882) | |
1624 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1625 | 0.0649 0.4366 -0.8973 | |
1626 | 0.5521 -0.7648 -0.3322 | |
1627 | 1.6833 6.8060 -7.0011) | |
1628 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1629 | -0.4628 -0.6450 -0.6082 | |
1630 | 0.8168 -0.0436 -0.5753 | |
1631 | -6.8179 -3.9778 -5.9887) | |
1632 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1633 | 0.8103 -0.5790 0.0906 | |
1634 | -0.0255 -0.1894 -0.9816 | |
1635 | 6.1203 -7.1051 3.1984) | |
1636 | #( 2.6760 -8.4960 3.2880) ; P | |
1637 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1638 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1639 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1640 | #( 4.3825 -6.6585 4.0489) ; C5* | |
1641 | #( 4.6841 -7.2019 4.9443) ; H5* | |
1642 | #( 3.6189 -5.8889 4.1625) ; H5** | |
1643 | #( 5.6255 -5.9175 3.5998) ; C4* | |
1644 | #( 5.8732 -5.1228 4.3034) ; H4* | |
1645 | #( 6.7337 -6.8605 3.5222) ; O4* | |
1646 | #( 7.5932 -6.4923 2.4548) ; C1* | |
1647 | #( 8.5661 -6.2983 2.9064) ; H1* | |
1648 | #( 7.0527 -5.2012 1.8322) ; C2* | |
1649 | #( 7.1627 -5.2525 0.7490) ; H2** | |
1650 | #( 7.6666 -4.1249 2.4880) ; O2* | |
1651 | #( 8.5944 -4.2543 2.6981) ; H2* | |
1652 | #( 5.5661 -5.3029 2.2009) ; C3* | |
1653 | #( 5.0841 -6.0018 1.5172) ; H3* | |
1654 | #( 4.9062 -4.0452 2.2042) ; O3* | |
1655 | #( 7.6298 -7.6136 1.4752) ; N1 | |
1656 | #( 8.5977 -9.5977 0.7329) ; N3 | |
1657 | #( 8.5951 -8.5745 1.6594) ; C2 | |
1658 | #( 7.7372 -9.7371 -0.3364) ; C4 | |
1659 | #( 6.7596 -8.6801 -0.4476) ; C5 | |
1660 | #( 6.7338 -7.6721 0.4408) ; C6 | |
1661 | #( 7.8849 -10.7881 -1.1289) ; N4 | |
1662 | #( 9.3993 -8.5377 2.5743) ; O2 | |
1663 | #( 7.2499 -10.8809 -1.9088) ; H41 | |
1664 | #( 8.6122 -11.4649 -0.9468) ; H42 | |
1665 | #( 6.0317 -8.6941 -1.2588) ; H5 | |
1666 | #( 5.9901 -6.8809 0.3459) ; H6 | |
1667 | )) | |
1668 | ||
1669 | (define rC06 | |
1670 | (make-constant-rC | |
1671 | #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo | |
1672 | -0.1792 -0.3353 0.9249 | |
1673 | -0.0141 0.9409 0.3384 | |
1674 | 5.7793 -5.2303 4.5997) | |
1675 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
1676 | 0.0649 0.4366 -0.8973 | |
1677 | 0.5521 -0.7648 -0.3322 | |
1678 | 1.6833 6.8060 -7.0011) | |
1679 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
1680 | -0.4628 -0.6450 -0.6082 | |
1681 | 0.8168 -0.0436 -0.5753 | |
1682 | -6.8179 -3.9778 -5.9887) | |
1683 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
1684 | 0.8103 -0.5790 0.0906 | |
1685 | -0.0255 -0.1894 -0.9816 | |
1686 | 6.1203 -7.1051 3.1984) | |
1687 | #( 2.6760 -8.4960 3.2880) ; P | |
1688 | #( 1.4950 -7.6230 3.4770) ; O1P | |
1689 | #( 2.9490 -9.4640 4.3740) ; O2P | |
1690 | #( 3.9730 -7.5950 3.0340) ; O5* | |
1691 | #( 3.9938 -6.7042 1.9023) ; C5* | |
1692 | #( 3.2332 -5.9343 2.0319) ; H5* | |
1693 | #( 3.9666 -7.2863 0.9812) ; H5** | |
1694 | #( 5.3098 -5.9546 1.8564) ; C4* | |
1695 | #( 5.3863 -5.3702 0.9395) ; H4* | |
1696 | #( 5.3851 -5.0642 3.0076) ; O4* | |
1697 | #( 6.7315 -4.9724 3.4462) ; C1* | |
1698 | #( 7.0033 -3.9202 3.3619) ; H1* | |
1699 | #( 7.5997 -5.8018 2.4948) ; C2* | |
1700 | #( 8.3627 -6.3254 3.0707) ; H2** | |
1701 | #( 8.0410 -4.9501 1.4724) ; O2* | |
1702 | #( 8.2781 -4.0644 1.7570) ; H2* | |
1703 | #( 6.5701 -6.8129 1.9714) ; C3* | |
1704 | #( 6.4186 -7.5809 2.7299) ; H3* | |
1705 | #( 6.9357 -7.3841 0.7235) ; O3* | |
1706 | #( 6.8024 -5.4718 4.8475) ; N1 | |
1707 | #( 6.6920 -5.0495 7.1354) ; N3 | |
1708 | #( 6.6201 -4.5500 5.8506) ; C2 | |
1709 | #( 6.9254 -6.3614 7.4926) ; C4 | |
1710 | #( 7.1046 -7.2543 6.3718) ; C5 | |
1711 | #( 7.0391 -6.7951 5.1106) ; C6 | |
1712 | #( 6.9614 -6.6648 8.7815) ; N4 | |
1713 | #( 6.4083 -3.3696 5.6340) ; O2 | |
1714 | #( 7.1329 -7.6280 9.0324) ; H41 | |
1715 | #( 6.8204 -5.9469 9.4777) ; H42 | |
1716 | #( 7.2954 -8.3135 6.5440) ; H5 | |
1717 | #( 7.1753 -7.4798 4.2735) ; H6 | |
1718 | )) | |
1719 | ||
1720 | (define rC07 | |
1721 | (make-constant-rC | |
1722 | #( 0.0033 0.2720 -0.9623 ; dgf-base-tfo | |
1723 | 0.3013 -0.9179 -0.2584 | |
1724 | -0.9535 -0.2891 -0.0850 | |
1725 | 43.0403 13.7233 34.5710) | |
1726 | #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo | |
1727 | 0.0302 -0.7316 0.6811 | |
1728 | 0.3938 -0.6176 -0.6808 | |
1729 | -48.4330 26.3254 13.6383) | |
1730 | #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo | |
1731 | 0.7581 0.4893 0.4311 | |
1732 | 0.6345 -0.4010 -0.6607 | |
1733 | -31.9784 -13.4285 44.9650) | |
1734 | #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo | |
1735 | -0.6890 0.5694 -0.4484 | |
1736 | 0.3694 -0.2564 -0.8932 | |
1737 | 12.1105 30.8774 46.0946) | |
1738 | #( 33.3400 11.0980 46.1750) ; P | |
1739 | #( 34.5130 10.2320 46.4660) ; O1P | |
1740 | #( 33.4130 12.3960 46.9340) ; O2P | |
1741 | #( 31.9810 10.3390 46.4820) ; O5* | |
1742 | #( 30.8152 11.1619 46.2003) ; C5* | |
1743 | #( 30.4519 10.9454 45.1957) ; H5* | |
1744 | #( 31.0379 12.2016 46.4400) ; H5** | |
1745 | #( 29.7081 10.7448 47.1428) ; C4* | |
1746 | #( 28.8710 11.4416 47.0982) ; H4* | |
1747 | #( 29.2550 9.4394 46.8162) ; O4* | |
1748 | #( 29.3907 8.5625 47.9460) ; C1* | |
1749 | #( 28.4416 8.5669 48.4819) ; H1* | |
1750 | #( 30.4468 9.2031 48.7952) ; C2* | |
1751 | #( 31.4222 8.9651 48.3709) ; H2** | |
1752 | #( 30.3701 8.9157 50.1624) ; O2* | |
1753 | #( 30.0652 8.0304 50.3740) ; H2* | |
1754 | #( 30.1622 10.6879 48.6120) ; C3* | |
1755 | #( 31.0952 11.2399 48.7254) ; H3* | |
1756 | #( 29.1076 11.1535 49.4702) ; O3* | |
1757 | #( 29.7883 7.2209 47.5235) ; N1 | |
1758 | #( 29.1825 5.0438 46.8275) ; N3 | |
1759 | #( 28.8008 6.2912 47.2263) ; C2 | |
1760 | #( 30.4888 4.6890 46.7186) ; C4 | |
1761 | #( 31.5034 5.6405 47.0249) ; C5 | |
1762 | #( 31.1091 6.8691 47.4156) ; C6 | |
1763 | #( 30.8109 3.4584 46.3336) ; N4 | |
1764 | #( 27.6171 6.5989 47.3189) ; O2 | |
1765 | #( 31.7923 3.2301 46.2638) ; H41 | |
1766 | #( 30.0880 2.7857 46.1215) ; H42 | |
1767 | #( 32.5542 5.3634 46.9395) ; H5 | |
1768 | #( 31.8523 7.6279 47.6603) ; H6 | |
1769 | )) | |
1770 | ||
1771 | (define rC08 | |
1772 | (make-constant-rC | |
1773 | #( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo | |
1774 | 0.7939 0.5201 -0.3150 | |
1775 | 0.6028 -0.6054 0.5198 | |
1776 | -36.8341 41.5293 1.6628) | |
1777 | #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo | |
1778 | 0.0302 -0.7316 0.6811 | |
1779 | 0.3938 -0.6176 -0.6808 | |
1780 | -48.4330 26.3254 13.6383) | |
1781 | #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo | |
1782 | 0.7581 0.4893 0.4311 | |
1783 | 0.6345 -0.4010 -0.6607 | |
1784 | -31.9784 -13.4285 44.9650) | |
1785 | #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo | |
1786 | -0.6890 0.5694 -0.4484 | |
1787 | 0.3694 -0.2564 -0.8932 | |
1788 | 12.1105 30.8774 46.0946) | |
1789 | #( 33.3400 11.0980 46.1750) ; P | |
1790 | #( 34.5130 10.2320 46.4660) ; O1P | |
1791 | #( 33.4130 12.3960 46.9340) ; O2P | |
1792 | #( 31.9810 10.3390 46.4820) ; O5* | |
1793 | #( 31.8779 9.9369 47.8760) ; C5* | |
1794 | #( 31.3239 10.6931 48.4322) ; H5* | |
1795 | #( 32.8647 9.6624 48.2489) ; H5** | |
1796 | #( 31.0429 8.6773 47.9401) ; C4* | |
1797 | #( 31.0779 8.2331 48.9349) ; H4* | |
1798 | #( 29.6956 8.9669 47.5983) ; O4* | |
1799 | #( 29.2784 8.1700 46.4782) ; C1* | |
1800 | #( 28.8006 7.2731 46.8722) ; H1* | |
1801 | #( 30.5544 7.7940 45.7875) ; C2* | |
1802 | #( 30.8837 8.6410 45.1856) ; H2** | |
1803 | #( 30.5100 6.6007 45.0582) ; O2* | |
1804 | #( 29.6694 6.4168 44.6326) ; H2* | |
1805 | #( 31.5146 7.5954 46.9527) ; C3* | |
1806 | #( 32.5255 7.8261 46.6166) ; H3* | |
1807 | #( 31.3876 6.2951 47.5516) ; O3* | |
1808 | #( 28.3976 8.9302 45.5933) ; N1 | |
1809 | #( 26.2155 9.6135 44.9910) ; N3 | |
1810 | #( 27.0281 8.8961 45.8192) ; C2 | |
1811 | #( 26.7044 10.3489 43.9595) ; C4 | |
1812 | #( 28.1088 10.3837 43.7247) ; C5 | |
1813 | #( 28.8978 9.6708 44.5535) ; C6 | |
1814 | #( 25.8715 11.0249 43.1749) ; N4 | |
1815 | #( 26.5733 8.2371 46.7484) ; O2 | |
1816 | #( 26.2707 11.5609 42.4177) ; H41 | |
1817 | #( 24.8760 10.9939 43.3427) ; H42 | |
1818 | #( 28.5089 10.9722 42.8990) ; H5 | |
1819 | #( 29.9782 9.6687 44.4097) ; H6 | |
1820 | )) | |
1821 | ||
1822 | (define rC09 | |
1823 | (make-constant-rC | |
1824 | #( 0.8727 0.4760 -0.1091 ; dgf-base-tfo | |
1825 | -0.4188 0.6148 -0.6682 | |
1826 | -0.2510 0.6289 0.7359 | |
1827 | -8.1687 -52.0761 -25.0726) | |
1828 | #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo | |
1829 | 0.0302 -0.7316 0.6811 | |
1830 | 0.3938 -0.6176 -0.6808 | |
1831 | -48.4330 26.3254 13.6383) | |
1832 | #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo | |
1833 | 0.7581 0.4893 0.4311 | |
1834 | 0.6345 -0.4010 -0.6607 | |
1835 | -31.9784 -13.4285 44.9650) | |
1836 | #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo | |
1837 | -0.6890 0.5694 -0.4484 | |
1838 | 0.3694 -0.2564 -0.8932 | |
1839 | 12.1105 30.8774 46.0946) | |
1840 | #( 33.3400 11.0980 46.1750) ; P | |
1841 | #( 34.5130 10.2320 46.4660) ; O1P | |
1842 | #( 33.4130 12.3960 46.9340) ; O2P | |
1843 | #( 31.9810 10.3390 46.4820) ; O5* | |
1844 | #( 30.8152 11.1619 46.2003) ; C5* | |
1845 | #( 30.4519 10.9454 45.1957) ; H5* | |
1846 | #( 31.0379 12.2016 46.4400) ; H5** | |
1847 | #( 29.7081 10.7448 47.1428) ; C4* | |
1848 | #( 29.4506 9.6945 47.0059) ; H4* | |
1849 | #( 30.1045 10.9634 48.4885) ; O4* | |
1850 | #( 29.1794 11.8418 49.1490) ; C1* | |
1851 | #( 28.4388 11.2210 49.6533) ; H1* | |
1852 | #( 28.5211 12.6008 48.0367) ; C2* | |
1853 | #( 29.1947 13.3949 47.7147) ; H2** | |
1854 | #( 27.2316 13.0683 48.3134) ; O2* | |
1855 | #( 27.0851 13.3391 49.2227) ; H2* | |
1856 | #( 28.4131 11.5507 46.9391) ; C3* | |
1857 | #( 28.4451 12.0512 45.9713) ; H3* | |
1858 | #( 27.2707 10.6955 47.1097) ; O3* | |
1859 | #( 29.8751 12.7405 50.0682) ; N1 | |
1860 | #( 30.7172 13.1841 52.2328) ; N3 | |
1861 | #( 30.0617 12.3404 51.3847) ; C2 | |
1862 | #( 31.1834 14.3941 51.8297) ; C4 | |
1863 | #( 30.9913 14.8074 50.4803) ; C5 | |
1864 | #( 30.3434 13.9610 49.6548) ; C6 | |
1865 | #( 31.8090 15.1847 52.6957) ; N4 | |
1866 | #( 29.6470 11.2494 51.7616) ; O2 | |
1867 | #( 32.1422 16.0774 52.3606) ; H41 | |
1868 | #( 31.9392 14.8893 53.6527) ; H42 | |
1869 | #( 31.3632 15.7771 50.1491) ; H5 | |
1870 | #( 30.1742 14.2374 48.6141) ; H6 | |
1871 | )) | |
1872 | ||
1873 | (define rC10 | |
1874 | (make-constant-rC | |
1875 | #( 0.1549 0.8710 -0.4663 ; dgf-base-tfo | |
1876 | 0.6768 -0.4374 -0.5921 | |
1877 | -0.7197 -0.2239 -0.6572 | |
1878 | 25.2447 -14.1920 50.3201) | |
1879 | #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo | |
1880 | 0.0302 -0.7316 0.6811 | |
1881 | 0.3938 -0.6176 -0.6808 | |
1882 | -48.4330 26.3254 13.6383) | |
1883 | #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo | |
1884 | 0.7581 0.4893 0.4311 | |
1885 | 0.6345 -0.4010 -0.6607 | |
1886 | -31.9784 -13.4285 44.9650) | |
1887 | #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo | |
1888 | -0.6890 0.5694 -0.4484 | |
1889 | 0.3694 -0.2564 -0.8932 | |
1890 | 12.1105 30.8774 46.0946) | |
1891 | #( 33.3400 11.0980 46.1750) ; P | |
1892 | #( 34.5130 10.2320 46.4660) ; O1P | |
1893 | #( 33.4130 12.3960 46.9340) ; O2P | |
1894 | #( 31.9810 10.3390 46.4820) ; O5* | |
1895 | #( 31.8779 9.9369 47.8760) ; C5* | |
1896 | #( 31.3239 10.6931 48.4322) ; H5* | |
1897 | #( 32.8647 9.6624 48.2489) ; H5** | |
1898 | #( 31.0429 8.6773 47.9401) ; C4* | |
1899 | #( 30.0440 8.8473 47.5383) ; H4* | |
1900 | #( 31.6749 7.6351 47.2119) ; O4* | |
1901 | #( 31.9159 6.5022 48.0616) ; C1* | |
1902 | #( 31.0691 5.8243 47.9544) ; H1* | |
1903 | #( 31.9300 7.0685 49.4493) ; C2* | |
1904 | #( 32.9024 7.5288 49.6245) ; H2** | |
1905 | #( 31.5672 6.1750 50.4632) ; O2* | |
1906 | #( 31.8416 5.2663 50.3200) ; H2* | |
1907 | #( 30.8618 8.1514 49.3749) ; C3* | |
1908 | #( 31.1122 8.9396 50.0850) ; H3* | |
1909 | #( 29.5351 7.6245 49.5409) ; O3* | |
1910 | #( 33.1890 5.8629 47.7343) ; N1 | |
1911 | #( 34.4004 4.2636 46.4828) ; N3 | |
1912 | #( 33.2062 4.8497 46.7851) ; C2 | |
1913 | #( 35.5600 4.6374 47.0822) ; C4 | |
1914 | #( 35.5444 5.6751 48.0577) ; C5 | |
1915 | #( 34.3565 6.2450 48.3432) ; C6 | |
1916 | #( 36.6977 4.0305 46.7598) ; N4 | |
1917 | #( 32.1661 4.5034 46.2348) ; O2 | |
1918 | #( 37.5405 4.3347 47.2259) ; H41 | |
1919 | #( 36.7033 3.2923 46.0706) ; H42 | |
1920 | #( 36.4713 5.9811 48.5428) ; H5 | |
1921 | #( 34.2986 7.0426 49.0839) ; H6 | |
1922 | )) | |
1923 | ||
1924 | (define rCs | |
1925 | (list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10)) | |
1926 | ||
1927 | (define rG | |
1928 | (make-constant-rG | |
1929 | #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo | |
1930 | 0.2679 -0.5509 -0.7904 | |
1931 | 0.9634 0.1517 0.2209 | |
1932 | 0.0073 8.4030 0.6232) | |
1933 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
1934 | -0.0433 -0.4257 0.9038 | |
1935 | -0.5788 0.7480 0.3246 | |
1936 | 1.5227 6.9114 -7.0765) | |
1937 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
1938 | 0.4552 0.6637 0.5935 | |
1939 | -0.8042 0.0203 0.5941 | |
1940 | -6.9472 -4.1186 -5.9108) | |
1941 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
1942 | -0.8247 0.5587 -0.0878 | |
1943 | 0.0426 0.2162 0.9754 | |
1944 | 6.2694 -7.0540 3.3316) | |
1945 | #( 2.8930 8.5380 -3.3280) ; P | |
1946 | #( 1.6980 7.6960 -3.5570) ; O1P | |
1947 | #( 3.2260 9.5010 -4.4020) ; O2P | |
1948 | #( 4.1590 7.6040 -3.0340) ; O5* | |
1949 | #( 5.4550 8.2120 -2.8810) ; C5* | |
1950 | #( 5.4546 8.8508 -1.9978) ; H5* | |
1951 | #( 5.7588 8.6625 -3.8259) ; H5** | |
1952 | #( 6.4970 7.1480 -2.5980) ; C4* | |
1953 | #( 7.4896 7.5919 -2.5214) ; H4* | |
1954 | #( 6.1630 6.4860 -1.3440) ; O4* | |
1955 | #( 6.5400 5.1200 -1.4190) ; C1* | |
1956 | #( 7.2763 4.9681 -0.6297) ; H1* | |
1957 | #( 7.1940 4.8830 -2.7770) ; C2* | |
1958 | #( 6.8667 3.9183 -3.1647) ; H2** | |
1959 | #( 8.5860 5.0910 -2.6140) ; O2* | |
1960 | #( 8.9510 4.7626 -1.7890) ; H2* | |
1961 | #( 6.5720 6.0040 -3.6090) ; C3* | |
1962 | #( 5.5636 5.7066 -3.8966) ; H3* | |
1963 | #( 7.3801 6.3562 -4.7350) ; O3* | |
1964 | #( 4.7150 0.4910 -0.1360) ; N1 | |
1965 | #( 6.3490 2.1730 -0.6020) ; N3 | |
1966 | #( 5.9530 0.9650 -0.2670) ; C2 | |
1967 | #( 5.2900 2.9790 -0.8260) ; C4 | |
1968 | #( 3.9720 2.6390 -0.7330) ; C5 | |
1969 | #( 3.6770 1.3160 -0.3660) ; C6 | |
1970 | #( 6.8426 0.0056 -0.0019) ; N2 | |
1971 | #( 3.1660 3.7290 -1.0360) ; N7 | |
1972 | #( 5.3170 4.2990 -1.1930) ; N9 | |
1973 | #( 4.0100 4.6780 -1.2990) ; C8 | |
1974 | #( 2.4280 0.8450 -0.2360) ; O6 | |
1975 | #( 4.6151 -0.4677 0.1305) ; H1 | |
1976 | #( 6.6463 -0.9463 0.2729) ; H21 | |
1977 | #( 7.8170 0.2642 -0.0640) ; H22 | |
1978 | #( 3.4421 5.5744 -1.5482) ; H8 | |
1979 | )) | |
1980 | ||
1981 | (define rG01 | |
1982 | (make-constant-rG | |
1983 | #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo | |
1984 | 0.2617 -0.5567 -0.7884 | |
1985 | 0.9651 0.1473 0.2164 | |
1986 | 0.0359 8.3929 0.5532) | |
1987 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
1988 | -0.0433 -0.4257 0.9038 | |
1989 | -0.5788 0.7480 0.3246 | |
1990 | 1.5227 6.9114 -7.0765) | |
1991 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
1992 | 0.4552 0.6637 0.5935 | |
1993 | -0.8042 0.0203 0.5941 | |
1994 | -6.9472 -4.1186 -5.9108) | |
1995 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
1996 | -0.8247 0.5587 -0.0878 | |
1997 | 0.0426 0.2162 0.9754 | |
1998 | 6.2694 -7.0540 3.3316) | |
1999 | #( 2.8930 8.5380 -3.3280) ; P | |
2000 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2001 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2002 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2003 | #( 5.4352 8.2183 -2.7757) ; C5* | |
2004 | #( 5.3830 8.7883 -1.8481) ; H5* | |
2005 | #( 5.7729 8.7436 -3.6691) ; H5** | |
2006 | #( 6.4830 7.1518 -2.5252) ; C4* | |
2007 | #( 7.4749 7.5972 -2.4482) ; H4* | |
2008 | #( 6.1626 6.4620 -1.2827) ; O4* | |
2009 | #( 6.5431 5.0992 -1.3905) ; C1* | |
2010 | #( 7.2871 4.9328 -0.6114) ; H1* | |
2011 | #( 7.1852 4.8935 -2.7592) ; C2* | |
2012 | #( 6.8573 3.9363 -3.1645) ; H2** | |
2013 | #( 8.5780 5.1025 -2.6046) ; O2* | |
2014 | #( 8.9516 4.7577 -1.7902) ; H2* | |
2015 | #( 6.5522 6.0300 -3.5612) ; C3* | |
2016 | #( 5.5420 5.7356 -3.8459) ; H3* | |
2017 | #( 7.3487 6.4089 -4.6867) ; O3* | |
2018 | #( 4.7442 0.4514 -0.1390) ; N1 | |
2019 | #( 6.3687 2.1459 -0.5926) ; N3 | |
2020 | #( 5.9795 0.9335 -0.2657) ; C2 | |
2021 | #( 5.3052 2.9471 -0.8125) ; C4 | |
2022 | #( 3.9891 2.5987 -0.7230) ; C5 | |
2023 | #( 3.7016 1.2717 -0.3647) ; C6 | |
2024 | #( 6.8745 -0.0224 -0.0058) ; N2 | |
2025 | #( 3.1770 3.6859 -1.0198) ; N7 | |
2026 | #( 5.3247 4.2695 -1.1710) ; N9 | |
2027 | #( 4.0156 4.6415 -1.2759) ; C8 | |
2028 | #( 2.4553 0.7925 -0.2390) ; O6 | |
2029 | #( 4.6497 -0.5095 0.1212) ; H1 | |
2030 | #( 6.6836 -0.9771 0.2627) ; H21 | |
2031 | #( 7.8474 0.2424 -0.0653) ; H22 | |
2032 | #( 3.4426 5.5361 -1.5199) ; H8 | |
2033 | )) | |
2034 | ||
2035 | (define rG02 | |
2036 | (make-constant-rG | |
2037 | #( 0.5566 0.0449 0.8296 ; dgf-base-tfo | |
2038 | 0.5125 0.7673 -0.3854 | |
2039 | -0.6538 0.6397 0.4041 | |
2040 | -9.1161 -3.7679 -2.9968) | |
2041 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
2042 | -0.0433 -0.4257 0.9038 | |
2043 | -0.5788 0.7480 0.3246 | |
2044 | 1.5227 6.9114 -7.0765) | |
2045 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
2046 | 0.4552 0.6637 0.5935 | |
2047 | -0.8042 0.0203 0.5941 | |
2048 | -6.9472 -4.1186 -5.9108) | |
2049 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
2050 | -0.8247 0.5587 -0.0878 | |
2051 | 0.0426 0.2162 0.9754 | |
2052 | 6.2694 -7.0540 3.3316) | |
2053 | #( 2.8930 8.5380 -3.3280) ; P | |
2054 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2055 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2056 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2057 | #( 4.5778 6.6594 -4.0364) ; C5* | |
2058 | #( 4.9220 7.1963 -4.9204) ; H5* | |
2059 | #( 3.7996 5.9091 -4.1764) ; H5** | |
2060 | #( 5.7873 5.8869 -3.5482) ; C4* | |
2061 | #( 6.0405 5.0875 -4.2446) ; H4* | |
2062 | #( 6.9135 6.8036 -3.4310) ; O4* | |
2063 | #( 7.7293 6.4084 -2.3392) ; C1* | |
2064 | #( 8.7078 6.1815 -2.7624) ; H1* | |
2065 | #( 7.1305 5.1418 -1.7347) ; C2* | |
2066 | #( 7.2040 5.1982 -0.6486) ; H2** | |
2067 | #( 7.7417 4.0392 -2.3813) ; O2* | |
2068 | #( 8.6785 4.1443 -2.5630) ; H2* | |
2069 | #( 5.6666 5.2728 -2.1536) ; C3* | |
2070 | #( 5.1747 5.9805 -1.4863) ; H3* | |
2071 | #( 4.9997 4.0086 -2.1973) ; O3* | |
2072 | #( 10.3245 8.5459 1.5467) ; N1 | |
2073 | #( 9.8051 6.9432 -0.1497) ; N3 | |
2074 | #( 10.5175 7.4328 0.8408) ; C2 | |
2075 | #( 8.7523 7.7422 -0.4228) ; C4 | |
2076 | #( 8.4257 8.9060 0.2099) ; C5 | |
2077 | #( 9.2665 9.3242 1.2540) ; C6 | |
2078 | #( 11.6077 6.7966 1.2752) ; N2 | |
2079 | #( 7.2750 9.4537 -0.3428) ; N7 | |
2080 | #( 7.7962 7.5519 -1.3859) ; N9 | |
2081 | #( 6.9479 8.6157 -1.2771) ; C8 | |
2082 | #( 9.0664 10.4462 1.9610) ; O6 | |
2083 | #( 10.9838 8.7524 2.2697) ; H1 | |
2084 | #( 12.2274 7.0896 2.0170) ; H21 | |
2085 | #( 11.8502 5.9398 0.7984) ; H22 | |
2086 | #( 6.0430 8.9853 -1.7594) ; H8 | |
2087 | )) | |
2088 | ||
2089 | (define rG03 | |
2090 | (make-constant-rG | |
2091 | #( -0.5021 0.0731 0.8617 ; dgf-base-tfo | |
2092 | -0.8112 0.3054 -0.4986 | |
2093 | -0.2996 -0.9494 -0.0940 | |
2094 | 6.4273 -5.1944 -3.7807) | |
2095 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
2096 | -0.0433 -0.4257 0.9038 | |
2097 | -0.5788 0.7480 0.3246 | |
2098 | 1.5227 6.9114 -7.0765) | |
2099 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
2100 | 0.4552 0.6637 0.5935 | |
2101 | -0.8042 0.0203 0.5941 | |
2102 | -6.9472 -4.1186 -5.9108) | |
2103 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
2104 | -0.8247 0.5587 -0.0878 | |
2105 | 0.0426 0.2162 0.9754 | |
2106 | 6.2694 -7.0540 3.3316) | |
2107 | #( 2.8930 8.5380 -3.3280) ; P | |
2108 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2109 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2110 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2111 | #( 4.1214 6.7116 -1.9049) ; C5* | |
2112 | #( 3.3465 5.9610 -2.0607) ; H5* | |
2113 | #( 4.0789 7.2928 -0.9837) ; H5** | |
2114 | #( 5.4170 5.9293 -1.8186) ; C4* | |
2115 | #( 5.4506 5.3400 -0.9023) ; H4* | |
2116 | #( 5.5067 5.0417 -2.9703) ; O4* | |
2117 | #( 6.8650 4.9152 -3.3612) ; C1* | |
2118 | #( 7.1090 3.8577 -3.2603) ; H1* | |
2119 | #( 7.7152 5.7282 -2.3894) ; C2* | |
2120 | #( 8.5029 6.2356 -2.9463) ; H2** | |
2121 | #( 8.1036 4.8568 -1.3419) ; O2* | |
2122 | #( 8.3270 3.9651 -1.6184) ; H2* | |
2123 | #( 6.7003 6.7565 -1.8911) ; C3* | |
2124 | #( 6.5898 7.5329 -2.6482) ; H3* | |
2125 | #( 7.0505 7.2878 -0.6105) ; O3* | |
2126 | #( 9.6740 4.7656 -7.6614) ; N1 | |
2127 | #( 9.0739 4.3013 -5.3941) ; N3 | |
2128 | #( 9.8416 4.2192 -6.4581) ; C2 | |
2129 | #( 7.9885 5.0632 -5.6446) ; C4 | |
2130 | #( 7.6822 5.6856 -6.8194) ; C5 | |
2131 | #( 8.5831 5.5215 -7.8840) ; C6 | |
2132 | #( 10.9733 3.5117 -6.4286) ; N2 | |
2133 | #( 6.4857 6.3816 -6.7035) ; N7 | |
2134 | #( 6.9740 5.3703 -4.7760) ; N9 | |
2135 | #( 6.1133 6.1613 -5.4808) ; C8 | |
2136 | #( 8.4084 6.0747 -9.0933) ; O6 | |
2137 | #( 10.3759 4.5855 -8.3504) ; H1 | |
2138 | #( 11.6254 3.3761 -7.1879) ; H21 | |
2139 | #( 11.1917 3.0460 -5.5593) ; H22 | |
2140 | #( 5.1705 6.6830 -5.3167) ; H8 | |
2141 | )) | |
2142 | ||
2143 | (define rG04 | |
2144 | (make-constant-rG | |
2145 | #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo | |
2146 | 0.8304 -0.5567 -0.0237 | |
2147 | 0.1267 0.1473 0.9809 | |
2148 | -0.5075 8.3929 0.2229) | |
2149 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
2150 | -0.0433 -0.4257 0.9038 | |
2151 | -0.5788 0.7480 0.3246 | |
2152 | 1.5227 6.9114 -7.0765) | |
2153 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
2154 | 0.4552 0.6637 0.5935 | |
2155 | -0.8042 0.0203 0.5941 | |
2156 | -6.9472 -4.1186 -5.9108) | |
2157 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
2158 | -0.8247 0.5587 -0.0878 | |
2159 | 0.0426 0.2162 0.9754 | |
2160 | 6.2694 -7.0540 3.3316) | |
2161 | #( 2.8930 8.5380 -3.3280) ; P | |
2162 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2163 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2164 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2165 | #( 5.4352 8.2183 -2.7757) ; C5* | |
2166 | #( 5.3830 8.7883 -1.8481) ; H5* | |
2167 | #( 5.7729 8.7436 -3.6691) ; H5** | |
2168 | #( 6.4830 7.1518 -2.5252) ; C4* | |
2169 | #( 7.4749 7.5972 -2.4482) ; H4* | |
2170 | #( 6.1626 6.4620 -1.2827) ; O4* | |
2171 | #( 6.5431 5.0992 -1.3905) ; C1* | |
2172 | #( 7.2871 4.9328 -0.6114) ; H1* | |
2173 | #( 7.1852 4.8935 -2.7592) ; C2* | |
2174 | #( 6.8573 3.9363 -3.1645) ; H2** | |
2175 | #( 8.5780 5.1025 -2.6046) ; O2* | |
2176 | #( 8.9516 4.7577 -1.7902) ; H2* | |
2177 | #( 6.5522 6.0300 -3.5612) ; C3* | |
2178 | #( 5.5420 5.7356 -3.8459) ; H3* | |
2179 | #( 7.3487 6.4089 -4.6867) ; O3* | |
2180 | #( 3.6343 2.6680 2.0783) ; N1 | |
2181 | #( 5.4505 3.9805 1.2446) ; N3 | |
2182 | #( 4.7540 3.3816 2.1851) ; C2 | |
2183 | #( 4.8805 3.7951 0.0354) ; C4 | |
2184 | #( 3.7416 3.0925 -0.2305) ; C5 | |
2185 | #( 3.0873 2.4980 0.8606) ; C6 | |
2186 | #( 5.1433 3.4373 3.4609) ; N2 | |
2187 | #( 3.4605 3.1184 -1.5906) ; N7 | |
2188 | #( 5.3247 4.2695 -1.1710) ; N9 | |
2189 | #( 4.4244 3.8244 -2.0953) ; C8 | |
2190 | #( 1.9600 1.7805 0.7462) ; O6 | |
2191 | #( 3.2489 2.2879 2.9191) ; H1 | |
2192 | #( 4.6785 3.0243 4.2568) ; H21 | |
2193 | #( 5.9823 3.9654 3.6539) ; H22 | |
2194 | #( 4.2675 3.8876 -3.1721) ; H8 | |
2195 | )) | |
2196 | ||
2197 | (define rG05 | |
2198 | (make-constant-rG | |
2199 | #( -0.5891 0.0449 0.8068 ; dgf-base-tfo | |
2200 | 0.5375 0.7673 0.3498 | |
2201 | -0.6034 0.6397 -0.4762 | |
2202 | -0.3019 -3.7679 -9.5913) | |
2203 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
2204 | -0.0433 -0.4257 0.9038 | |
2205 | -0.5788 0.7480 0.3246 | |
2206 | 1.5227 6.9114 -7.0765) | |
2207 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
2208 | 0.4552 0.6637 0.5935 | |
2209 | -0.8042 0.0203 0.5941 | |
2210 | -6.9472 -4.1186 -5.9108) | |
2211 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
2212 | -0.8247 0.5587 -0.0878 | |
2213 | 0.0426 0.2162 0.9754 | |
2214 | 6.2694 -7.0540 3.3316) | |
2215 | #( 2.8930 8.5380 -3.3280) ; P | |
2216 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2217 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2218 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2219 | #( 4.5778 6.6594 -4.0364) ; C5* | |
2220 | #( 4.9220 7.1963 -4.9204) ; H5* | |
2221 | #( 3.7996 5.9091 -4.1764) ; H5** | |
2222 | #( 5.7873 5.8869 -3.5482) ; C4* | |
2223 | #( 6.0405 5.0875 -4.2446) ; H4* | |
2224 | #( 6.9135 6.8036 -3.4310) ; O4* | |
2225 | #( 7.7293 6.4084 -2.3392) ; C1* | |
2226 | #( 8.7078 6.1815 -2.7624) ; H1* | |
2227 | #( 7.1305 5.1418 -1.7347) ; C2* | |
2228 | #( 7.2040 5.1982 -0.6486) ; H2** | |
2229 | #( 7.7417 4.0392 -2.3813) ; O2* | |
2230 | #( 8.6785 4.1443 -2.5630) ; H2* | |
2231 | #( 5.6666 5.2728 -2.1536) ; C3* | |
2232 | #( 5.1747 5.9805 -1.4863) ; H3* | |
2233 | #( 4.9997 4.0086 -2.1973) ; O3* | |
2234 | #( 10.2594 10.6774 -1.0056) ; N1 | |
2235 | #( 9.7528 8.7080 -2.2631) ; N3 | |
2236 | #( 10.4471 9.7876 -1.9791) ; C2 | |
2237 | #( 8.7271 8.5575 -1.3991) ; C4 | |
2238 | #( 8.4100 9.3803 -0.3580) ; C5 | |
2239 | #( 9.2294 10.5030 -0.1574) ; C6 | |
2240 | #( 11.5110 10.1256 -2.7114) ; N2 | |
2241 | #( 7.2891 8.9068 0.3121) ; N7 | |
2242 | #( 7.7962 7.5519 -1.3859) ; N9 | |
2243 | #( 6.9702 7.8292 -0.3353) ; C8 | |
2244 | #( 9.0349 11.3951 0.8250) ; O6 | |
2245 | #( 10.9013 11.4422 -0.9512) ; H1 | |
2246 | #( 12.1031 10.9341 -2.5861) ; H21 | |
2247 | #( 11.7369 9.5180 -3.4859) ; H22 | |
2248 | #( 6.0888 7.3990 0.1403) ; H8 | |
2249 | )) | |
2250 | ||
2251 | (define rG06 | |
2252 | (make-constant-rG | |
2253 | #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo | |
2254 | 0.1912 0.3054 -0.9328 | |
2255 | -0.0141 -0.9494 -0.3137 | |
2256 | 5.7506 -5.1944 4.7470) | |
2257 | #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo | |
2258 | -0.0433 -0.4257 0.9038 | |
2259 | -0.5788 0.7480 0.3246 | |
2260 | 1.5227 6.9114 -7.0765) | |
2261 | #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo | |
2262 | 0.4552 0.6637 0.5935 | |
2263 | -0.8042 0.0203 0.5941 | |
2264 | -6.9472 -4.1186 -5.9108) | |
2265 | #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo | |
2266 | -0.8247 0.5587 -0.0878 | |
2267 | 0.0426 0.2162 0.9754 | |
2268 | 6.2694 -7.0540 3.3316) | |
2269 | #( 2.8930 8.5380 -3.3280) ; P | |
2270 | #( 1.6980 7.6960 -3.5570) ; O1P | |
2271 | #( 3.2260 9.5010 -4.4020) ; O2P | |
2272 | #( 4.1590 7.6040 -3.0340) ; O5* | |
2273 | #( 4.1214 6.7116 -1.9049) ; C5* | |
2274 | #( 3.3465 5.9610 -2.0607) ; H5* | |
2275 | #( 4.0789 7.2928 -0.9837) ; H5** | |
2276 | #( 5.4170 5.9293 -1.8186) ; C4* | |
2277 | #( 5.4506 5.3400 -0.9023) ; H4* | |
2278 | #( 5.5067 5.0417 -2.9703) ; O4* | |
2279 | #( 6.8650 4.9152 -3.3612) ; C1* | |
2280 | #( 7.1090 3.8577 -3.2603) ; H1* | |
2281 | #( 7.7152 5.7282 -2.3894) ; C2* | |
2282 | #( 8.5029 6.2356 -2.9463) ; H2** | |
2283 | #( 8.1036 4.8568 -1.3419) ; O2* | |
2284 | #( 8.3270 3.9651 -1.6184) ; H2* | |
2285 | #( 6.7003 6.7565 -1.8911) ; C3* | |
2286 | #( 6.5898 7.5329 -2.6482) ; H3* | |
2287 | #( 7.0505 7.2878 -0.6105) ; O3* | |
2288 | #( 6.6624 3.5061 -8.2986) ; N1 | |
2289 | #( 6.5810 3.2570 -5.9221) ; N3 | |
2290 | #( 6.5151 2.8263 -7.1625) ; C2 | |
2291 | #( 6.8364 4.5817 -5.8882) ; C4 | |
2292 | #( 7.0116 5.4064 -6.9609) ; C5 | |
2293 | #( 6.9173 4.8260 -8.2361) ; C6 | |
2294 | #( 6.2717 1.5402 -7.4250) ; N2 | |
2295 | #( 7.2573 6.7070 -6.5394) ; N7 | |
2296 | #( 6.9740 5.3703 -4.7760) ; N9 | |
2297 | #( 7.2238 6.6275 -5.2453) ; C8 | |
2298 | #( 7.0668 5.5163 -9.3763) ; O6 | |
2299 | #( 6.5754 2.9964 -9.1545) ; H1 | |
2300 | #( 6.1908 1.1105 -8.3354) ; H21 | |
2301 | #( 6.1346 0.9352 -6.6280) ; H22 | |
2302 | #( 7.4108 7.6227 -4.8418) ; H8 | |
2303 | )) | |
2304 | ||
2305 | (define rG07 | |
2306 | (make-constant-rG | |
2307 | #( 0.0894 -0.6059 0.7905 ; dgf-base-tfo | |
2308 | -0.6810 0.5420 0.4924 | |
2309 | -0.7268 -0.5824 -0.3642 | |
2310 | 34.1424 45.9610 -11.8600) | |
2311 | #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo | |
2312 | -0.0427 0.2409 -0.9696 | |
2313 | 0.5010 -0.8345 -0.2294 | |
2314 | 4.0167 54.5377 12.4779) | |
2315 | #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo | |
2316 | -0.2867 -0.7872 -0.5460 | |
2317 | 0.8834 0.0032 -0.4686 | |
2318 | -52.9020 18.6313 -0.6709) | |
2319 | #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo | |
2320 | 0.9040 -0.4236 -0.0582 | |
2321 | -0.1007 -0.0786 -0.9918 | |
2322 | -7.6624 -25.2080 49.5181) | |
2323 | #( 31.3810 0.1400 47.5810) ; P | |
2324 | #( 29.9860 0.6630 47.6290) ; O1P | |
2325 | #( 31.7210 -0.6460 48.8090) ; O2P | |
2326 | #( 32.4940 1.2540 47.2740) ; O5* | |
2327 | #( 33.8709 0.7918 47.2113) ; C5* | |
2328 | #( 34.1386 0.5870 46.1747) ; H5* | |
2329 | #( 34.0186 -0.0095 47.9353) ; H5** | |
2330 | #( 34.7297 1.9687 47.6685) ; C4* | |
2331 | #( 35.7723 1.6845 47.8113) ; H4* | |
2332 | #( 34.6455 2.9768 46.6660) ; O4* | |
2333 | #( 34.1690 4.1829 47.2627) ; C1* | |
2334 | #( 35.0437 4.7633 47.5560) ; H1* | |
2335 | #( 33.4145 3.7532 48.4954) ; C2* | |
2336 | #( 32.4340 3.3797 48.2001) ; H2** | |
2337 | #( 33.3209 4.6953 49.5217) ; O2* | |
2338 | #( 33.2374 5.6059 49.2295) ; H2* | |
2339 | #( 34.2724 2.5970 48.9773) ; C3* | |
2340 | #( 33.6373 1.8935 49.5157) ; H3* | |
2341 | #( 35.3453 3.1884 49.7285) ; O3* | |
2342 | #( 34.0511 7.8930 43.7791) ; N1 | |
2343 | #( 34.9937 6.3369 45.3199) ; N3 | |
2344 | #( 35.0882 7.3126 44.4200) ; C2 | |
2345 | #( 33.7190 5.9650 45.5374) ; C4 | |
2346 | #( 32.5845 6.4770 44.9458) ; C5 | |
2347 | #( 32.7430 7.5179 43.9914) ; C6 | |
2348 | #( 36.3030 7.7827 44.1036) ; N2 | |
2349 | #( 31.4499 5.8335 45.4368) ; N7 | |
2350 | #( 33.2760 4.9817 46.4043) ; N9 | |
2351 | #( 31.9235 4.9639 46.2934) ; C8 | |
2352 | #( 31.8602 8.1000 43.3695) ; O6 | |
2353 | #( 34.2623 8.6223 43.1283) ; H1 | |
2354 | #( 36.5188 8.5081 43.4347) ; H21 | |
2355 | #( 37.0888 7.3524 44.5699) ; H22 | |
2356 | #( 31.0815 4.4201 46.7218) ; H8 | |
2357 | )) | |
2358 | ||
2359 | (define rG08 | |
2360 | (make-constant-rG | |
2361 | #( 0.2224 0.6335 0.7411 ; dgf-base-tfo | |
2362 | -0.3644 -0.6510 0.6659 | |
2363 | 0.9043 -0.4181 0.0861 | |
2364 | -47.6824 -0.5823 -31.7554) | |
2365 | #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo | |
2366 | -0.0427 0.2409 -0.9696 | |
2367 | 0.5010 -0.8345 -0.2294 | |
2368 | 4.0167 54.5377 12.4779) | |
2369 | #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo | |
2370 | -0.2867 -0.7872 -0.5460 | |
2371 | 0.8834 0.0032 -0.4686 | |
2372 | -52.9020 18.6313 -0.6709) | |
2373 | #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo | |
2374 | 0.9040 -0.4236 -0.0582 | |
2375 | -0.1007 -0.0786 -0.9918 | |
2376 | -7.6624 -25.2080 49.5181) | |
2377 | #( 31.3810 0.1400 47.5810) ; P | |
2378 | #( 29.9860 0.6630 47.6290) ; O1P | |
2379 | #( 31.7210 -0.6460 48.8090) ; O2P | |
2380 | #( 32.4940 1.2540 47.2740) ; O5* | |
2381 | #( 32.5924 2.3488 48.2255) ; C5* | |
2382 | #( 33.3674 2.1246 48.9584) ; H5* | |
2383 | #( 31.5994 2.5917 48.6037) ; H5** | |
2384 | #( 33.0722 3.5577 47.4258) ; C4* | |
2385 | #( 33.0310 4.4778 48.0089) ; H4* | |
2386 | #( 34.4173 3.3055 47.0316) ; O4* | |
2387 | #( 34.5056 3.3910 45.6094) ; C1* | |
2388 | #( 34.7881 4.4152 45.3663) ; H1* | |
2389 | #( 33.1122 3.1198 45.1010) ; C2* | |
2390 | #( 32.9230 2.0469 45.1369) ; H2** | |
2391 | #( 32.7946 3.6590 43.8529) ; O2* | |
2392 | #( 33.5170 3.6707 43.2207) ; H2* | |
2393 | #( 32.2730 3.8173 46.1566) ; C3* | |
2394 | #( 31.3094 3.3123 46.2244) ; H3* | |
2395 | #( 32.2391 5.2039 45.7807) ; O3* | |
2396 | #( 39.3337 2.7157 44.1441) ; N1 | |
2397 | #( 37.4430 3.8242 45.0824) ; N3 | |
2398 | #( 38.7276 3.7646 44.7403) ; C2 | |
2399 | #( 36.7791 2.6963 44.7704) ; C4 | |
2400 | #( 37.2860 1.5653 44.1678) ; C5 | |
2401 | #( 38.6647 1.5552 43.8235) ; C6 | |
2402 | #( 39.5123 4.8216 44.9936) ; N2 | |
2403 | #( 36.2829 0.6110 44.0078) ; N7 | |
2404 | #( 35.4394 2.4314 44.9931) ; N9 | |
2405 | #( 35.2180 1.1815 44.5128) ; C8 | |
2406 | #( 39.2907 0.6514 43.2796) ; O6 | |
2407 | #( 40.3076 2.8048 43.9352) ; H1 | |
2408 | #( 40.4994 4.9066 44.7977) ; H21 | |
2409 | #( 39.0738 5.6108 45.4464) ; H22 | |
2410 | #( 34.3856 0.4842 44.4185) ; H8 | |
2411 | )) | |
2412 | ||
2413 | (define rG09 | |
2414 | (make-constant-rG | |
2415 | #( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo | |
2416 | -0.1050 -0.3598 0.9271 | |
2417 | -0.2196 0.9176 0.3312 | |
2418 | 45.6217 -38.9484 -12.3208) | |
2419 | #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo | |
2420 | -0.0427 0.2409 -0.9696 | |
2421 | 0.5010 -0.8345 -0.2294 | |
2422 | 4.0167 54.5377 12.4779) | |
2423 | #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo | |
2424 | -0.2867 -0.7872 -0.5460 | |
2425 | 0.8834 0.0032 -0.4686 | |
2426 | -52.9020 18.6313 -0.6709) | |
2427 | #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo | |
2428 | 0.9040 -0.4236 -0.0582 | |
2429 | -0.1007 -0.0786 -0.9918 | |
2430 | -7.6624 -25.2080 49.5181) | |
2431 | #( 31.3810 0.1400 47.5810) ; P | |
2432 | #( 29.9860 0.6630 47.6290) ; O1P | |
2433 | #( 31.7210 -0.6460 48.8090) ; O2P | |
2434 | #( 32.4940 1.2540 47.2740) ; O5* | |
2435 | #( 33.8709 0.7918 47.2113) ; C5* | |
2436 | #( 34.1386 0.5870 46.1747) ; H5* | |
2437 | #( 34.0186 -0.0095 47.9353) ; H5** | |
2438 | #( 34.7297 1.9687 47.6685) ; C4* | |
2439 | #( 34.5880 2.8482 47.0404) ; H4* | |
2440 | #( 34.3575 2.2770 49.0081) ; O4* | |
2441 | #( 35.5157 2.1993 49.8389) ; C1* | |
2442 | #( 35.9424 3.2010 49.8893) ; H1* | |
2443 | #( 36.4701 1.2820 49.1169) ; C2* | |
2444 | #( 36.1545 0.2498 49.2683) ; H2** | |
2445 | #( 37.8262 1.4547 49.4008) ; O2* | |
2446 | #( 38.0227 1.6945 50.3094) ; H2* | |
2447 | #( 36.2242 1.6797 47.6725) ; C3* | |
2448 | #( 36.4297 0.8197 47.0351) ; H3* | |
2449 | #( 37.0289 2.8480 47.4426) ; O3* | |
2450 | #( 34.3005 3.5042 54.6070) ; N1 | |
2451 | #( 34.7693 3.7936 52.2874) ; N3 | |
2452 | #( 34.4484 4.2541 53.4939) ; C2 | |
2453 | #( 34.9354 2.4584 52.2785) ; C4 | |
2454 | #( 34.8092 1.5915 53.3422) ; C5 | |
2455 | #( 34.4646 2.1367 54.6085) ; C6 | |
2456 | #( 34.2514 5.5708 53.6503) ; N2 | |
2457 | #( 35.0641 0.2835 52.9337) ; N7 | |
2458 | #( 35.2669 1.6690 51.1915) ; N9 | |
2459 | #( 35.3288 0.3954 51.6563) ; C8 | |
2460 | #( 34.3151 1.5317 55.6650) ; O6 | |
2461 | #( 34.0623 3.9797 55.4539) ; H1 | |
2462 | #( 33.9950 6.0502 54.5016) ; H21 | |
2463 | #( 34.3512 6.1432 52.8242) ; H22 | |
2464 | #( 35.5414 -0.6006 51.2679) ; H8 | |
2465 | )) | |
2466 | ||
2467 | (define rG10 | |
2468 | (make-constant-rG | |
2469 | #( -0.0980 -0.9723 0.2122 ; dgf-base-tfo | |
2470 | -0.9731 0.1383 0.1841 | |
2471 | -0.2083 -0.1885 -0.9597 | |
2472 | 17.8469 38.8265 37.0475) | |
2473 | #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo | |
2474 | -0.0427 0.2409 -0.9696 | |
2475 | 0.5010 -0.8345 -0.2294 | |
2476 | 4.0167 54.5377 12.4779) | |
2477 | #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo | |
2478 | -0.2867 -0.7872 -0.5460 | |
2479 | 0.8834 0.0032 -0.4686 | |
2480 | -52.9020 18.6313 -0.6709) | |
2481 | #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo | |
2482 | 0.9040 -0.4236 -0.0582 | |
2483 | -0.1007 -0.0786 -0.9918 | |
2484 | -7.6624 -25.2080 49.5181) | |
2485 | #( 31.3810 0.1400 47.5810) ; P | |
2486 | #( 29.9860 0.6630 47.6290) ; O1P | |
2487 | #( 31.7210 -0.6460 48.8090) ; O2P | |
2488 | #( 32.4940 1.2540 47.2740) ; O5* | |
2489 | #( 32.5924 2.3488 48.2255) ; C5* | |
2490 | #( 33.3674 2.1246 48.9584) ; H5* | |
2491 | #( 31.5994 2.5917 48.6037) ; H5** | |
2492 | #( 33.0722 3.5577 47.4258) ; C4* | |
2493 | #( 34.0333 3.3761 46.9447) ; H4* | |
2494 | #( 32.0890 3.8338 46.4332) ; O4* | |
2495 | #( 31.6377 5.1787 46.5914) ; C1* | |
2496 | #( 32.2499 5.8016 45.9392) ; H1* | |
2497 | #( 31.9167 5.5319 48.0305) ; C2* | |
2498 | #( 31.1507 5.0820 48.6621) ; H2** | |
2499 | #( 32.0865 6.8890 48.3114) ; O2* | |
2500 | #( 31.5363 7.4819 47.7942) ; H2* | |
2501 | #( 33.2398 4.8224 48.2563) ; C3* | |
2502 | #( 33.3166 4.5570 49.3108) ; H3* | |
2503 | #( 34.2528 5.7056 47.7476) ; O3* | |
2504 | #( 28.2782 6.3049 42.9364) ; N1 | |
2505 | #( 30.4001 5.8547 43.9258) ; N3 | |
2506 | #( 29.6195 6.1568 42.8913) ; C2 | |
2507 | #( 29.7005 5.7006 45.0649) ; C4 | |
2508 | #( 28.3383 5.8221 45.2343) ; C5 | |
2509 | #( 27.5519 6.1461 44.0958) ; C6 | |
2510 | #( 30.1838 6.3385 41.6890) ; N2 | |
2511 | #( 27.9936 5.5926 46.5651) ; N7 | |
2512 | #( 30.2046 5.3825 46.3136) ; N9 | |
2513 | #( 29.1371 5.3398 47.1506) ; C8 | |
2514 | #( 26.3361 6.3024 44.0495) ; O6 | |
2515 | #( 27.8122 6.5394 42.0833) ; H1 | |
2516 | #( 29.7125 6.5595 40.8235) ; H21 | |
2517 | #( 31.1859 6.2231 41.6389) ; H22 | |
2518 | #( 28.9406 5.1504 48.2059) ; H8 | |
2519 | )) | |
2520 | ||
2521 | (define rGs | |
2522 | (list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10)) | |
2523 | ||
2524 | (define rU | |
2525 | (make-constant-rU | |
2526 | #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo | |
2527 | -0.2669 0.5761 0.7726 | |
2528 | -0.9631 -0.1296 -0.2361 | |
2529 | 0.1584 8.3434 0.5434) | |
2530 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2531 | 0.0649 0.4366 -0.8973 | |
2532 | 0.5521 -0.7648 -0.3322 | |
2533 | 1.6833 6.8060 -7.0011) | |
2534 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2535 | -0.4628 -0.6450 -0.6082 | |
2536 | 0.8168 -0.0436 -0.5753 | |
2537 | -6.8179 -3.9778 -5.9887) | |
2538 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2539 | 0.8103 -0.5790 0.0906 | |
2540 | -0.0255 -0.1894 -0.9816 | |
2541 | 6.1203 -7.1051 3.1984) | |
2542 | #( 2.6760 -8.4960 3.2880) ; P | |
2543 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2544 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2545 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2546 | #( 5.2430 -8.2420 2.8260) ; C5* | |
2547 | #( 5.1974 -8.8497 1.9223) ; H5* | |
2548 | #( 5.5548 -8.7348 3.7469) ; H5** | |
2549 | #( 6.3140 -7.2060 2.5510) ; C4* | |
2550 | #( 7.2954 -7.6762 2.4898) ; H4* | |
2551 | #( 6.0140 -6.5420 1.2890) ; O4* | |
2552 | #( 6.4190 -5.1840 1.3620) ; C1* | |
2553 | #( 7.1608 -5.0495 0.5747) ; H1* | |
2554 | #( 7.0760 -4.9560 2.7270) ; C2* | |
2555 | #( 6.7770 -3.9803 3.1099) ; H2** | |
2556 | #( 8.4500 -5.1930 2.5810) ; O2* | |
2557 | #( 8.8309 -4.8755 1.7590) ; H2* | |
2558 | #( 6.4060 -6.0590 3.5580) ; C3* | |
2559 | #( 5.4021 -5.7313 3.8281) ; H3* | |
2560 | #( 7.1570 -6.4240 4.7070) ; O3* | |
2561 | #( 5.2170 -4.3260 1.1690) ; N1 | |
2562 | #( 4.2960 -2.2560 0.6290) ; N3 | |
2563 | #( 5.4330 -3.0200 0.7990) ; C2 | |
2564 | #( 2.9930 -2.6780 0.7940) ; C4 | |
2565 | #( 2.8670 -4.0630 1.1830) ; C5 | |
2566 | #( 3.9570 -4.8300 1.3550) ; C6 | |
2567 | #( 6.5470 -2.5560 0.6290) ; O2 | |
2568 | #( 2.0540 -1.9000 0.6130) ; O4 | |
2569 | #( 4.4300 -1.3020 0.3600) ; H3 | |
2570 | #( 1.9590 -4.4570 1.3250) ; H5 | |
2571 | #( 3.8460 -5.7860 1.6240) ; H6 | |
2572 | )) | |
2573 | ||
2574 | (define rU01 | |
2575 | (make-constant-rU | |
2576 | #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo | |
2577 | -0.2523 0.5817 0.7733 | |
2578 | -0.9675 -0.1404 -0.2101 | |
2579 | 0.2031 8.3874 0.4228) | |
2580 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2581 | 0.0649 0.4366 -0.8973 | |
2582 | 0.5521 -0.7648 -0.3322 | |
2583 | 1.6833 6.8060 -7.0011) | |
2584 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2585 | -0.4628 -0.6450 -0.6082 | |
2586 | 0.8168 -0.0436 -0.5753 | |
2587 | -6.8179 -3.9778 -5.9887) | |
2588 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2589 | 0.8103 -0.5790 0.0906 | |
2590 | -0.0255 -0.1894 -0.9816 | |
2591 | 6.1203 -7.1051 3.1984) | |
2592 | #( 2.6760 -8.4960 3.2880) ; P | |
2593 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2594 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2595 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2596 | #( 5.2416 -8.2422 2.8181) ; C5* | |
2597 | #( 5.2050 -8.8128 1.8901) ; H5* | |
2598 | #( 5.5368 -8.7738 3.7227) ; H5** | |
2599 | #( 6.3232 -7.2037 2.6002) ; C4* | |
2600 | #( 7.3048 -7.6757 2.5577) ; H4* | |
2601 | #( 6.0635 -6.5092 1.3456) ; O4* | |
2602 | #( 6.4697 -5.1547 1.4629) ; C1* | |
2603 | #( 7.2354 -5.0043 0.7018) ; H1* | |
2604 | #( 7.0856 -4.9610 2.8521) ; C2* | |
2605 | #( 6.7777 -3.9935 3.2487) ; H2** | |
2606 | #( 8.4627 -5.1992 2.7423) ; O2* | |
2607 | #( 8.8693 -4.8638 1.9399) ; H2* | |
2608 | #( 6.3877 -6.0809 3.6362) ; C3* | |
2609 | #( 5.3770 -5.7562 3.8834) ; H3* | |
2610 | #( 7.1024 -6.4754 4.7985) ; O3* | |
2611 | #( 5.2764 -4.2883 1.2538) ; N1 | |
2612 | #( 4.3777 -2.2062 0.7229) ; N3 | |
2613 | #( 5.5069 -2.9779 0.9088) ; C2 | |
2614 | #( 3.0693 -2.6246 0.8500) ; C4 | |
2615 | #( 2.9279 -4.0146 1.2149) ; C5 | |
2616 | #( 4.0101 -4.7892 1.4017) ; C6 | |
2617 | #( 6.6267 -2.5166 0.7728) ; O2 | |
2618 | #( 2.1383 -1.8396 0.6581) ; O4 | |
2619 | #( 4.5223 -1.2489 0.4716) ; H3 | |
2620 | #( 2.0151 -4.4065 1.3290) ; H5 | |
2621 | #( 3.8886 -5.7486 1.6535) ; H6 | |
2622 | )) | |
2623 | ||
2624 | (define rU02 | |
2625 | (make-constant-rU | |
2626 | #( 0.5141 0.0246 0.8574 ; dgf-base-tfo | |
2627 | -0.5547 -0.7529 0.3542 | |
2628 | 0.6542 -0.6577 -0.3734 | |
2629 | -9.1111 -3.4598 -3.2939) | |
2630 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2631 | 0.0649 0.4366 -0.8973 | |
2632 | 0.5521 -0.7648 -0.3322 | |
2633 | 1.6833 6.8060 -7.0011) | |
2634 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2635 | -0.4628 -0.6450 -0.6082 | |
2636 | 0.8168 -0.0436 -0.5753 | |
2637 | -6.8179 -3.9778 -5.9887) | |
2638 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2639 | 0.8103 -0.5790 0.0906 | |
2640 | -0.0255 -0.1894 -0.9816 | |
2641 | 6.1203 -7.1051 3.1984) | |
2642 | #( 2.6760 -8.4960 3.2880) ; P | |
2643 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2644 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2645 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2646 | #( 4.3825 -6.6585 4.0489) ; C5* | |
2647 | #( 4.6841 -7.2019 4.9443) ; H5* | |
2648 | #( 3.6189 -5.8889 4.1625) ; H5** | |
2649 | #( 5.6255 -5.9175 3.5998) ; C4* | |
2650 | #( 5.8732 -5.1228 4.3034) ; H4* | |
2651 | #( 6.7337 -6.8605 3.5222) ; O4* | |
2652 | #( 7.5932 -6.4923 2.4548) ; C1* | |
2653 | #( 8.5661 -6.2983 2.9064) ; H1* | |
2654 | #( 7.0527 -5.2012 1.8322) ; C2* | |
2655 | #( 7.1627 -5.2525 0.7490) ; H2** | |
2656 | #( 7.6666 -4.1249 2.4880) ; O2* | |
2657 | #( 8.5944 -4.2543 2.6981) ; H2* | |
2658 | #( 5.5661 -5.3029 2.2009) ; C3* | |
2659 | #( 5.0841 -6.0018 1.5172) ; H3* | |
2660 | #( 4.9062 -4.0452 2.2042) ; O3* | |
2661 | #( 7.6298 -7.6136 1.4752) ; N1 | |
2662 | #( 8.6945 -8.7046 -0.2857) ; N3 | |
2663 | #( 8.6943 -7.6514 0.6066) ; C2 | |
2664 | #( 7.7426 -9.6987 -0.3801) ; C4 | |
2665 | #( 6.6642 -9.5742 0.5722) ; C5 | |
2666 | #( 6.6391 -8.5592 1.4526) ; C6 | |
2667 | #( 9.5840 -6.8186 0.6136) ; O2 | |
2668 | #( 7.8505 -10.5925 -1.2223) ; O4 | |
2669 | #( 9.4601 -8.7514 -0.9277) ; H3 | |
2670 | #( 5.9281 -10.2509 0.5782) ; H5 | |
2671 | #( 5.8831 -8.4931 2.1028) ; H6 | |
2672 | )) | |
2673 | ||
2674 | (define rU03 | |
2675 | (make-constant-rU | |
2676 | #( -0.4993 0.0476 0.8651 ; dgf-base-tfo | |
2677 | 0.8078 -0.3353 0.4847 | |
2678 | 0.3132 0.9409 0.1290 | |
2679 | 6.2989 -5.2303 -3.8577) | |
2680 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2681 | 0.0649 0.4366 -0.8973 | |
2682 | 0.5521 -0.7648 -0.3322 | |
2683 | 1.6833 6.8060 -7.0011) | |
2684 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2685 | -0.4628 -0.6450 -0.6082 | |
2686 | 0.8168 -0.0436 -0.5753 | |
2687 | -6.8179 -3.9778 -5.9887) | |
2688 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2689 | 0.8103 -0.5790 0.0906 | |
2690 | -0.0255 -0.1894 -0.9816 | |
2691 | 6.1203 -7.1051 3.1984) | |
2692 | #( 2.6760 -8.4960 3.2880) ; P | |
2693 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2694 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2695 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2696 | #( 3.9938 -6.7042 1.9023) ; C5* | |
2697 | #( 3.2332 -5.9343 2.0319) ; H5* | |
2698 | #( 3.9666 -7.2863 0.9812) ; H5** | |
2699 | #( 5.3098 -5.9546 1.8564) ; C4* | |
2700 | #( 5.3863 -5.3702 0.9395) ; H4* | |
2701 | #( 5.3851 -5.0642 3.0076) ; O4* | |
2702 | #( 6.7315 -4.9724 3.4462) ; C1* | |
2703 | #( 7.0033 -3.9202 3.3619) ; H1* | |
2704 | #( 7.5997 -5.8018 2.4948) ; C2* | |
2705 | #( 8.3627 -6.3254 3.0707) ; H2** | |
2706 | #( 8.0410 -4.9501 1.4724) ; O2* | |
2707 | #( 8.2781 -4.0644 1.7570) ; H2* | |
2708 | #( 6.5701 -6.8129 1.9714) ; C3* | |
2709 | #( 6.4186 -7.5809 2.7299) ; H3* | |
2710 | #( 6.9357 -7.3841 0.7235) ; O3* | |
2711 | #( 6.8024 -5.4718 4.8475) ; N1 | |
2712 | #( 7.9218 -5.5700 6.8877) ; N3 | |
2713 | #( 7.8908 -5.0886 5.5944) ; C2 | |
2714 | #( 6.9789 -6.3827 7.4823) ; C4 | |
2715 | #( 5.8742 -6.7319 6.6202) ; C5 | |
2716 | #( 5.8182 -6.2769 5.3570) ; C6 | |
2717 | #( 8.7747 -4.3728 5.1568) ; O2 | |
2718 | #( 7.1154 -6.7509 8.6509) ; O4 | |
2719 | #( 8.7055 -5.3037 7.4491) ; H3 | |
2720 | #( 5.1416 -7.3178 6.9665) ; H5 | |
2721 | #( 5.0441 -6.5310 4.7784) ; H6 | |
2722 | )) | |
2723 | ||
2724 | (define rU04 | |
2725 | (make-constant-rU | |
2726 | #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo | |
2727 | -0.8129 0.5817 0.0273 | |
2728 | -0.1334 -0.1404 -0.9811 | |
2729 | -0.3279 8.3874 0.3355) | |
2730 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2731 | 0.0649 0.4366 -0.8973 | |
2732 | 0.5521 -0.7648 -0.3322 | |
2733 | 1.6833 6.8060 -7.0011) | |
2734 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2735 | -0.4628 -0.6450 -0.6082 | |
2736 | 0.8168 -0.0436 -0.5753 | |
2737 | -6.8179 -3.9778 -5.9887) | |
2738 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2739 | 0.8103 -0.5790 0.0906 | |
2740 | -0.0255 -0.1894 -0.9816 | |
2741 | 6.1203 -7.1051 3.1984) | |
2742 | #( 2.6760 -8.4960 3.2880) ; P | |
2743 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2744 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2745 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2746 | #( 5.2416 -8.2422 2.8181) ; C5* | |
2747 | #( 5.2050 -8.8128 1.8901) ; H5* | |
2748 | #( 5.5368 -8.7738 3.7227) ; H5** | |
2749 | #( 6.3232 -7.2037 2.6002) ; C4* | |
2750 | #( 7.3048 -7.6757 2.5577) ; H4* | |
2751 | #( 6.0635 -6.5092 1.3456) ; O4* | |
2752 | #( 6.4697 -5.1547 1.4629) ; C1* | |
2753 | #( 7.2354 -5.0043 0.7018) ; H1* | |
2754 | #( 7.0856 -4.9610 2.8521) ; C2* | |
2755 | #( 6.7777 -3.9935 3.2487) ; H2** | |
2756 | #( 8.4627 -5.1992 2.7423) ; O2* | |
2757 | #( 8.8693 -4.8638 1.9399) ; H2* | |
2758 | #( 6.3877 -6.0809 3.6362) ; C3* | |
2759 | #( 5.3770 -5.7562 3.8834) ; H3* | |
2760 | #( 7.1024 -6.4754 4.7985) ; O3* | |
2761 | #( 5.2764 -4.2883 1.2538) ; N1 | |
2762 | #( 3.8961 -3.0896 -0.1893) ; N3 | |
2763 | #( 5.0095 -3.8907 -0.0346) ; C2 | |
2764 | #( 3.0480 -2.6632 0.8116) ; C4 | |
2765 | #( 3.4093 -3.1310 2.1292) ; C5 | |
2766 | #( 4.4878 -3.9124 2.3088) ; C6 | |
2767 | #( 5.7005 -4.2164 -0.9842) ; O2 | |
2768 | #( 2.0800 -1.9458 0.5503) ; O4 | |
2769 | #( 3.6834 -2.7882 -1.1190) ; H3 | |
2770 | #( 2.8508 -2.8721 2.9172) ; H5 | |
2771 | #( 4.7188 -4.2247 3.2295) ; H6 | |
2772 | )) | |
2773 | ||
2774 | (define rU05 | |
2775 | (make-constant-rU | |
2776 | #( -0.6298 0.0246 0.7763 ; dgf-base-tfo | |
2777 | -0.5226 -0.7529 -0.4001 | |
2778 | 0.5746 -0.6577 0.4870 | |
2779 | -0.0208 -3.4598 -9.6882) | |
2780 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2781 | 0.0649 0.4366 -0.8973 | |
2782 | 0.5521 -0.7648 -0.3322 | |
2783 | 1.6833 6.8060 -7.0011) | |
2784 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2785 | -0.4628 -0.6450 -0.6082 | |
2786 | 0.8168 -0.0436 -0.5753 | |
2787 | -6.8179 -3.9778 -5.9887) | |
2788 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2789 | 0.8103 -0.5790 0.0906 | |
2790 | -0.0255 -0.1894 -0.9816 | |
2791 | 6.1203 -7.1051 3.1984) | |
2792 | #( 2.6760 -8.4960 3.2880) ; P | |
2793 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2794 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2795 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2796 | #( 4.3825 -6.6585 4.0489) ; C5* | |
2797 | #( 4.6841 -7.2019 4.9443) ; H5* | |
2798 | #( 3.6189 -5.8889 4.1625) ; H5** | |
2799 | #( 5.6255 -5.9175 3.5998) ; C4* | |
2800 | #( 5.8732 -5.1228 4.3034) ; H4* | |
2801 | #( 6.7337 -6.8605 3.5222) ; O4* | |
2802 | #( 7.5932 -6.4923 2.4548) ; C1* | |
2803 | #( 8.5661 -6.2983 2.9064) ; H1* | |
2804 | #( 7.0527 -5.2012 1.8322) ; C2* | |
2805 | #( 7.1627 -5.2525 0.7490) ; H2** | |
2806 | #( 7.6666 -4.1249 2.4880) ; O2* | |
2807 | #( 8.5944 -4.2543 2.6981) ; H2* | |
2808 | #( 5.5661 -5.3029 2.2009) ; C3* | |
2809 | #( 5.0841 -6.0018 1.5172) ; H3* | |
2810 | #( 4.9062 -4.0452 2.2042) ; O3* | |
2811 | #( 7.6298 -7.6136 1.4752) ; N1 | |
2812 | #( 8.5977 -9.5977 0.7329) ; N3 | |
2813 | #( 8.5951 -8.5745 1.6594) ; C2 | |
2814 | #( 7.7372 -9.7371 -0.3364) ; C4 | |
2815 | #( 6.7596 -8.6801 -0.4476) ; C5 | |
2816 | #( 6.7338 -7.6721 0.4408) ; C6 | |
2817 | #( 9.3993 -8.5377 2.5743) ; O2 | |
2818 | #( 7.8374 -10.6990 -1.1008) ; O4 | |
2819 | #( 9.2924 -10.3081 0.8477) ; H3 | |
2820 | #( 6.0932 -8.6982 -1.1929) ; H5 | |
2821 | #( 6.0481 -6.9515 0.3446) ; H6 | |
2822 | )) | |
2823 | ||
2824 | (define rU06 | |
2825 | (make-constant-rU | |
2826 | #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo | |
2827 | -0.1792 -0.3353 0.9249 | |
2828 | -0.0141 0.9409 0.3384 | |
2829 | 5.7793 -5.2303 4.5997) | |
2830 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
2831 | 0.0649 0.4366 -0.8973 | |
2832 | 0.5521 -0.7648 -0.3322 | |
2833 | 1.6833 6.8060 -7.0011) | |
2834 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
2835 | -0.4628 -0.6450 -0.6082 | |
2836 | 0.8168 -0.0436 -0.5753 | |
2837 | -6.8179 -3.9778 -5.9887) | |
2838 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
2839 | 0.8103 -0.5790 0.0906 | |
2840 | -0.0255 -0.1894 -0.9816 | |
2841 | 6.1203 -7.1051 3.1984) | |
2842 | #( 2.6760 -8.4960 3.2880) ; P | |
2843 | #( 1.4950 -7.6230 3.4770) ; O1P | |
2844 | #( 2.9490 -9.4640 4.3740) ; O2P | |
2845 | #( 3.9730 -7.5950 3.0340) ; O5* | |
2846 | #( 3.9938 -6.7042 1.9023) ; C5* | |
2847 | #( 3.2332 -5.9343 2.0319) ; H5* | |
2848 | #( 3.9666 -7.2863 0.9812) ; H5** | |
2849 | #( 5.3098 -5.9546 1.8564) ; C4* | |
2850 | #( 5.3863 -5.3702 0.9395) ; H4* | |
2851 | #( 5.3851 -5.0642 3.0076) ; O4* | |
2852 | #( 6.7315 -4.9724 3.4462) ; C1* | |
2853 | #( 7.0033 -3.9202 3.3619) ; H1* | |
2854 | #( 7.5997 -5.8018 2.4948) ; C2* | |
2855 | #( 8.3627 -6.3254 3.0707) ; H2** | |
2856 | #( 8.0410 -4.9501 1.4724) ; O2* | |
2857 | #( 8.2781 -4.0644 1.7570) ; H2* | |
2858 | #( 6.5701 -6.8129 1.9714) ; C3* | |
2859 | #( 6.4186 -7.5809 2.7299) ; H3* | |
2860 | #( 6.9357 -7.3841 0.7235) ; O3* | |
2861 | #( 6.8024 -5.4718 4.8475) ; N1 | |
2862 | #( 6.6920 -5.0495 7.1354) ; N3 | |
2863 | #( 6.6201 -4.5500 5.8506) ; C2 | |
2864 | #( 6.9254 -6.3614 7.4926) ; C4 | |
2865 | #( 7.1046 -7.2543 6.3718) ; C5 | |
2866 | #( 7.0391 -6.7951 5.1106) ; C6 | |
2867 | #( 6.4083 -3.3696 5.6340) ; O2 | |
2868 | #( 6.9679 -6.6901 8.6800) ; O4 | |
2869 | #( 6.5626 -4.3957 7.8812) ; H3 | |
2870 | #( 7.2781 -8.2254 6.5350) ; H5 | |
2871 | #( 7.1657 -7.4312 4.3503) ; H6 | |
2872 | )) | |
2873 | ||
2874 | (define rU07 | |
2875 | (make-constant-rU | |
2876 | #( -0.9434 0.3172 0.0971 ; dgf-base-tfo | |
2877 | 0.2294 0.4125 0.8816 | |
2878 | 0.2396 0.8539 -0.4619 | |
2879 | 8.3625 -52.7147 1.3745) | |
2880 | #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo | |
2881 | -0.8297 0.4733 -0.2959 | |
2882 | 0.4850 0.8737 0.0379 | |
2883 | -14.7774 -45.2464 21.9088) | |
2884 | #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo | |
2885 | -0.5932 -0.6591 0.4624 | |
2886 | -0.7980 0.4055 -0.4458 | |
2887 | 43.7634 4.3296 28.4890) | |
2888 | #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo | |
2889 | 0.6803 0.3317 0.6536 | |
2890 | -0.1673 -0.7979 0.5791 | |
2891 | -17.1858 41.4390 -27.0751) | |
2892 | #( 21.3880 15.0780 45.5770) ; P | |
2893 | #( 21.9980 14.5500 46.8210) ; O1P | |
2894 | #( 21.1450 14.0270 44.5420) ; O2P | |
2895 | #( 22.1250 16.3600 44.9460) ; O5* | |
2896 | #( 21.5037 16.8594 43.7323) ; C5* | |
2897 | #( 20.8147 17.6663 43.9823) ; H5* | |
2898 | #( 21.1086 16.0230 43.1557) ; H5** | |
2899 | #( 22.5654 17.4874 42.8616) ; C4* | |
2900 | #( 22.1584 17.7243 41.8785) ; H4* | |
2901 | #( 23.0557 18.6826 43.4751) ; O4* | |
2902 | #( 24.4788 18.6151 43.6455) ; C1* | |
2903 | #( 24.9355 19.0840 42.7739) ; H1* | |
2904 | #( 24.7958 17.1427 43.6474) ; C2* | |
2905 | #( 24.5652 16.7400 44.6336) ; H2** | |
2906 | #( 26.1041 16.8773 43.2455) ; O2* | |
2907 | #( 26.7516 17.5328 43.5149) ; H2* | |
2908 | #( 23.8109 16.5979 42.6377) ; C3* | |
2909 | #( 23.5756 15.5686 42.9084) ; H3* | |
2910 | #( 24.2890 16.7447 41.2729) ; O3* | |
2911 | #( 24.9420 19.2174 44.8923) ; N1 | |
2912 | #( 25.2655 20.5636 44.8883) ; N3 | |
2913 | #( 25.1663 21.2219 43.8561) ; C2 | |
2914 | #( 25.6911 21.1219 46.0494) ; C4 | |
2915 | #( 25.8051 20.4068 47.2048) ; C5 | |
2916 | #( 26.2093 20.9962 48.2534) ; C6 | |
2917 | #( 25.4692 19.0221 47.2053) ; O2 | |
2918 | #( 25.0502 18.4827 46.0370) ; O4 | |
2919 | #( 25.9599 22.1772 46.0966) ; H3 | |
2920 | #( 25.5545 18.4409 48.1234) ; H5 | |
2921 | #( 24.7854 17.4265 45.9883) ; H6 | |
2922 | )) | |
2923 | ||
2924 | (define rU08 | |
2925 | (make-constant-rU | |
2926 | #( -0.0080 -0.7928 0.6094 ; dgf-base-tfo | |
2927 | -0.7512 0.4071 0.5197 | |
2928 | -0.6601 -0.4536 -0.5988 | |
2929 | 44.1482 30.7036 2.1088) | |
2930 | #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo | |
2931 | -0.8297 0.4733 -0.2959 | |
2932 | 0.4850 0.8737 0.0379 | |
2933 | -14.7774 -45.2464 21.9088) | |
2934 | #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo | |
2935 | -0.5932 -0.6591 0.4624 | |
2936 | -0.7980 0.4055 -0.4458 | |
2937 | 43.7634 4.3296 28.4890) | |
2938 | #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo | |
2939 | 0.6803 0.3317 0.6536 | |
2940 | -0.1673 -0.7979 0.5791 | |
2941 | -17.1858 41.4390 -27.0751) | |
2942 | #( 21.3880 15.0780 45.5770) ; P | |
2943 | #( 21.9980 14.5500 46.8210) ; O1P | |
2944 | #( 21.1450 14.0270 44.5420) ; O2P | |
2945 | #( 22.1250 16.3600 44.9460) ; O5* | |
2946 | #( 23.5096 16.1227 44.5783) ; C5* | |
2947 | #( 23.5649 15.8588 43.5222) ; H5* | |
2948 | #( 23.9621 15.4341 45.2919) ; H5** | |
2949 | #( 24.2805 17.4138 44.7151) ; C4* | |
2950 | #( 25.3492 17.2309 44.6030) ; H4* | |
2951 | #( 23.8497 18.3471 43.7208) ; O4* | |
2952 | #( 23.4090 19.5681 44.3321) ; C1* | |
2953 | #( 24.2595 20.2496 44.3524) ; H1* | |
2954 | #( 23.0418 19.1813 45.7407) ; C2* | |
2955 | #( 22.0532 18.7224 45.7273) ; H2** | |
2956 | #( 23.1307 20.2521 46.6291) ; O2* | |
2957 | #( 22.8888 21.1051 46.2611) ; H2* | |
2958 | #( 24.0799 18.1326 46.0700) ; C3* | |
2959 | #( 23.6490 17.4370 46.7900) ; H3* | |
2960 | #( 25.3329 18.7227 46.5109) ; O3* | |
2961 | #( 22.2515 20.1624 43.6698) ; N1 | |
2962 | #( 22.4760 21.0609 42.6406) ; N3 | |
2963 | #( 23.6229 21.3462 42.3061) ; C2 | |
2964 | #( 21.3986 21.6081 42.0236) ; C4 | |
2965 | #( 20.1189 21.3012 42.3804) ; C5 | |
2966 | #( 19.1599 21.8516 41.7578) ; C6 | |
2967 | #( 19.8919 20.3745 43.4387) ; O2 | |
2968 | #( 20.9790 19.8423 44.0440) ; O4 | |
2969 | #( 21.5235 22.3222 41.2097) ; H3 | |
2970 | #( 18.8732 20.1200 43.7312) ; H5 | |
2971 | #( 20.8545 19.1313 44.8608) ; H6 | |
2972 | )) | |
2973 | ||
2974 | (define rU09 | |
2975 | (make-constant-rU | |
2976 | #( -0.0317 0.1374 0.9900 ; dgf-base-tfo | |
2977 | -0.3422 -0.9321 0.1184 | |
2978 | 0.9391 -0.3351 0.0765 | |
2979 | -32.1929 25.8198 -28.5088) | |
2980 | #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo | |
2981 | -0.8297 0.4733 -0.2959 | |
2982 | 0.4850 0.8737 0.0379 | |
2983 | -14.7774 -45.2464 21.9088) | |
2984 | #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo | |
2985 | -0.5932 -0.6591 0.4624 | |
2986 | -0.7980 0.4055 -0.4458 | |
2987 | 43.7634 4.3296 28.4890) | |
2988 | #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo | |
2989 | 0.6803 0.3317 0.6536 | |
2990 | -0.1673 -0.7979 0.5791 | |
2991 | -17.1858 41.4390 -27.0751) | |
2992 | #( 21.3880 15.0780 45.5770) ; P | |
2993 | #( 21.9980 14.5500 46.8210) ; O1P | |
2994 | #( 21.1450 14.0270 44.5420) ; O2P | |
2995 | #( 22.1250 16.3600 44.9460) ; O5* | |
2996 | #( 21.5037 16.8594 43.7323) ; C5* | |
2997 | #( 20.8147 17.6663 43.9823) ; H5* | |
2998 | #( 21.1086 16.0230 43.1557) ; H5** | |
2999 | #( 22.5654 17.4874 42.8616) ; C4* | |
3000 | #( 23.0565 18.3036 43.3915) ; H4* | |
3001 | #( 23.5375 16.5054 42.4925) ; O4* | |
3002 | #( 23.6574 16.4257 41.0649) ; C1* | |
3003 | #( 24.4701 17.0882 40.7671) ; H1* | |
3004 | #( 22.3525 16.9643 40.5396) ; C2* | |
3005 | #( 21.5993 16.1799 40.6133) ; H2** | |
3006 | #( 22.4693 17.4849 39.2515) ; O2* | |
3007 | #( 23.0899 17.0235 38.6827) ; H2* | |
3008 | #( 22.0341 18.0633 41.5279) ; C3* | |
3009 | #( 20.9509 18.1709 41.5846) ; H3* | |
3010 | #( 22.7249 19.3020 41.2100) ; O3* | |
3011 | #( 23.8580 15.0648 40.5757) ; N1 | |
3012 | #( 25.1556 14.5982 40.4523) ; N3 | |
3013 | #( 26.1047 15.3210 40.7448) ; C2 | |
3014 | #( 25.3391 13.3315 40.0020) ; C4 | |
3015 | #( 24.2974 12.5148 39.6749) ; C5 | |
3016 | #( 24.5450 11.3410 39.2610) ; C6 | |
3017 | #( 22.9633 12.9979 39.8053) ; O2 | |
3018 | #( 22.8009 14.2648 40.2524) ; O4 | |
3019 | #( 26.3414 12.9194 39.8855) ; H3 | |
3020 | #( 22.1227 12.3533 39.5486) ; H5 | |
3021 | #( 21.7989 14.6788 40.3650) ; H6 | |
3022 | )) | |
3023 | ||
3024 | (define rU10 | |
3025 | (make-constant-rU | |
3026 | #( -0.9674 0.1021 -0.2318 ; dgf-base-tfo | |
3027 | -0.2514 -0.2766 0.9275 | |
3028 | 0.0306 0.9555 0.2933 | |
3029 | 27.8571 -42.1305 -24.4563) | |
3030 | #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo | |
3031 | -0.8297 0.4733 -0.2959 | |
3032 | 0.4850 0.8737 0.0379 | |
3033 | -14.7774 -45.2464 21.9088) | |
3034 | #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo | |
3035 | -0.5932 -0.6591 0.4624 | |
3036 | -0.7980 0.4055 -0.4458 | |
3037 | 43.7634 4.3296 28.4890) | |
3038 | #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo | |
3039 | 0.6803 0.3317 0.6536 | |
3040 | -0.1673 -0.7979 0.5791 | |
3041 | -17.1858 41.4390 -27.0751) | |
3042 | #( 21.3880 15.0780 45.5770) ; P | |
3043 | #( 21.9980 14.5500 46.8210) ; O1P | |
3044 | #( 21.1450 14.0270 44.5420) ; O2P | |
3045 | #( 22.1250 16.3600 44.9460) ; O5* | |
3046 | #( 23.5096 16.1227 44.5783) ; C5* | |
3047 | #( 23.5649 15.8588 43.5222) ; H5* | |
3048 | #( 23.9621 15.4341 45.2919) ; H5** | |
3049 | #( 24.2805 17.4138 44.7151) ; C4* | |
3050 | #( 23.8509 18.1819 44.0720) ; H4* | |
3051 | #( 24.2506 17.8583 46.0741) ; O4* | |
3052 | #( 25.5830 18.0320 46.5775) ; C1* | |
3053 | #( 25.8569 19.0761 46.4256) ; H1* | |
3054 | #( 26.4410 17.1555 45.7033) ; C2* | |
3055 | #( 26.3459 16.1253 46.0462) ; H2** | |
3056 | #( 27.7649 17.5888 45.6478) ; O2* | |
3057 | #( 28.1004 17.9719 46.4616) ; H2* | |
3058 | #( 25.7796 17.2997 44.3513) ; C3* | |
3059 | #( 25.9478 16.3824 43.7871) ; H3* | |
3060 | #( 26.2154 18.4984 43.6541) ; O3* | |
3061 | #( 25.7321 17.6281 47.9726) ; N1 | |
3062 | #( 25.5136 18.5779 48.9560) ; N3 | |
3063 | #( 25.2079 19.7276 48.6503) ; C2 | |
3064 | #( 25.6482 18.1987 50.2518) ; C4 | |
3065 | #( 25.9847 16.9266 50.6092) ; C5 | |
3066 | #( 26.0918 16.6439 51.8416) ; C6 | |
3067 | #( 26.2067 15.9515 49.5943) ; O2 | |
3068 | #( 26.0713 16.3497 48.3080) ; O4 | |
3069 | #( 25.4890 18.9105 51.0618) ; H3 | |
3070 | #( 26.4742 14.9310 49.8682) ; H5 | |
3071 | #( 26.2346 15.6394 47.4975) ; H6 | |
3072 | )) | |
3073 | ||
3074 | (define rUs | |
3075 | (list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10)) | |
3076 | ||
3077 | (define rG* | |
3078 | (make-constant-rG | |
3079 | #( -0.2067 -0.0264 0.9780 ; dgf-base-tfo | |
3080 | 0.9770 -0.0586 0.2049 | |
3081 | 0.0519 0.9979 0.0379 | |
3082 | 1.0331 -46.8078 -36.4742) | |
3083 | #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo | |
3084 | -0.0427 0.2409 -0.9696 | |
3085 | 0.5010 -0.8345 -0.2294 | |
3086 | 4.0167 54.5377 12.4779) | |
3087 | #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo | |
3088 | -0.2867 -0.7872 -0.5460 | |
3089 | 0.8834 0.0032 -0.4686 | |
3090 | -52.9020 18.6313 -0.6709) | |
3091 | #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo | |
3092 | 0.9040 -0.4236 -0.0582 | |
3093 | -0.1007 -0.0786 -0.9918 | |
3094 | -7.6624 -25.2080 49.5181) | |
3095 | #( 31.3810 0.1400 47.5810) ; P | |
3096 | #( 29.9860 0.6630 47.6290) ; O1P | |
3097 | #( 31.7210 -0.6460 48.8090) ; O2P | |
3098 | #( 32.4940 1.2540 47.2740) ; O5* | |
3099 | #( 32.1610 2.2370 46.2560) ; C5* | |
3100 | #( 31.2986 2.8190 46.5812) ; H5* | |
3101 | #( 32.0980 1.7468 45.2845) ; H5** | |
3102 | #( 33.3476 3.1959 46.1947) ; C4* | |
3103 | #( 33.2668 3.8958 45.3630) ; H4* | |
3104 | #( 33.3799 3.9183 47.4216) ; O4* | |
3105 | #( 34.6515 3.7222 48.0398) ; C1* | |
3106 | #( 35.2947 4.5412 47.7180) ; H1* | |
3107 | #( 35.1756 2.4228 47.4827) ; C2* | |
3108 | #( 34.6778 1.5937 47.9856) ; H2** | |
3109 | #( 36.5631 2.2672 47.4798) ; O2* | |
3110 | #( 37.0163 2.6579 48.2305) ; H2* | |
3111 | #( 34.6953 2.5043 46.0448) ; C3* | |
3112 | #( 34.5444 1.4917 45.6706) ; H3* | |
3113 | #( 35.6679 3.3009 45.3487) ; O3* | |
3114 | #( 37.4804 4.0914 52.2559) ; N1 | |
3115 | #( 36.9670 4.1312 49.9281) ; N3 | |
3116 | #( 37.8045 4.2519 50.9550) ; C2 | |
3117 | #( 35.7171 3.8264 50.3222) ; C4 | |
3118 | #( 35.2668 3.6420 51.6115) ; C5 | |
3119 | #( 36.2037 3.7829 52.6706) ; C6 | |
3120 | #( 39.0869 4.5552 50.7092) ; N2 | |
3121 | #( 33.9075 3.3338 51.6102) ; N7 | |
3122 | #( 34.6126 3.6358 49.5108) ; N9 | |
3123 | #( 33.5805 3.3442 50.3425) ; C8 | |
3124 | #( 35.9958 3.6512 53.8724) ; O6 | |
3125 | #( 38.2106 4.2053 52.9295) ; H1 | |
3126 | #( 39.8218 4.6863 51.3896) ; H21 | |
3127 | #( 39.3420 4.6857 49.7407) ; H22 | |
3128 | #( 32.5194 3.1070 50.2664) ; H8 | |
3129 | )) | |
3130 | ||
3131 | (define rU* | |
3132 | (make-constant-rU | |
3133 | #( -0.0109 0.5907 0.8068 ; dgf-base-tfo | |
3134 | 0.2217 -0.7853 0.5780 | |
3135 | 0.9751 0.1852 -0.1224 | |
3136 | -1.4225 -11.0956 -2.5217) | |
3137 | #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo | |
3138 | 0.0649 0.4366 -0.8973 | |
3139 | 0.5521 -0.7648 -0.3322 | |
3140 | 1.6833 6.8060 -7.0011) | |
3141 | #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo | |
3142 | -0.4628 -0.6450 -0.6082 | |
3143 | 0.8168 -0.0436 -0.5753 | |
3144 | -6.8179 -3.9778 -5.9887) | |
3145 | #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo | |
3146 | 0.8103 -0.5790 0.0906 | |
3147 | -0.0255 -0.1894 -0.9816 | |
3148 | 6.1203 -7.1051 3.1984) | |
3149 | #( 2.6760 -8.4960 3.2880) ; P | |
3150 | #( 1.4950 -7.6230 3.4770) ; O1P | |
3151 | #( 2.9490 -9.4640 4.3740) ; O2P | |
3152 | #( 3.9730 -7.5950 3.0340) ; O5* | |
3153 | #( 5.2430 -8.2420 2.8260) ; C5* | |
3154 | #( 5.1974 -8.8497 1.9223) ; H5* | |
3155 | #( 5.5548 -8.7348 3.7469) ; H5** | |
3156 | #( 6.3140 -7.2060 2.5510) ; C4* | |
3157 | #( 5.8744 -6.2116 2.4731) ; H4* | |
3158 | #( 7.2798 -7.2260 3.6420) ; O4* | |
3159 | #( 8.5733 -6.9410 3.1329) ; C1* | |
3160 | #( 8.9047 -6.0374 3.6446) ; H1* | |
3161 | #( 8.4429 -6.6596 1.6327) ; C2* | |
3162 | #( 9.2880 -7.1071 1.1096) ; H2** | |
3163 | #( 8.2502 -5.2799 1.4754) ; O2* | |
3164 | #( 8.7676 -4.7284 2.0667) ; H2* | |
3165 | #( 7.1642 -7.4416 1.3021) ; C3* | |
3166 | #( 7.4125 -8.5002 1.2260) ; H3* | |
3167 | #( 6.5160 -6.9772 0.1267) ; O3* | |
3168 | #( 9.4531 -8.1107 3.4087) ; N1 | |
3169 | #( 11.5931 -9.0015 3.6357) ; N3 | |
3170 | #( 10.8101 -7.8950 3.3748) ; C2 | |
3171 | #( 11.1439 -10.2744 3.9206) ; C4 | |
3172 | #( 9.7056 -10.4026 3.9332) ; C5 | |
3173 | #( 8.9192 -9.3419 3.6833) ; C6 | |
3174 | #( 11.3013 -6.8063 3.1326) ; O2 | |
3175 | #( 11.9431 -11.1876 4.1375) ; O4 | |
3176 | #( 12.5840 -8.8673 3.6158) ; H3 | |
3177 | #( 9.2891 -11.2898 4.1313) ; H5 | |
3178 | #( 7.9263 -9.4537 3.6977) ; H6 | |
3179 | )) | |
3180 | ||
3181 | ||
3182 | ||
3183 | ; -- PARTIAL INSTANTIATIONS --------------------------------------------------- | |
3184 | ||
3185 | (def-struct #f var id tfo nuc) | |
3186 | ||
3187 | ; Add a single-quote at the start of this line if you want lazy computation | |
3188 | (begin | |
3189 | ||
3190 | (def-macro (mk-var i tfo nuc) | |
3191 | `(make-var ,i ,tfo ,nuc)) | |
3192 | ||
3193 | (def-macro (absolute-pos var p) | |
3194 | `(tfo-apply (var-tfo ,var) ,p)) | |
3195 | ||
3196 | (def-macro (lazy-computation-of expr) | |
3197 | expr) | |
3198 | ) | |
3199 | ||
3200 | '; Remove the single-quote from this line if you want lazy computation | |
3201 | (begin | |
3202 | ||
3203 | (def-macro (mk-var i tfo nuc) | |
3204 | `(make-var ,i ,tfo (make-relative-nuc ,tfo ,nuc))) | |
3205 | ||
3206 | (def-macro (absolute-pos var p) | |
3207 | `(force ,p)) | |
3208 | ||
3209 | (def-macro (lazy-computation-of expr) | |
3210 | `(delay ,expr)) | |
3211 | ) | |
3212 | ||
3213 | (def-macro (atom-pos atom var) | |
3214 | `(let ((v ,var)) | |
3215 | (absolute-pos v (,atom (var-nuc v))))) | |
3216 | ||
3217 | (define (get-var id lst) | |
3218 | (let ((v (car lst))) | |
3219 | (if (= id (var-id v)) | |
3220 | v | |
3221 | (get-var id (cdr lst))))) | |
3222 | ||
3223 | (define (make-relative-nuc tfo n) | |
3224 | (cond ((rA? n) | |
3225 | (make-rA | |
3226 | (nuc-dgf-base-tfo n) | |
3227 | (nuc-P-O3*-275-tfo n) | |
3228 | (nuc-P-O3*-180-tfo n) | |
3229 | (nuc-P-O3*-60-tfo n) | |
3230 | (lazy-computation-of (tfo-apply tfo (nuc-P n))) | |
3231 | (lazy-computation-of (tfo-apply tfo (nuc-O1P n))) | |
3232 | (lazy-computation-of (tfo-apply tfo (nuc-O2P n))) | |
3233 | (lazy-computation-of (tfo-apply tfo (nuc-O5* n))) | |
3234 | (lazy-computation-of (tfo-apply tfo (nuc-C5* n))) | |
3235 | (lazy-computation-of (tfo-apply tfo (nuc-H5* n))) | |
3236 | (lazy-computation-of (tfo-apply tfo (nuc-H5** n))) | |
3237 | (lazy-computation-of (tfo-apply tfo (nuc-C4* n))) | |
3238 | (lazy-computation-of (tfo-apply tfo (nuc-H4* n))) | |
3239 | (lazy-computation-of (tfo-apply tfo (nuc-O4* n))) | |
3240 | (lazy-computation-of (tfo-apply tfo (nuc-C1* n))) | |
3241 | (lazy-computation-of (tfo-apply tfo (nuc-H1* n))) | |
3242 | (lazy-computation-of (tfo-apply tfo (nuc-C2* n))) | |
3243 | (lazy-computation-of (tfo-apply tfo (nuc-H2** n))) | |
3244 | (lazy-computation-of (tfo-apply tfo (nuc-O2* n))) | |
3245 | (lazy-computation-of (tfo-apply tfo (nuc-H2* n))) | |
3246 | (lazy-computation-of (tfo-apply tfo (nuc-C3* n))) | |
3247 | (lazy-computation-of (tfo-apply tfo (nuc-H3* n))) | |
3248 | (lazy-computation-of (tfo-apply tfo (nuc-O3* n))) | |
3249 | (lazy-computation-of (tfo-apply tfo (nuc-N1 n))) | |
3250 | (lazy-computation-of (tfo-apply tfo (nuc-N3 n))) | |
3251 | (lazy-computation-of (tfo-apply tfo (nuc-C2 n))) | |
3252 | (lazy-computation-of (tfo-apply tfo (nuc-C4 n))) | |
3253 | (lazy-computation-of (tfo-apply tfo (nuc-C5 n))) | |
3254 | (lazy-computation-of (tfo-apply tfo (nuc-C6 n))) | |
3255 | (lazy-computation-of (tfo-apply tfo (rA-N6 n))) | |
3256 | (lazy-computation-of (tfo-apply tfo (rA-N7 n))) | |
3257 | (lazy-computation-of (tfo-apply tfo (rA-N9 n))) | |
3258 | (lazy-computation-of (tfo-apply tfo (rA-C8 n))) | |
3259 | (lazy-computation-of (tfo-apply tfo (rA-H2 n))) | |
3260 | (lazy-computation-of (tfo-apply tfo (rA-H61 n))) | |
3261 | (lazy-computation-of (tfo-apply tfo (rA-H62 n))) | |
3262 | (lazy-computation-of (tfo-apply tfo (rA-H8 n))))) | |
3263 | ((rC? n) | |
3264 | (make-rC | |
3265 | (nuc-dgf-base-tfo n) | |
3266 | (nuc-P-O3*-275-tfo n) | |
3267 | (nuc-P-O3*-180-tfo n) | |
3268 | (nuc-P-O3*-60-tfo n) | |
3269 | (lazy-computation-of (tfo-apply tfo (nuc-P n))) | |
3270 | (lazy-computation-of (tfo-apply tfo (nuc-O1P n))) | |
3271 | (lazy-computation-of (tfo-apply tfo (nuc-O2P n))) | |
3272 | (lazy-computation-of (tfo-apply tfo (nuc-O5* n))) | |
3273 | (lazy-computation-of (tfo-apply tfo (nuc-C5* n))) | |
3274 | (lazy-computation-of (tfo-apply tfo (nuc-H5* n))) | |
3275 | (lazy-computation-of (tfo-apply tfo (nuc-H5** n))) | |
3276 | (lazy-computation-of (tfo-apply tfo (nuc-C4* n))) | |
3277 | (lazy-computation-of (tfo-apply tfo (nuc-H4* n))) | |
3278 | (lazy-computation-of (tfo-apply tfo (nuc-O4* n))) | |
3279 | (lazy-computation-of (tfo-apply tfo (nuc-C1* n))) | |
3280 | (lazy-computation-of (tfo-apply tfo (nuc-H1* n))) | |
3281 | (lazy-computation-of (tfo-apply tfo (nuc-C2* n))) | |
3282 | (lazy-computation-of (tfo-apply tfo (nuc-H2** n))) | |
3283 | (lazy-computation-of (tfo-apply tfo (nuc-O2* n))) | |
3284 | (lazy-computation-of (tfo-apply tfo (nuc-H2* n))) | |
3285 | (lazy-computation-of (tfo-apply tfo (nuc-C3* n))) | |
3286 | (lazy-computation-of (tfo-apply tfo (nuc-H3* n))) | |
3287 | (lazy-computation-of (tfo-apply tfo (nuc-O3* n))) | |
3288 | (lazy-computation-of (tfo-apply tfo (nuc-N1 n))) | |
3289 | (lazy-computation-of (tfo-apply tfo (nuc-N3 n))) | |
3290 | (lazy-computation-of (tfo-apply tfo (nuc-C2 n))) | |
3291 | (lazy-computation-of (tfo-apply tfo (nuc-C4 n))) | |
3292 | (lazy-computation-of (tfo-apply tfo (nuc-C5 n))) | |
3293 | (lazy-computation-of (tfo-apply tfo (nuc-C6 n))) | |
3294 | (lazy-computation-of (tfo-apply tfo (rC-N4 n))) | |
3295 | (lazy-computation-of (tfo-apply tfo (rC-O2 n))) | |
3296 | (lazy-computation-of (tfo-apply tfo (rC-H41 n))) | |
3297 | (lazy-computation-of (tfo-apply tfo (rC-H42 n))) | |
3298 | (lazy-computation-of (tfo-apply tfo (rC-H5 n))) | |
3299 | (lazy-computation-of (tfo-apply tfo (rC-H6 n))))) | |
3300 | ((rG? n) | |
3301 | (make-rG | |
3302 | (nuc-dgf-base-tfo n) | |
3303 | (nuc-P-O3*-275-tfo n) | |
3304 | (nuc-P-O3*-180-tfo n) | |
3305 | (nuc-P-O3*-60-tfo n) | |
3306 | (lazy-computation-of (tfo-apply tfo (nuc-P n))) | |
3307 | (lazy-computation-of (tfo-apply tfo (nuc-O1P n))) | |
3308 | (lazy-computation-of (tfo-apply tfo (nuc-O2P n))) | |
3309 | (lazy-computation-of (tfo-apply tfo (nuc-O5* n))) | |
3310 | (lazy-computation-of (tfo-apply tfo (nuc-C5* n))) | |
3311 | (lazy-computation-of (tfo-apply tfo (nuc-H5* n))) | |
3312 | (lazy-computation-of (tfo-apply tfo (nuc-H5** n))) | |
3313 | (lazy-computation-of (tfo-apply tfo (nuc-C4* n))) | |
3314 | (lazy-computation-of (tfo-apply tfo (nuc-H4* n))) | |
3315 | (lazy-computation-of (tfo-apply tfo (nuc-O4* n))) | |
3316 | (lazy-computation-of (tfo-apply tfo (nuc-C1* n))) | |
3317 | (lazy-computation-of (tfo-apply tfo (nuc-H1* n))) | |
3318 | (lazy-computation-of (tfo-apply tfo (nuc-C2* n))) | |
3319 | (lazy-computation-of (tfo-apply tfo (nuc-H2** n))) | |
3320 | (lazy-computation-of (tfo-apply tfo (nuc-O2* n))) | |
3321 | (lazy-computation-of (tfo-apply tfo (nuc-H2* n))) | |
3322 | (lazy-computation-of (tfo-apply tfo (nuc-C3* n))) | |
3323 | (lazy-computation-of (tfo-apply tfo (nuc-H3* n))) | |
3324 | (lazy-computation-of (tfo-apply tfo (nuc-O3* n))) | |
3325 | (lazy-computation-of (tfo-apply tfo (nuc-N1 n))) | |
3326 | (lazy-computation-of (tfo-apply tfo (nuc-N3 n))) | |
3327 | (lazy-computation-of (tfo-apply tfo (nuc-C2 n))) | |
3328 | (lazy-computation-of (tfo-apply tfo (nuc-C4 n))) | |
3329 | (lazy-computation-of (tfo-apply tfo (nuc-C5 n))) | |
3330 | (lazy-computation-of (tfo-apply tfo (nuc-C6 n))) | |
3331 | (lazy-computation-of (tfo-apply tfo (rG-N2 n))) | |
3332 | (lazy-computation-of (tfo-apply tfo (rG-N7 n))) | |
3333 | (lazy-computation-of (tfo-apply tfo (rG-N9 n))) | |
3334 | (lazy-computation-of (tfo-apply tfo (rG-C8 n))) | |
3335 | (lazy-computation-of (tfo-apply tfo (rG-O6 n))) | |
3336 | (lazy-computation-of (tfo-apply tfo (rG-H1 n))) | |
3337 | (lazy-computation-of (tfo-apply tfo (rG-H21 n))) | |
3338 | (lazy-computation-of (tfo-apply tfo (rG-H22 n))) | |
3339 | (lazy-computation-of (tfo-apply tfo (rG-H8 n))))) | |
3340 | (else | |
3341 | (make-rU | |
3342 | (nuc-dgf-base-tfo n) | |
3343 | (nuc-P-O3*-275-tfo n) | |
3344 | (nuc-P-O3*-180-tfo n) | |
3345 | (nuc-P-O3*-60-tfo n) | |
3346 | (lazy-computation-of (tfo-apply tfo (nuc-P n))) | |
3347 | (lazy-computation-of (tfo-apply tfo (nuc-O1P n))) | |
3348 | (lazy-computation-of (tfo-apply tfo (nuc-O2P n))) | |
3349 | (lazy-computation-of (tfo-apply tfo (nuc-O5* n))) | |
3350 | (lazy-computation-of (tfo-apply tfo (nuc-C5* n))) | |
3351 | (lazy-computation-of (tfo-apply tfo (nuc-H5* n))) | |
3352 | (lazy-computation-of (tfo-apply tfo (nuc-H5** n))) | |
3353 | (lazy-computation-of (tfo-apply tfo (nuc-C4* n))) | |
3354 | (lazy-computation-of (tfo-apply tfo (nuc-H4* n))) | |
3355 | (lazy-computation-of (tfo-apply tfo (nuc-O4* n))) | |
3356 | (lazy-computation-of (tfo-apply tfo (nuc-C1* n))) | |
3357 | (lazy-computation-of (tfo-apply tfo (nuc-H1* n))) | |
3358 | (lazy-computation-of (tfo-apply tfo (nuc-C2* n))) | |
3359 | (lazy-computation-of (tfo-apply tfo (nuc-H2** n))) | |
3360 | (lazy-computation-of (tfo-apply tfo (nuc-O2* n))) | |
3361 | (lazy-computation-of (tfo-apply tfo (nuc-H2* n))) | |
3362 | (lazy-computation-of (tfo-apply tfo (nuc-C3* n))) | |
3363 | (lazy-computation-of (tfo-apply tfo (nuc-H3* n))) | |
3364 | (lazy-computation-of (tfo-apply tfo (nuc-O3* n))) | |
3365 | (lazy-computation-of (tfo-apply tfo (nuc-N1 n))) | |
3366 | (lazy-computation-of (tfo-apply tfo (nuc-N3 n))) | |
3367 | (lazy-computation-of (tfo-apply tfo (nuc-C2 n))) | |
3368 | (lazy-computation-of (tfo-apply tfo (nuc-C4 n))) | |
3369 | (lazy-computation-of (tfo-apply tfo (nuc-C5 n))) | |
3370 | (lazy-computation-of (tfo-apply tfo (nuc-C6 n))) | |
3371 | (lazy-computation-of (tfo-apply tfo (rU-O2 n))) | |
3372 | (lazy-computation-of (tfo-apply tfo (rU-O4 n))) | |
3373 | (lazy-computation-of (tfo-apply tfo (rU-H3 n))) | |
3374 | (lazy-computation-of (tfo-apply tfo (rU-H5 n))) | |
3375 | (lazy-computation-of (tfo-apply tfo (rU-H6 n))))))) | |
3376 | ||
3377 | ; -- SEARCH ------------------------------------------------------------------- | |
3378 | ||
3379 | ; Sequential backtracking algorithm | |
3380 | ||
3381 | (define (search partial-inst domains constraint?) | |
3382 | (if (null? domains) | |
3383 | (list partial-inst) | |
3384 | (let ((remaining-domains (cdr domains))) | |
3385 | ||
3386 | (define (try-assignments lst) | |
3387 | (if (null? lst) | |
3388 | '() | |
3389 | (let ((var (car lst))) | |
3390 | (if (constraint? var partial-inst) | |
3391 | (let* ((subsols1 | |
3392 | (search | |
3393 | (cons var partial-inst) | |
3394 | remaining-domains | |
3395 | constraint?)) | |
3396 | (subsols2 | |
3397 | (try-assignments (cdr lst)))) | |
3398 | (append subsols1 subsols2)) | |
3399 | (try-assignments (cdr lst)))))) | |
3400 | ||
3401 | (try-assignments ((car domains) partial-inst))))) | |
3402 | ||
3403 | ; -- DOMAINS ------------------------------------------------------------------ | |
3404 | ||
3405 | ; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG | |
3406 | ; | |
3407 | ; Secondary structure: strand A CUGCCACGUCUG | |
3408 | ; |||||||||||| | |
3409 | ; GACGGUGCAGAC strand B | |
3410 | ; | |
3411 | ; Tertiary structure: | |
3412 | ; | |
3413 | ; 5' end of strand A C1----G12 3' end of strand B | |
3414 | ; U2-------A11 | |
3415 | ; G3-------C10 | |
3416 | ; C4-----G9 | |
3417 | ; C5---G8 | |
3418 | ; A6 | |
3419 | ; G6-C7 | |
3420 | ; C5----G8 | |
3421 | ; A4-------U9 | |
3422 | ; G3--------C10 | |
3423 | ; A2-------U11 | |
3424 | ; 5' end of strand B C1----G12 3' end of strand A | |
3425 | ; | |
3426 | ; "helix", "stacked" and "connected" describe the spatial relationship | |
3427 | ; between two consecutive nucleotides. E.g. the nucleotides C1 and U2 | |
3428 | ; from the strand A. | |
3429 | ; | |
3430 | ; "wc" (stands for Watson-Crick and is a type of base-pairing), | |
3431 | ; and "wc-dumas" describe the spatial relationship between | |
3432 | ; nucleotides from two chains that are growing in opposite directions. | |
3433 | ; E.g. the nucleotides C1 from strand A and G12 from strand B. | |
3434 | ||
3435 | ; Dynamic Domains | |
3436 | ||
3437 | ; Given, | |
3438 | ; "ref" a nucleotide which is already positioned, | |
3439 | ; "nuc" the nucleotide to be placed, | |
3440 | ; and "tfo" a transformation matrix which expresses the desired | |
3441 | ; relationship between "ref" and "nuc", | |
3442 | ; the function "dgf-base" computes the transformation matrix that | |
3443 | ; places the nucleotide "nuc" in the given relationship to "ref". | |
3444 | ||
3445 | (define (dgf-base tfo ref nuc) | |
3446 | (let* ((ref-nuc (var-nuc ref)) | |
3447 | (align | |
3448 | (tfo-inv-ortho | |
3449 | (cond ((rA? ref-nuc) | |
3450 | (tfo-align (atom-pos nuc-C1* ref) | |
3451 | (atom-pos rA-N9 ref) | |
3452 | (atom-pos nuc-C4 ref))) | |
3453 | ((rC? ref-nuc) | |
3454 | (tfo-align (atom-pos nuc-C1* ref) | |
3455 | (atom-pos nuc-N1 ref) | |
3456 | (atom-pos nuc-C2 ref))) | |
3457 | ((rG? ref-nuc) | |
3458 | (tfo-align (atom-pos nuc-C1* ref) | |
3459 | (atom-pos rG-N9 ref) | |
3460 | (atom-pos nuc-C4 ref))) | |
3461 | (else | |
3462 | (tfo-align (atom-pos nuc-C1* ref) | |
3463 | (atom-pos nuc-N1 ref) | |
3464 | (atom-pos nuc-C2 ref))))))) | |
3465 | (tfo-combine (nuc-dgf-base-tfo nuc) | |
3466 | (tfo-combine tfo align)))) | |
3467 | ||
3468 | ; Placement of first nucleotide. | |
3469 | ||
3470 | (define (reference nuc i) | |
3471 | (lambda (partial-inst) | |
3472 | (list (mk-var i tfo-id nuc)))) | |
3473 | ||
3474 | ; The transformation matrix for wc is from: | |
3475 | ; | |
3476 | ; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal | |
3477 | ; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol. | |
3478 | ; Struct. & Dynamics 6(6):1189-1202. | |
3479 | ||
3480 | (define wc-tfo | |
3481 | '#(-1.0000 0.0028 -0.0019 | |
3482 | 0.0028 0.3468 -0.9379 | |
3483 | -0.0019 -0.9379 -0.3468 | |
3484 | -0.0080 6.0730 8.7208)) | |
3485 | ||
3486 | (define (wc nuc i j) | |
3487 | (lambda (partial-inst) | |
3488 | (let* ((ref (get-var j partial-inst)) | |
3489 | (tfo (dgf-base wc-tfo ref nuc))) | |
3490 | (list (mk-var i tfo nuc))))) | |
3491 | ||
3492 | (define wc-Dumas-tfo | |
3493 | '#(-0.9737 -0.1834 0.1352 | |
3494 | -0.1779 0.2417 -0.9539 | |
3495 | 0.1422 -0.9529 -0.2679 | |
3496 | 0.4837 6.2649 8.0285)) | |
3497 | ||
3498 | (define (wc-Dumas nuc i j) | |
3499 | (lambda (partial-inst) | |
3500 | (let* ((ref (get-var j partial-inst)) | |
3501 | (tfo (dgf-base wc-Dumas-tfo ref nuc))) | |
3502 | (list (mk-var i tfo nuc))))) | |
3503 | ||
3504 | (define helix5*-tfo | |
3505 | '#( 0.9886 -0.0961 0.1156 | |
3506 | 0.1424 0.8452 -0.5152 | |
3507 | -0.0482 0.5258 0.8492 | |
3508 | -3.8737 0.5480 3.8024)) | |
3509 | ||
3510 | (define (helix5* nuc i j) | |
3511 | (lambda (partial-inst) | |
3512 | (let* ((ref (get-var j partial-inst)) | |
3513 | (tfo (dgf-base helix5*-tfo ref nuc))) | |
3514 | (list (mk-var i tfo nuc))))) | |
3515 | ||
3516 | (define helix3*-tfo | |
3517 | '#( 0.9886 0.1424 -0.0482 | |
3518 | -0.0961 0.8452 0.5258 | |
3519 | 0.1156 -0.5152 0.8492 | |
3520 | 3.4426 2.0474 -3.7042)) | |
3521 | ||
3522 | (define (helix3* nuc i j) | |
3523 | (lambda (partial-inst) | |
3524 | (let* ((ref (get-var j partial-inst)) | |
3525 | (tfo (dgf-base helix3*-tfo ref nuc))) | |
3526 | (list (mk-var i tfo nuc))))) | |
3527 | ||
3528 | (define G37-A38-tfo | |
3529 | '#( 0.9991 0.0164 -0.0387 | |
3530 | -0.0375 0.7616 -0.6470 | |
3531 | 0.0189 0.6478 0.7615 | |
3532 | -3.3018 0.9975 2.5585)) | |
3533 | ||
3534 | (define (G37-A38 nuc i j) | |
3535 | (lambda (partial-inst) | |
3536 | (let* ((ref (get-var j partial-inst)) | |
3537 | (tfo (dgf-base G37-A38-tfo ref nuc))) | |
3538 | (mk-var i tfo nuc)))) | |
3539 | ||
3540 | (define (stacked5* nuc i j) | |
3541 | (lambda (partial-inst) | |
3542 | (cons ((G37-A38 nuc i j) partial-inst) | |
3543 | ((helix5* nuc i j) partial-inst)))) | |
3544 | ||
3545 | (define A38-G37-tfo | |
3546 | '#( 0.9991 -0.0375 0.0189 | |
3547 | 0.0164 0.7616 0.6478 | |
3548 | -0.0387 -0.6470 0.7615 | |
3549 | 3.3819 0.7718 -2.5321)) | |
3550 | ||
3551 | (define (A38-G37 nuc i j) | |
3552 | (lambda (partial-inst) | |
3553 | (let* ((ref (get-var j partial-inst)) | |
3554 | (tfo (dgf-base A38-G37-tfo ref nuc))) | |
3555 | (mk-var i tfo nuc)))) | |
3556 | ||
3557 | (define (stacked3* nuc i j) | |
3558 | (lambda (partial-inst) | |
3559 | (cons ((A38-G37 nuc i j) partial-inst) | |
3560 | ((helix3* nuc i j) partial-inst)))) | |
3561 | ||
3562 | (define (P-O3* nucs i j) | |
3563 | (lambda (partial-inst) | |
3564 | (let* ((ref (get-var j partial-inst)) | |
3565 | (align | |
3566 | (tfo-inv-ortho | |
3567 | (tfo-align (atom-pos nuc-O3* ref) | |
3568 | (atom-pos nuc-C3* ref) | |
3569 | (atom-pos nuc-C4* ref))))) | |
3570 | (let loop ((lst nucs) (domains '())) | |
3571 | (if (null? lst) | |
3572 | domains | |
3573 | (let ((nuc (car lst))) | |
3574 | (let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align)) | |
3575 | (tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align)) | |
3576 | (tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align))) | |
3577 | (loop (cdr lst) | |
3578 | (cons (mk-var i tfo-60 nuc) | |
3579 | (cons (mk-var i tfo-180 nuc) | |
3580 | (cons (mk-var i tfo-275 nuc) domains))))))))))) | |
3581 | ||
3582 | ; -- PROBLEM STATEMENT -------------------------------------------------------- | |
3583 | ||
3584 | ; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c | |
3585 | ||
3586 | (define anticodon-domains | |
3587 | (list | |
3588 | (reference rC 27 ) | |
3589 | (helix5* rC 28 27) | |
3590 | (helix5* rA 29 28) | |
3591 | (helix5* rG 30 29) | |
3592 | (helix5* rA 31 30) | |
3593 | (wc rU 39 31) | |
3594 | (helix5* rC 40 39) | |
3595 | (helix5* rU 41 40) | |
3596 | (helix5* rG 42 41) | |
3597 | (helix5* rG 43 42) | |
3598 | (stacked3* rA 38 39) | |
3599 | (stacked3* rG 37 38) | |
3600 | (stacked3* rA 36 37) | |
3601 | (stacked3* rA 35 36) | |
3602 | (stacked3* rG 34 35);<-. Distance | |
3603 | (P-O3* rCs 32 31); | Constraint | |
3604 | (P-O3* rUs 33 32);<-' 3.0 Angstroms | |
3605 | )) | |
3606 | ||
3607 | ; Anticodon constraint | |
3608 | ||
3609 | (define (anticodon-constraint? v partial-inst) | |
3610 | (if (= (var-id v) 33) | |
3611 | (let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34 | |
3612 | (o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33 | |
3613 | (FLOAT<= (pt-dist p o3*) 3.0)) ; check distance | |
3614 | #t)) | |
3615 | ||
3616 | (define (anticodon) | |
3617 | (search '() anticodon-domains anticodon-constraint?)) | |
3618 | ||
3619 | ; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b | |
3620 | ||
3621 | (define pseudoknot-domains | |
3622 | (list | |
3623 | (reference rA 23 ) | |
3624 | (wc-Dumas rU 8 23) | |
3625 | (helix3* rG 22 23) | |
3626 | (wc-Dumas rC 9 22) | |
3627 | (helix3* rG 21 22) | |
3628 | (wc-Dumas rC 10 21) | |
3629 | (helix3* rC 20 21) | |
3630 | (wc-Dumas rG 11 20) | |
3631 | (helix3* rU* 19 20);<-. | |
3632 | (wc-Dumas rA 12 19); | Distance | |
3633 | ; ; | Constraint | |
3634 | ; Helix 1 ; | 4.0 Angstroms | |
3635 | (helix3* rC 3 19); | | |
3636 | (wc-Dumas rG 13 3); | | |
3637 | (helix3* rC 2 3); | | |
3638 | (wc-Dumas rG 14 2); | | |
3639 | (helix3* rC 1 2); | | |
3640 | (wc-Dumas rG* 15 1); | | |
3641 | ; ; | | |
3642 | ; L2 LOOP ; | | |
3643 | (P-O3* rUs 16 15); | | |
3644 | (P-O3* rCs 17 16); | | |
3645 | (P-O3* rAs 18 17);<-' | |
3646 | ; | |
3647 | ; L1 LOOP | |
3648 | (helix3* rU 7 8);<-. | |
3649 | (P-O3* rCs 4 3); | Constraint | |
3650 | (stacked5* rU 5 4); | 4.5 Angstroms | |
3651 | (stacked5* rC 6 5);<-' | |
3652 | )) | |
3653 | ||
3654 | ; Pseudoknot constraint | |
3655 | ||
3656 | (define (pseudoknot-constraint? v partial-inst) | |
3657 | (case (var-id v) | |
3658 | ((18) | |
3659 | (let ((p (atom-pos nuc-P (get-var 19 partial-inst))) | |
3660 | (o3* (atom-pos nuc-O3* v))) | |
3661 | (FLOAT<= (pt-dist p o3*) 4.0))) | |
3662 | ((6) | |
3663 | (let ((p (atom-pos nuc-P (get-var 7 partial-inst))) | |
3664 | (o3* (atom-pos nuc-O3* v))) | |
3665 | (FLOAT<= (pt-dist p o3*) 4.5))) | |
3666 | (else | |
3667 | #t))) | |
3668 | ||
3669 | (define (pseudoknot) | |
3670 | (search '() pseudoknot-domains pseudoknot-constraint?)) | |
3671 | ||
3672 | ; -- TESTING ----------------------------------------------------------------- | |
3673 | ||
3674 | (define (list-of-atoms n) | |
3675 | (append (list-of-common-atoms n) | |
3676 | (list-of-specific-atoms n))) | |
3677 | ||
3678 | (define (list-of-common-atoms n) | |
3679 | (list | |
3680 | (nuc-P n) | |
3681 | (nuc-O1P n) | |
3682 | (nuc-O2P n) | |
3683 | (nuc-O5* n) | |
3684 | (nuc-C5* n) | |
3685 | (nuc-H5* n) | |
3686 | (nuc-H5** n) | |
3687 | (nuc-C4* n) | |
3688 | (nuc-H4* n) | |
3689 | (nuc-O4* n) | |
3690 | (nuc-C1* n) | |
3691 | (nuc-H1* n) | |
3692 | (nuc-C2* n) | |
3693 | (nuc-H2** n) | |
3694 | (nuc-O2* n) | |
3695 | (nuc-H2* n) | |
3696 | (nuc-C3* n) | |
3697 | (nuc-H3* n) | |
3698 | (nuc-O3* n) | |
3699 | (nuc-N1 n) | |
3700 | (nuc-N3 n) | |
3701 | (nuc-C2 n) | |
3702 | (nuc-C4 n) | |
3703 | (nuc-C5 n) | |
3704 | (nuc-C6 n))) | |
3705 | ||
3706 | (define (list-of-specific-atoms n) | |
3707 | (cond ((rA? n) | |
3708 | (list | |
3709 | (rA-N6 n) | |
3710 | (rA-N7 n) | |
3711 | (rA-N9 n) | |
3712 | (rA-C8 n) | |
3713 | (rA-H2 n) | |
3714 | (rA-H61 n) | |
3715 | (rA-H62 n) | |
3716 | (rA-H8 n))) | |
3717 | ((rC? n) | |
3718 | (list | |
3719 | (rC-N4 n) | |
3720 | (rC-O2 n) | |
3721 | (rC-H41 n) | |
3722 | (rC-H42 n) | |
3723 | (rC-H5 n) | |
3724 | (rC-H6 n))) | |
3725 | ((rG? n) | |
3726 | (list | |
3727 | (rG-N2 n) | |
3728 | (rG-N7 n) | |
3729 | (rG-N9 n) | |
3730 | (rG-C8 n) | |
3731 | (rG-O6 n) | |
3732 | (rG-H1 n) | |
3733 | (rG-H21 n) | |
3734 | (rG-H22 n) | |
3735 | (rG-H8 n))) | |
3736 | (else | |
3737 | (list | |
3738 | (rU-O2 n) | |
3739 | (rU-O4 n) | |
3740 | (rU-H3 n) | |
3741 | (rU-H5 n) | |
3742 | (rU-H6 n))))) | |
3743 | ||
3744 | (define (var-most-distant-atom v) | |
3745 | ||
3746 | (define (distance pos) | |
3747 | (let ((abs-pos (absolute-pos v pos))) | |
3748 | (let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos))) | |
3749 | (FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z)))))) | |
3750 | ||
3751 | (maximum (map distance (list-of-atoms (var-nuc v))))) | |
3752 | ||
3753 | (define (sol-most-distant-atom s) | |
3754 | (maximum (map var-most-distant-atom s))) | |
3755 | ||
3756 | (define (most-distant-atom sols) | |
3757 | (maximum (map sol-most-distant-atom sols))) | |
3758 | ||
3759 | (define (maximum lst) | |
3760 | (let loop ((m (car lst)) (l (cdr lst))) | |
3761 | (if (null? l) | |
3762 | m | |
3763 | (let ((x (car l))) | |
3764 | (loop (if (FLOAT> x m) x m) (cdr l)))))) | |
3765 | ||
3766 | (define (check) | |
3767 | (length (pseudoknot))) | |
3768 | ||
3769 | (define (run) | |
3770 | (most-distant-atom (pseudoknot))) | |
3771 | ||
3772 | ; To run program, evaluate: (run) |