1 ;;; NUCLEIC -- 3D structure determination of a nucleic acid.
3 ; Author: Marc Feeley (feeley@iro.umontreal.ca)
5 ; Last modified: January 27, 1996
7 ; This program is a modified version of the program described in the paper:
9 ; M. Feeley, M. Turcotte, G. Lapalme, "Using Multilisp for Solving
10 ; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D
11 ; Structure Determination" published in the journal "Lisp and Symbolic
14 ; The differences between this program and the original are described in
17 ; "???" published in the "Journal of Functional Programming".
19 (define fatal-error error)
25 (define-syntax FLOATvector-const
27 ((FLOATvector-const x ...) '#(x ...))))
29 (define-syntax FLOATvector?
31 ((FLOATvector? x) (vector? x))))
33 (define-syntax FLOATvector
35 ((FLOATvector x ...) (vector x ...))))
37 (define-syntax FLOATmake-vector
39 ((FLOATmake-vector n) (make-vector n 0.0))
40 ((FLOATmake-vector n init) (make-vector n init))))
42 (define-syntax FLOATvector-ref
44 ((FLOATvector-ref v i) (vector-ref v i))))
46 (define-syntax FLOATvector-set!
48 ((FLOATvector-set! v i x) (vector-set! v i x))))
50 (define-syntax FLOATvector-length
52 ((FLOATvector-length v) (vector-length v))))
54 (define-syntax nuc-const
56 ((FLOATnuc-const x ...) '#(x ...))))
62 ((FLOAT+ x y ...) (+ x (FLOAT+ y ...)))))
67 ((FLOAT- x y ...) (- x (FLOAT+ y ...)))))
73 ((FLOAT* x y ...) (* x (FLOAT* y ...)))))
78 ((FLOAT/ x y ...) (/ x (FLOAT* y ...)))))
82 ((FLOAT= x y) (= x y))))
86 ((FLOAT< x y) (< x y))))
88 (define-syntax FLOAT<=
90 ((FLOAT<= x y) (<= x y))))
94 ((FLOAT> x y) (> x y))))
96 (define-syntax FLOAT>=
98 ((FLOAT>= x y) (>= x y))))
100 (define-syntax FLOATnegative?
102 ((FLOATnegative? x) (< x 0.0))))
104 (define-syntax FLOATpositive?
106 ((FLOATpositive? x) (> x 0.0))))
108 (define-syntax FLOATzero?
110 ((FLOATzero? x) (= x 0.0))))
112 (define-syntax FLOATabs
114 ((FLOATabs x) (abs x))))
116 (define-syntax FLOATsin
118 ((FLOATsin x) (sin x))))
120 (define-syntax FLOATcos
122 ((FLOATcos x) (cos x))))
124 (define-syntax FLOATatan
126 ((FLOATatan x) (atan x))))
128 (define-syntax FLOATsqrt
130 ((FLOATsqrt x) (sqrt x))))
132 (define-syntax FLOATmin
134 ((FLOATmin x y) (min x y))))
136 (define-syntax FLOATmax
138 ((FLOATmax x y) (max x y))))
140 (define-syntax FLOATround
142 ((FLOATround x) (round x))))
144 (define-syntax FLOATinexact->exact
146 ((FLOATinexact->exact x) (inexact->exact x))))
148 ; Fixnum arithmetic everywhere else.
149 ; More fixnum macros can be found in prefix-chez.scm.
151 (define-syntax bitwise-or
153 ((bitwise-or x y) (logior x y))))
155 (define-syntax bitwise-and
157 ((bitwise-and x y) (logand x y))))
159 (define-syntax bitwise-not
161 ((bitwise-not x) (lognot x))))
164 ; -- MATH UTILITIES -----------------------------------------------------------
166 (define constant-pi 3.14159265358979323846)
167 (define constant-minus-pi -3.14159265358979323846)
168 (define constant-pi/2 1.57079632679489661923)
169 (define constant-minus-pi/2 -1.57079632679489661923)
171 (define (math-atan2 y x)
172 (cond ((FLOAT> x 0.0)
173 (FLOATatan (FLOAT/ y x)))
177 (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi)))
181 (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi)))))
183 ; -- POINTS -------------------------------------------------------------------
185 (define (make-pt x y z)
188 (define (pt-x pt) (FLOATvector-ref pt 0))
189 (define (pt-x-set! pt val) (FLOATvector-set! pt 0 val))
190 (define (pt-y pt) (FLOATvector-ref pt 1))
191 (define (pt-y-set! pt val) (FLOATvector-set! pt 1 val))
192 (define (pt-z pt) (FLOATvector-ref pt 2))
193 (define (pt-z-set! pt val) (FLOATvector-set! pt 2 val))
195 (define (pt-sub p1 p2)
196 (make-pt (FLOAT- (pt-x p1) (pt-x p2))
197 (FLOAT- (pt-y p1) (pt-y p2))
198 (FLOAT- (pt-z p1) (pt-z p2))))
200 (define (pt-dist p1 p2)
201 (let ((dx (FLOAT- (pt-x p1) (pt-x p2)))
202 (dy (FLOAT- (pt-y p1) (pt-y p2)))
203 (dz (FLOAT- (pt-z p1) (pt-z p2))))
204 (FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz)))))
210 (b (math-atan2 x z)))
211 (math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y)))
214 (math-atan2 (pt-x p) (pt-z p)))
216 ; -- COORDINATE TRANSFORMATIONS -----------------------------------------------
218 ; The notation for the transformations follows "Paul, R.P. (1981) Robot
219 ; Manipulators. MIT Press." with the exception that our transformation
220 ; matrices don't have the perspective terms and are the transpose of
221 ; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
222 ; Solid Modeling, Computer Science Press" Appendix A.
224 ; The components of a transformation matrix are named like this:
231 ; The components tx, ty, and tz are the translation vector.
233 (define (make-tfo a b c d e f g h i tx ty tz)
234 (FLOATvector a b c d e f g h i tx ty tz))
236 (define (tfo-a tfo) (FLOATvector-ref tfo 0))
237 (define (tfo-a-set! tfo val) (FLOATvector-set! tfo 0 val))
238 (define (tfo-b tfo) (FLOATvector-ref tfo 1))
239 (define (tfo-b-set! tfo val) (FLOATvector-set! tfo 1 val))
240 (define (tfo-c tfo) (FLOATvector-ref tfo 2))
241 (define (tfo-c-set! tfo val) (FLOATvector-set! tfo 2 val))
242 (define (tfo-d tfo) (FLOATvector-ref tfo 3))
243 (define (tfo-d-set! tfo val) (FLOATvector-set! tfo 3 val))
244 (define (tfo-e tfo) (FLOATvector-ref tfo 4))
245 (define (tfo-e-set! tfo val) (FLOATvector-set! tfo 4 val))
246 (define (tfo-f tfo) (FLOATvector-ref tfo 5))
247 (define (tfo-f-set! tfo val) (FLOATvector-set! tfo 5 val))
248 (define (tfo-g tfo) (FLOATvector-ref tfo 6))
249 (define (tfo-g-set! tfo val) (FLOATvector-set! tfo 6 val))
250 (define (tfo-h tfo) (FLOATvector-ref tfo 7))
251 (define (tfo-h-set! tfo val) (FLOATvector-set! tfo 7 val))
252 (define (tfo-i tfo) (FLOATvector-ref tfo 8))
253 (define (tfo-i-set! tfo val) (FLOATvector-set! tfo 8 val))
254 (define (tfo-tx tfo) (FLOATvector-ref tfo 9))
255 (define (tfo-tx-set! tfo val) (FLOATvector-set! tfo 9 val))
256 (define (tfo-ty tfo) (FLOATvector-ref tfo 10))
257 (define (tfo-ty-set! tfo val) (FLOATvector-set! tfo 10 val))
258 (define (tfo-tz tfo) (FLOATvector-ref tfo 11))
259 (define (tfo-tz-set! tfo val) (FLOATvector-set! tfo 11 val))
261 (define tfo-id ; the identity transformation matrix
268 ; The function "tfo-apply" multiplies a transformation matrix, tfo, by a
269 ; point vector, p. The result is a new point.
271 (define (tfo-apply tfo p)
276 (FLOAT+ (FLOAT* x (tfo-a tfo))
277 (FLOAT* y (tfo-d tfo))
278 (FLOAT* z (tfo-g tfo))
280 (FLOAT+ (FLOAT* x (tfo-b tfo))
281 (FLOAT* y (tfo-e tfo))
282 (FLOAT* z (tfo-h tfo))
284 (FLOAT+ (FLOAT* x (tfo-c tfo))
285 (FLOAT* y (tfo-f tfo))
286 (FLOAT* z (tfo-i tfo))
289 ; The function "tfo-combine" multiplies two transformation matrices A and B.
290 ; The result is a new matrix which cumulates the transformations described
293 (define (tfo-combine A B)
295 (FLOAT+ (FLOAT* (tfo-a A) (tfo-a B))
296 (FLOAT* (tfo-b A) (tfo-d B))
297 (FLOAT* (tfo-c A) (tfo-g B)))
298 (FLOAT+ (FLOAT* (tfo-a A) (tfo-b B))
299 (FLOAT* (tfo-b A) (tfo-e B))
300 (FLOAT* (tfo-c A) (tfo-h B)))
301 (FLOAT+ (FLOAT* (tfo-a A) (tfo-c B))
302 (FLOAT* (tfo-b A) (tfo-f B))
303 (FLOAT* (tfo-c A) (tfo-i B)))
304 (FLOAT+ (FLOAT* (tfo-d A) (tfo-a B))
305 (FLOAT* (tfo-e A) (tfo-d B))
306 (FLOAT* (tfo-f A) (tfo-g B)))
307 (FLOAT+ (FLOAT* (tfo-d A) (tfo-b B))
308 (FLOAT* (tfo-e A) (tfo-e B))
309 (FLOAT* (tfo-f A) (tfo-h B)))
310 (FLOAT+ (FLOAT* (tfo-d A) (tfo-c B))
311 (FLOAT* (tfo-e A) (tfo-f B))
312 (FLOAT* (tfo-f A) (tfo-i B)))
313 (FLOAT+ (FLOAT* (tfo-g A) (tfo-a B))
314 (FLOAT* (tfo-h A) (tfo-d B))
315 (FLOAT* (tfo-i A) (tfo-g B)))
316 (FLOAT+ (FLOAT* (tfo-g A) (tfo-b B))
317 (FLOAT* (tfo-h A) (tfo-e B))
318 (FLOAT* (tfo-i A) (tfo-h B)))
319 (FLOAT+ (FLOAT* (tfo-g A) (tfo-c B))
320 (FLOAT* (tfo-h A) (tfo-f B))
321 (FLOAT* (tfo-i A) (tfo-i B)))
322 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B))
323 (FLOAT* (tfo-ty A) (tfo-d B))
324 (FLOAT* (tfo-tz A) (tfo-g B))
326 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B))
327 (FLOAT* (tfo-ty A) (tfo-e B))
328 (FLOAT* (tfo-tz A) (tfo-h B))
330 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B))
331 (FLOAT* (tfo-ty A) (tfo-f B))
332 (FLOAT* (tfo-tz A) (tfo-i B))
335 ; The function "tfo-inv-ortho" computes the inverse of a homogeneous
336 ; transformation matrix.
338 (define (tfo-inv-ortho tfo)
339 (let* ((tx (tfo-tx tfo))
343 (tfo-a tfo) (tfo-d tfo) (tfo-g tfo)
344 (tfo-b tfo) (tfo-e tfo) (tfo-h tfo)
345 (tfo-c tfo) (tfo-f tfo) (tfo-i tfo)
346 (FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx)
347 (FLOAT* (tfo-b tfo) ty)
348 (FLOAT* (tfo-c tfo) tz)))
349 (FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx)
350 (FLOAT* (tfo-e tfo) ty)
351 (FLOAT* (tfo-f tfo) tz)))
352 (FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx)
353 (FLOAT* (tfo-h tfo) ty)
354 (FLOAT* (tfo-i tfo) tz))))))
356 ; Given three points p1, p2, and p3, the function "tfo-align" computes
357 ; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
358 ; mapped to the Y axis and p3 gets mapped to the YZ plane.
360 (define (tfo-align p1 p2 p3)
361 (let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1))
362 (x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3))
363 (x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1))
364 (rotpY (pt-sub p2 p1))
366 (Theta (pt-theta rotpY))
367 (sinP (FLOATsin Phi))
368 (sinT (FLOATsin Theta))
369 (cosP (FLOATcos Phi))
370 (cosT (FLOATcos Theta))
371 (sinPsinT (FLOAT* sinP sinT))
372 (sinPcosT (FLOAT* sinP cosT))
373 (cosPsinT (FLOAT* cosP sinT))
374 (cosPcosT (FLOAT* cosP cosT))
377 (FLOAT- (FLOAT* cosT x31)
379 (FLOAT+ (FLOAT* sinPsinT x31)
381 (FLOAT* sinPcosT z31))
382 (FLOAT+ (FLOAT* cosPsinT x31)
383 (FLOAT- (FLOAT* sinP y31))
384 (FLOAT* cosPcosT z31))))
385 (Rho (pt-theta rotpZ))
386 (cosR (FLOATcos Rho))
387 (sinR (FLOATsin Rho))
388 (x (FLOAT+ (FLOAT- (FLOAT* x1 cosT))
390 (y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT))
392 (FLOAT* z1 sinPcosT)))
393 (z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT))
395 (FLOAT* z1 cosPcosT))))
397 (FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR))
399 (FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR))
402 (FLOAT- (FLOAT* sinP cosR))
403 (FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR))
405 (FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR))
406 (FLOAT- (FLOAT* x cosR) (FLOAT* z sinR))
408 (FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR)))))
410 ; -- NUCLEIC ACID CONFORMATIONS DATA BASE -------------------------------------
412 ; Numbering of atoms follows the paper:
414 ; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
415 ; (1983) Abbreviations and Symbols for the Description of
416 ; Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
419 ; In the atom names, we have used "*" instead of "'".
421 ; Define part common to all 4 nucleotide types.
423 (define (nuc-dgf-base-tfo nuc) (vector-ref nuc 0))
424 (define (nuc-dgf-base-tfo-set! nuc val) (vector-set! nuc 0 val))
425 (define (nuc-P-O3*-275-tfo nuc) (vector-ref nuc 1))
426 (define (nuc-P-O3*-275-tfo-set! nuc val) (vector-set! nuc 1 val))
427 (define (nuc-P-O3*-180-tfo nuc) (vector-ref nuc 2))
428 (define (nuc-P-O3*-180-tfo-set! nuc val) (vector-set! nuc 2 val))
429 (define (nuc-P-O3*-60-tfo nuc) (vector-ref nuc 3))
430 (define (nuc-P-O3*-60-tfo-set! nuc val) (vector-set! nuc 3 val))
431 (define (nuc-P nuc) (vector-ref nuc 4))
432 (define (nuc-P-set! nuc val) (vector-set! nuc 4 val))
433 (define (nuc-O1P nuc) (vector-ref nuc 5))
434 (define (nuc-O1P-set! nuc val) (vector-set! nuc 5 val))
435 (define (nuc-O2P nuc) (vector-ref nuc 6))
436 (define (nuc-O2P-set! nuc val) (vector-set! nuc 6 val))
437 (define (nuc-O5* nuc) (vector-ref nuc 7))
438 (define (nuc-O5*-set! nuc val) (vector-set! nuc 7 val))
439 (define (nuc-C5* nuc) (vector-ref nuc 8))
440 (define (nuc-C5*-set! nuc val) (vector-set! nuc 8 val))
441 (define (nuc-H5* nuc) (vector-ref nuc 9))
442 (define (nuc-H5*-set! nuc val) (vector-set! nuc 9 val))
443 (define (nuc-H5** nuc) (vector-ref nuc 10))
444 (define (nuc-H5**-set! nuc val) (vector-set! nuc 10 val))
445 (define (nuc-C4* nuc) (vector-ref nuc 11))
446 (define (nuc-C4*-set! nuc val) (vector-set! nuc 11 val))
447 (define (nuc-H4* nuc) (vector-ref nuc 12))
448 (define (nuc-H4*-set! nuc val) (vector-set! nuc 12 val))
449 (define (nuc-O4* nuc) (vector-ref nuc 13))
450 (define (nuc-O4*-set! nuc val) (vector-set! nuc 13 val))
451 (define (nuc-C1* nuc) (vector-ref nuc 14))
452 (define (nuc-C1*-set! nuc val) (vector-set! nuc 14 val))
453 (define (nuc-H1* nuc) (vector-ref nuc 15))
454 (define (nuc-H1*-set! nuc val) (vector-set! nuc 15 val))
455 (define (nuc-C2* nuc) (vector-ref nuc 16))
456 (define (nuc-C2*-set! nuc val) (vector-set! nuc 16 val))
457 (define (nuc-H2** nuc) (vector-ref nuc 17))
458 (define (nuc-H2**-set! nuc val) (vector-set! nuc 17 val))
459 (define (nuc-O2* nuc) (vector-ref nuc 18))
460 (define (nuc-O2*-set! nuc val) (vector-set! nuc 18 val))
461 (define (nuc-H2* nuc) (vector-ref nuc 19))
462 (define (nuc-H2*-set! nuc val) (vector-set! nuc 19 val))
463 (define (nuc-C3* nuc) (vector-ref nuc 20))
464 (define (nuc-C3*-set! nuc val) (vector-set! nuc 20 val))
465 (define (nuc-H3* nuc) (vector-ref nuc 21))
466 (define (nuc-H3*-set! nuc val) (vector-set! nuc 21 val))
467 (define (nuc-O3* nuc) (vector-ref nuc 22))
468 (define (nuc-O3*-set! nuc val) (vector-set! nuc 22 val))
469 (define (nuc-N1 nuc) (vector-ref nuc 23))
470 (define (nuc-N1-set! nuc val) (vector-set! nuc 23 val))
471 (define (nuc-N3 nuc) (vector-ref nuc 24))
472 (define (nuc-N3-set! nuc val) (vector-set! nuc 24 val))
473 (define (nuc-C2 nuc) (vector-ref nuc 25))
474 (define (nuc-C2-set! nuc val) (vector-set! nuc 25 val))
475 (define (nuc-C4 nuc) (vector-ref nuc 26))
476 (define (nuc-C4-set! nuc val) (vector-set! nuc 26 val))
477 (define (nuc-C5 nuc) (vector-ref nuc 27))
478 (define (nuc-C5-set! nuc val) (vector-set! nuc 27 val))
479 (define (nuc-C6 nuc) (vector-ref nuc 28))
480 (define (nuc-C6-set! nuc val) (vector-set! nuc 28 val))
482 ; Define remaining atoms for each nucleotide type.
484 (define (make-rA dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
485 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
486 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
487 N6 N7 N9 C8 H2 H61 H62 H8)
488 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
489 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
490 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
491 'rA N6 N7 N9 C8 H2 H61 H62 H8))
493 (define (rA? nuc) (eq? (vector-ref nuc 29) 'rA))
495 (define (rA-N6 nuc) (vector-ref nuc 30))
496 (define (rA-N6-set! nuc val) (vector-set! nuc 30 val))
497 (define (rA-N7 nuc) (vector-ref nuc 31))
498 (define (rA-N7-set! nuc val) (vector-set! nuc 31 val))
499 (define (rA-N9 nuc) (vector-ref nuc 32))
500 (define (rA-N9-set! nuc val) (vector-set! nuc 32 val))
501 (define (rA-C8 nuc) (vector-ref nuc 33))
502 (define (rA-C8-set! nuc val) (vector-set! nuc 33 val))
503 (define (rA-H2 nuc) (vector-ref nuc 34))
504 (define (rA-H2-set! nuc val) (vector-set! nuc 34 val))
505 (define (rA-H61 nuc) (vector-ref nuc 35))
506 (define (rA-H61-set! nuc val) (vector-set! nuc 35 val))
507 (define (rA-H62 nuc) (vector-ref nuc 36))
508 (define (rA-H62-set! nuc val) (vector-set! nuc 36 val))
509 (define (rA-H8 nuc) (vector-ref nuc 37))
510 (define (rA-H8-set! nuc val) (vector-set! nuc 37 val))
512 (define (make-rC dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
513 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
514 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
516 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
517 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
518 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
519 'rC N4 O2 H41 H42 H5 H6))
521 (define (rC? nuc) (eq? (vector-ref nuc 29) 'rC))
523 (define (rC-N4 nuc) (vector-ref nuc 30))
524 (define (rC-N4-set! nuc val) (vector-set! nuc 30 val))
525 (define (rC-O2 nuc) (vector-ref nuc 31))
526 (define (rC-O2-set! nuc val) (vector-set! nuc 31 val))
527 (define (rC-H41 nuc) (vector-ref nuc 32))
528 (define (rC-H41-set! nuc val) (vector-set! nuc 32 val))
529 (define (rC-H42 nuc) (vector-ref nuc 33))
530 (define (rC-H42-set! nuc val) (vector-set! nuc 33 val))
531 (define (rC-H5 nuc) (vector-ref nuc 34))
532 (define (rC-H5-set! nuc val) (vector-set! nuc 34 val))
533 (define (rC-H6 nuc) (vector-ref nuc 35))
534 (define (rC-H6-set! nuc val) (vector-set! nuc 35 val))
536 (define (make-rG dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
537 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
538 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
539 N2 N7 N9 C8 O6 H1 H21 H22 H8)
540 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
541 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
542 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
543 'rG N2 N7 N9 C8 O6 H1 H21 H22 H8))
545 (define (rG? nuc) (eq? (vector-ref nuc 29) 'rG))
547 (define (rG-N2 nuc) (vector-ref nuc 30))
548 (define (rG-N2-set! nuc val) (vector-set! nuc 30 val))
549 (define (rG-N7 nuc) (vector-ref nuc 31))
550 (define (rG-N7-set! nuc val) (vector-set! nuc 31 val))
551 (define (rG-N9 nuc) (vector-ref nuc 32))
552 (define (rG-N9-set! nuc val) (vector-set! nuc 32 val))
553 (define (rG-C8 nuc) (vector-ref nuc 33))
554 (define (rG-C8-set! nuc val) (vector-set! nuc 33 val))
555 (define (rG-O6 nuc) (vector-ref nuc 34))
556 (define (rG-O6-set! nuc val) (vector-set! nuc 34 val))
557 (define (rG-H1 nuc) (vector-ref nuc 35))
558 (define (rG-H1-set! nuc val) (vector-set! nuc 35 val))
559 (define (rG-H21 nuc) (vector-ref nuc 36))
560 (define (rG-H21-set! nuc val) (vector-set! nuc 36 val))
561 (define (rG-H22 nuc) (vector-ref nuc 37))
562 (define (rG-H22-set! nuc val) (vector-set! nuc 37 val))
563 (define (rG-H8 nuc) (vector-ref nuc 38))
564 (define (rG-H8-set! nuc val) (vector-set! nuc 38 val))
566 (define (make-rU dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
567 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
568 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
570 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
571 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
572 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
575 (define (rU? nuc) (eq? (vector-ref nuc 29) 'rU))
577 (define (rU-O2 nuc) (vector-ref nuc 30))
578 (define (rU-O2-set! nuc val) (vector-set! nuc 30 val))
579 (define (rU-O4 nuc) (vector-ref nuc 31))
580 (define (rU-O4-set! nuc val) (vector-set! nuc 31 val))
581 (define (rU-H3 nuc) (vector-ref nuc 32))
582 (define (rU-H3-set! nuc val) (vector-set! nuc 32 val))
583 (define (rU-H5 nuc) (vector-ref nuc 33))
584 (define (rU-H5-set! nuc val) (vector-set! nuc 33 val))
585 (define (rU-H6 nuc) (vector-ref nuc 34))
586 (define (rU-H6-set! nuc val) (vector-set! nuc 34 val))
588 ; Database of nucleotide conformations:
592 #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
593 0.2679 -0.5509 -0.7904
595 0.0073 8.4030 0.6232)
596 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
597 -0.0433 -0.4257 0.9038
598 -0.5788 0.7480 0.3246
599 1.5227 6.9114 -7.0765)
600 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
602 -0.8042 0.0203 0.5941
603 -6.9472 -4.1186 -5.9108)
604 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
605 -0.8247 0.5587 -0.0878
607 6.2694 -7.0540 3.3316)
608 #( 2.8930 8.5380 -3.3280) ; P
609 #( 1.6980 7.6960 -3.5570) ; O1P
610 #( 3.2260 9.5010 -4.4020) ; O2P
611 #( 4.1590 7.6040 -3.0340) ; O5*
612 #( 5.4550 8.2120 -2.8810) ; C5*
613 #( 5.4546 8.8508 -1.9978) ; H5*
614 #( 5.7588 8.6625 -3.8259) ; H5**
615 #( 6.4970 7.1480 -2.5980) ; C4*
616 #( 7.4896 7.5919 -2.5214) ; H4*
617 #( 6.1630 6.4860 -1.3440) ; O4*
618 #( 6.5400 5.1200 -1.4190) ; C1*
619 #( 7.2763 4.9681 -0.6297) ; H1*
620 #( 7.1940 4.8830 -2.7770) ; C2*
621 #( 6.8667 3.9183 -3.1647) ; H2**
622 #( 8.5860 5.0910 -2.6140) ; O2*
623 #( 8.9510 4.7626 -1.7890) ; H2*
624 #( 6.5720 6.0040 -3.6090) ; C3*
625 #( 5.5636 5.7066 -3.8966) ; H3*
626 #( 7.3801 6.3562 -4.7350) ; O3*
627 #( 4.7150 0.4910 -0.1360) ; N1
628 #( 6.3490 2.1730 -0.6020) ; N3
629 #( 5.9530 0.9650 -0.2670) ; C2
630 #( 5.2900 2.9790 -0.8260) ; C4
631 #( 3.9720 2.6390 -0.7330) ; C5
632 #( 3.6770 1.3160 -0.3660) ; C6
634 #( 2.4280 0.8450 -0.2360) ; N6
635 #( 3.1660 3.7290 -1.0360) ; N7
636 #( 5.3170 4.2990 -1.1930) ; N9
637 #( 4.0100 4.6780 -1.2990) ; C8
638 #( 6.6890 0.1903 -0.0518) ; H2
639 #( 1.6470 1.4460 -0.4040) ; H61
640 #( 2.2780 -0.1080 -0.0280) ; H62
641 #( 3.4421 5.5744 -1.5482) ; H8
646 #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
647 0.2617 -0.5567 -0.7884
649 0.0359 8.3929 0.5532)
650 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
651 -0.0433 -0.4257 0.9038
652 -0.5788 0.7480 0.3246
653 1.5227 6.9114 -7.0765)
654 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
656 -0.8042 0.0203 0.5941
657 -6.9472 -4.1186 -5.9108)
658 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
659 -0.8247 0.5587 -0.0878
661 6.2694 -7.0540 3.3316)
662 #( 2.8930 8.5380 -3.3280) ; P
663 #( 1.6980 7.6960 -3.5570) ; O1P
664 #( 3.2260 9.5010 -4.4020) ; O2P
665 #( 4.1590 7.6040 -3.0340) ; O5*
666 #( 5.4352 8.2183 -2.7757) ; C5*
667 #( 5.3830 8.7883 -1.8481) ; H5*
668 #( 5.7729 8.7436 -3.6691) ; H5**
669 #( 6.4830 7.1518 -2.5252) ; C4*
670 #( 7.4749 7.5972 -2.4482) ; H4*
671 #( 6.1626 6.4620 -1.2827) ; O4*
672 #( 6.5431 5.0992 -1.3905) ; C1*
673 #( 7.2871 4.9328 -0.6114) ; H1*
674 #( 7.1852 4.8935 -2.7592) ; C2*
675 #( 6.8573 3.9363 -3.1645) ; H2**
676 #( 8.5780 5.1025 -2.6046) ; O2*
677 #( 8.9516 4.7577 -1.7902) ; H2*
678 #( 6.5522 6.0300 -3.5612) ; C3*
679 #( 5.5420 5.7356 -3.8459) ; H3*
680 #( 7.3487 6.4089 -4.6867) ; O3*
681 #( 4.7442 0.4514 -0.1390) ; N1
682 #( 6.3687 2.1459 -0.5926) ; N3
683 #( 5.9795 0.9335 -0.2657) ; C2
684 #( 5.3052 2.9471 -0.8125) ; C4
685 #( 3.9891 2.5987 -0.7230) ; C5
686 #( 3.7016 1.2717 -0.3647) ; C6
688 #( 2.4553 0.7925 -0.2390) ; N6
689 #( 3.1770 3.6859 -1.0198) ; N7
690 #( 5.3247 4.2695 -1.1710) ; N9
691 #( 4.0156 4.6415 -1.2759) ; C8
692 #( 6.7198 0.1618 -0.0547) ; H2
693 #( 1.6709 1.3900 -0.4039) ; H61
694 #( 2.3107 -0.1627 -0.0373) ; H62
695 #( 3.4426 5.5361 -1.5199) ; H8
700 #( 0.5566 0.0449 0.8296 ; dgf-base-tfo
701 0.5125 0.7673 -0.3854
702 -0.6538 0.6397 0.4041
703 -9.1161 -3.7679 -2.9968)
704 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
705 -0.0433 -0.4257 0.9038
706 -0.5788 0.7480 0.3246
707 1.5227 6.9114 -7.0765)
708 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
710 -0.8042 0.0203 0.5941
711 -6.9472 -4.1186 -5.9108)
712 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
713 -0.8247 0.5587 -0.0878
715 6.2694 -7.0540 3.3316)
716 #( 2.8930 8.5380 -3.3280) ; P
717 #( 1.6980 7.6960 -3.5570) ; O1P
718 #( 3.2260 9.5010 -4.4020) ; O2P
719 #( 4.1590 7.6040 -3.0340) ; O5*
720 #( 4.5778 6.6594 -4.0364) ; C5*
721 #( 4.9220 7.1963 -4.9204) ; H5*
722 #( 3.7996 5.9091 -4.1764) ; H5**
723 #( 5.7873 5.8869 -3.5482) ; C4*
724 #( 6.0405 5.0875 -4.2446) ; H4*
725 #( 6.9135 6.8036 -3.4310) ; O4*
726 #( 7.7293 6.4084 -2.3392) ; C1*
727 #( 8.7078 6.1815 -2.7624) ; H1*
728 #( 7.1305 5.1418 -1.7347) ; C2*
729 #( 7.2040 5.1982 -0.6486) ; H2**
730 #( 7.7417 4.0392 -2.3813) ; O2*
731 #( 8.6785 4.1443 -2.5630) ; H2*
732 #( 5.6666 5.2728 -2.1536) ; C3*
733 #( 5.1747 5.9805 -1.4863) ; H3*
734 #( 4.9997 4.0086 -2.1973) ; O3*
735 #( 10.3245 8.5459 1.5467) ; N1
736 #( 9.8051 6.9432 -0.1497) ; N3
737 #( 10.5175 7.4328 0.8408) ; C2
738 #( 8.7523 7.7422 -0.4228) ; C4
739 #( 8.4257 8.9060 0.2099) ; C5
740 #( 9.2665 9.3242 1.2540) ; C6
742 #( 9.0664 10.4462 1.9610) ; N6
743 #( 7.2750 9.4537 -0.3428) ; N7
744 #( 7.7962 7.5519 -1.3859) ; N9
745 #( 6.9479 8.6157 -1.2771) ; C8
746 #( 11.4063 6.9047 1.1859) ; H2
747 #( 8.2845 11.0341 1.7552) ; H61
748 #( 9.6584 10.6647 2.7198) ; H62
749 #( 6.0430 8.9853 -1.7594) ; H8
754 #( -0.5021 0.0731 0.8617 ; dgf-base-tfo
755 -0.8112 0.3054 -0.4986
756 -0.2996 -0.9494 -0.0940
757 6.4273 -5.1944 -3.7807)
758 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
759 -0.0433 -0.4257 0.9038
760 -0.5788 0.7480 0.3246
761 1.5227 6.9114 -7.0765)
762 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
764 -0.8042 0.0203 0.5941
765 -6.9472 -4.1186 -5.9108)
766 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
767 -0.8247 0.5587 -0.0878
769 6.2694 -7.0540 3.3316)
770 #( 2.8930 8.5380 -3.3280) ; P
771 #( 1.6980 7.6960 -3.5570) ; O1P
772 #( 3.2260 9.5010 -4.4020) ; O2P
773 #( 4.1590 7.6040 -3.0340) ; O5*
774 #( 4.1214 6.7116 -1.9049) ; C5*
775 #( 3.3465 5.9610 -2.0607) ; H5*
776 #( 4.0789 7.2928 -0.9837) ; H5**
777 #( 5.4170 5.9293 -1.8186) ; C4*
778 #( 5.4506 5.3400 -0.9023) ; H4*
779 #( 5.5067 5.0417 -2.9703) ; O4*
780 #( 6.8650 4.9152 -3.3612) ; C1*
781 #( 7.1090 3.8577 -3.2603) ; H1*
782 #( 7.7152 5.7282 -2.3894) ; C2*
783 #( 8.5029 6.2356 -2.9463) ; H2**
784 #( 8.1036 4.8568 -1.3419) ; O2*
785 #( 8.3270 3.9651 -1.6184) ; H2*
786 #( 6.7003 6.7565 -1.8911) ; C3*
787 #( 6.5898 7.5329 -2.6482) ; H3*
788 #( 7.0505 7.2878 -0.6105) ; O3*
789 #( 9.6740 4.7656 -7.6614) ; N1
790 #( 9.0739 4.3013 -5.3941) ; N3
791 #( 9.8416 4.2192 -6.4581) ; C2
792 #( 7.9885 5.0632 -5.6446) ; C4
793 #( 7.6822 5.6856 -6.8194) ; C5
794 #( 8.5831 5.5215 -7.8840) ; C6
796 #( 8.4084 6.0747 -9.0933) ; N6
797 #( 6.4857 6.3816 -6.7035) ; N7
798 #( 6.9740 5.3703 -4.7760) ; N9
799 #( 6.1133 6.1613 -5.4808) ; C8
800 #( 10.7627 3.6375 -6.4220) ; H2
801 #( 7.6031 6.6390 -9.2733) ; H61
802 #( 9.1004 5.9708 -9.7893) ; H62
803 #( 5.1705 6.6830 -5.3167) ; H8
808 #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
809 0.8304 -0.5567 -0.0237
811 -0.5075 8.3929 0.2229)
812 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
813 -0.0433 -0.4257 0.9038
814 -0.5788 0.7480 0.3246
815 1.5227 6.9114 -7.0765)
816 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
818 -0.8042 0.0203 0.5941
819 -6.9472 -4.1186 -5.9108)
820 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
821 -0.8247 0.5587 -0.0878
823 6.2694 -7.0540 3.3316)
824 #( 2.8930 8.5380 -3.3280) ; P
825 #( 1.6980 7.6960 -3.5570) ; O1P
826 #( 3.2260 9.5010 -4.4020) ; O2P
827 #( 4.1590 7.6040 -3.0340) ; O5*
828 #( 5.4352 8.2183 -2.7757) ; C5*
829 #( 5.3830 8.7883 -1.8481) ; H5*
830 #( 5.7729 8.7436 -3.6691) ; H5**
831 #( 6.4830 7.1518 -2.5252) ; C4*
832 #( 7.4749 7.5972 -2.4482) ; H4*
833 #( 6.1626 6.4620 -1.2827) ; O4*
834 #( 6.5431 5.0992 -1.3905) ; C1*
835 #( 7.2871 4.9328 -0.6114) ; H1*
836 #( 7.1852 4.8935 -2.7592) ; C2*
837 #( 6.8573 3.9363 -3.1645) ; H2**
838 #( 8.5780 5.1025 -2.6046) ; O2*
839 #( 8.9516 4.7577 -1.7902) ; H2*
840 #( 6.5522 6.0300 -3.5612) ; C3*
841 #( 5.5420 5.7356 -3.8459) ; H3*
842 #( 7.3487 6.4089 -4.6867) ; O3*
843 #( 3.6343 2.6680 2.0783) ; N1
844 #( 5.4505 3.9805 1.2446) ; N3
845 #( 4.7540 3.3816 2.1851) ; C2
846 #( 4.8805 3.7951 0.0354) ; C4
847 #( 3.7416 3.0925 -0.2305) ; C5
848 #( 3.0873 2.4980 0.8606) ; C6
850 #( 1.9600 1.7805 0.7462) ; N6
851 #( 3.4605 3.1184 -1.5906) ; N7
852 #( 5.3247 4.2695 -1.1710) ; N9
853 #( 4.4244 3.8244 -2.0953) ; C8
854 #( 5.0814 3.4352 3.2234) ; H2
855 #( 1.5423 1.6454 -0.1520) ; H61
856 #( 1.5716 1.3398 1.5392) ; H62
857 #( 4.2675 3.8876 -3.1721) ; H8
862 #( -0.5891 0.0449 0.8068 ; dgf-base-tfo
864 -0.6034 0.6397 -0.4762
865 -0.3019 -3.7679 -9.5913)
866 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
867 -0.0433 -0.4257 0.9038
868 -0.5788 0.7480 0.3246
869 1.5227 6.9114 -7.0765)
870 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
872 -0.8042 0.0203 0.5941
873 -6.9472 -4.1186 -5.9108)
874 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
875 -0.8247 0.5587 -0.0878
877 6.2694 -7.0540 3.3316)
878 #( 2.8930 8.5380 -3.3280) ; P
879 #( 1.6980 7.6960 -3.5570) ; O1P
880 #( 3.2260 9.5010 -4.4020) ; O2P
881 #( 4.1590 7.6040 -3.0340) ; O5*
882 #( 4.5778 6.6594 -4.0364) ; C5*
883 #( 4.9220 7.1963 -4.9204) ; H5*
884 #( 3.7996 5.9091 -4.1764) ; H5**
885 #( 5.7873 5.8869 -3.5482) ; C4*
886 #( 6.0405 5.0875 -4.2446) ; H4*
887 #( 6.9135 6.8036 -3.4310) ; O4*
888 #( 7.7293 6.4084 -2.3392) ; C1*
889 #( 8.7078 6.1815 -2.7624) ; H1*
890 #( 7.1305 5.1418 -1.7347) ; C2*
891 #( 7.2040 5.1982 -0.6486) ; H2**
892 #( 7.7417 4.0392 -2.3813) ; O2*
893 #( 8.6785 4.1443 -2.5630) ; H2*
894 #( 5.6666 5.2728 -2.1536) ; C3*
895 #( 5.1747 5.9805 -1.4863) ; H3*
896 #( 4.9997 4.0086 -2.1973) ; O3*
897 #( 10.2594 10.6774 -1.0056) ; N1
898 #( 9.7528 8.7080 -2.2631) ; N3
899 #( 10.4471 9.7876 -1.9791) ; C2
900 #( 8.7271 8.5575 -1.3991) ; C4
901 #( 8.4100 9.3803 -0.3580) ; C5
902 #( 9.2294 10.5030 -0.1574) ; C6
904 #( 9.0349 11.3951 0.8250) ; N6
905 #( 7.2891 8.9068 0.3121) ; N7
906 #( 7.7962 7.5519 -1.3859) ; N9
907 #( 6.9702 7.8292 -0.3353) ; C8
908 #( 11.3132 10.0537 -2.5851) ; H2
909 #( 8.2741 11.2784 1.4629) ; H61
910 #( 9.6733 12.1368 0.9529) ; H62
911 #( 6.0888 7.3990 0.1403) ; H8
916 #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
917 0.1912 0.3054 -0.9328
918 -0.0141 -0.9494 -0.3137
919 5.7506 -5.1944 4.7470)
920 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
921 -0.0433 -0.4257 0.9038
922 -0.5788 0.7480 0.3246
923 1.5227 6.9114 -7.0765)
924 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
926 -0.8042 0.0203 0.5941
927 -6.9472 -4.1186 -5.9108)
928 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
929 -0.8247 0.5587 -0.0878
931 6.2694 -7.0540 3.3316)
932 #( 2.8930 8.5380 -3.3280) ; P
933 #( 1.6980 7.6960 -3.5570) ; O1P
934 #( 3.2260 9.5010 -4.4020) ; O2P
935 #( 4.1590 7.6040 -3.0340) ; O5*
936 #( 4.1214 6.7116 -1.9049) ; C5*
937 #( 3.3465 5.9610 -2.0607) ; H5*
938 #( 4.0789 7.2928 -0.9837) ; H5**
939 #( 5.4170 5.9293 -1.8186) ; C4*
940 #( 5.4506 5.3400 -0.9023) ; H4*
941 #( 5.5067 5.0417 -2.9703) ; O4*
942 #( 6.8650 4.9152 -3.3612) ; C1*
943 #( 7.1090 3.8577 -3.2603) ; H1*
944 #( 7.7152 5.7282 -2.3894) ; C2*
945 #( 8.5029 6.2356 -2.9463) ; H2**
946 #( 8.1036 4.8568 -1.3419) ; O2*
947 #( 8.3270 3.9651 -1.6184) ; H2*
948 #( 6.7003 6.7565 -1.8911) ; C3*
949 #( 6.5898 7.5329 -2.6482) ; H3*
950 #( 7.0505 7.2878 -0.6105) ; O3*
951 #( 6.6624 3.5061 -8.2986) ; N1
952 #( 6.5810 3.2570 -5.9221) ; N3
953 #( 6.5151 2.8263 -7.1625) ; C2
954 #( 6.8364 4.5817 -5.8882) ; C4
955 #( 7.0116 5.4064 -6.9609) ; C5
956 #( 6.9173 4.8260 -8.2361) ; C6
958 #( 7.0668 5.5163 -9.3763) ; N6
959 #( 7.2573 6.7070 -6.5394) ; N7
960 #( 6.9740 5.3703 -4.7760) ; N9
961 #( 7.2238 6.6275 -5.2453) ; C8
962 #( 6.3146 1.7741 -7.3641) ; H2
963 #( 7.2568 6.4972 -9.3456) ; H61
964 #( 7.0437 5.0478 -10.2446) ; H62
965 #( 7.4108 7.6227 -4.8418) ; H8
970 #( 0.2379 0.1310 -0.9624 ; dgf-base-tfo
971 -0.5876 -0.7696 -0.2499
972 -0.7734 0.6249 -0.1061
973 30.9870 -26.9344 42.6416)
974 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
975 0.2952 -0.9481 -0.1180
976 0.5882 0.2777 -0.7595
977 -58.8919 -11.3095 6.0866)
978 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
979 0.9731 -0.0359 -0.2275
980 -0.2290 -0.2532 -0.9399
981 3.5401 -29.7913 52.2796)
982 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
983 -0.1183 0.1805 -0.9764
984 0.4380 -0.8730 -0.2145
985 19.9023 54.8054 15.2799)
986 #( 41.8210 8.3880 43.5890) ; P
987 #( 42.5400 8.0450 44.8330) ; O1P
988 #( 42.2470 9.6920 42.9910) ; O2P
989 #( 40.2550 8.2030 43.7340) ; O5*
990 #( 39.3505 8.4697 42.6565) ; C5*
991 #( 39.1377 7.5433 42.1230) ; H5*
992 #( 39.7203 9.3119 42.0717) ; H5**
993 #( 38.0405 8.9195 43.2869) ; C4*
994 #( 37.3687 9.3036 42.5193) ; H4*
995 #( 37.4319 7.8146 43.9387) ; O4*
996 #( 37.1959 8.1354 45.3237) ; C1*
997 #( 36.1788 8.5202 45.3970) ; H1*
998 #( 38.1721 9.2328 45.6504) ; C2*
999 #( 39.1555 8.7939 45.8188) ; H2**
1000 #( 37.7862 10.0617 46.7013) ; O2*
1001 #( 37.3087 9.6229 47.4092) ; H2*
1002 #( 38.1844 10.0268 44.3367) ; C3*
1003 #( 39.1578 10.5054 44.2289) ; H3*
1004 #( 37.0547 10.9127 44.3441) ; O3*
1005 #( 34.8811 4.2072 47.5784) ; N1
1006 #( 35.1084 6.1336 46.1818) ; N3
1007 #( 34.4108 5.1360 46.7207) ; C2
1008 #( 36.3908 6.1224 46.6053) ; C4
1009 #( 36.9819 5.2334 47.4697) ; C5
1010 #( 36.1786 4.1985 48.0035) ; C6
1012 #( 36.6103 3.2749 48.8452) ; N6
1013 #( 38.3236 5.5522 47.6595) ; N7
1014 #( 37.3887 7.0024 46.2437) ; N9
1015 #( 38.5055 6.6096 46.9057) ; C8
1016 #( 33.3553 5.0152 46.4771) ; H2
1017 #( 37.5730 3.2804 49.1507) ; H61
1018 #( 35.9775 2.5638 49.1828) ; H62
1019 #( 39.5461 6.9184 47.0041) ; H8
1024 #( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo
1025 0.9789 -0.1638 0.1220
1026 -0.1731 -0.9824 0.0698
1027 -2.9039 47.2655 33.0094)
1028 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
1029 0.2952 -0.9481 -0.1180
1030 0.5882 0.2777 -0.7595
1031 -58.8919 -11.3095 6.0866)
1032 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
1033 0.9731 -0.0359 -0.2275
1034 -0.2290 -0.2532 -0.9399
1035 3.5401 -29.7913 52.2796)
1036 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
1037 -0.1183 0.1805 -0.9764
1038 0.4380 -0.8730 -0.2145
1039 19.9023 54.8054 15.2799)
1040 #( 41.8210 8.3880 43.5890) ; P
1041 #( 42.5400 8.0450 44.8330) ; O1P
1042 #( 42.2470 9.6920 42.9910) ; O2P
1043 #( 40.2550 8.2030 43.7340) ; O5*
1044 #( 39.4850 8.9301 44.6977) ; C5*
1045 #( 39.0638 9.8199 44.2296) ; H5*
1046 #( 40.0757 9.0713 45.6029) ; H5**
1047 #( 38.3102 8.0414 45.0789) ; C4*
1048 #( 37.7842 8.4637 45.9351) ; H4*
1049 #( 37.4200 7.9453 43.9769) ; O4*
1050 #( 37.2249 6.5609 43.6273) ; C1*
1051 #( 36.3360 6.2168 44.1561) ; H1*
1052 #( 38.4347 5.8414 44.1590) ; C2*
1053 #( 39.2688 5.9974 43.4749) ; H2**
1054 #( 38.2344 4.4907 44.4348) ; O2*
1055 #( 37.6374 4.0386 43.8341) ; H2*
1056 #( 38.6926 6.6079 45.4637) ; C3*
1057 #( 39.7585 6.5640 45.6877) ; H3*
1058 #( 37.8238 6.0705 46.4723) ; O3*
1059 #( 33.9162 6.2598 39.7758) ; N1
1060 #( 34.6709 6.5759 42.0215) ; N3
1061 #( 33.7257 6.5186 41.0858) ; C2
1062 #( 35.8935 6.3324 41.5018) ; C4
1063 #( 36.2105 6.0601 40.1932) ; C5
1064 #( 35.1538 6.0151 39.2537) ; C6
1066 #( 35.3088 5.7642 37.9649) ; N6
1067 #( 37.5818 5.8677 40.0507) ; N7
1068 #( 37.0932 6.3197 42.1810) ; N9
1069 #( 38.0509 6.0354 41.2635) ; C8
1070 #( 32.6830 6.6898 41.3532) ; H2
1071 #( 36.2305 5.5855 37.5925) ; H61
1072 #( 34.5056 5.7512 37.3528) ; H62
1073 #( 39.1318 5.8993 41.2285) ; H8
1078 #( 0.8467 0.4166 -0.3311 ; dgf-base-tfo
1079 -0.3962 0.9089 0.1303
1080 0.3552 0.0209 0.9346
1081 -42.7319 -26.6223 -29.8163)
1082 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
1083 0.2952 -0.9481 -0.1180
1084 0.5882 0.2777 -0.7595
1085 -58.8919 -11.3095 6.0866)
1086 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
1087 0.9731 -0.0359 -0.2275
1088 -0.2290 -0.2532 -0.9399
1089 3.5401 -29.7913 52.2796)
1090 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
1091 -0.1183 0.1805 -0.9764
1092 0.4380 -0.8730 -0.2145
1093 19.9023 54.8054 15.2799)
1094 #( 41.8210 8.3880 43.5890) ; P
1095 #( 42.5400 8.0450 44.8330) ; O1P
1096 #( 42.2470 9.6920 42.9910) ; O2P
1097 #( 40.2550 8.2030 43.7340) ; O5*
1098 #( 39.3505 8.4697 42.6565) ; C5*
1099 #( 39.1377 7.5433 42.1230) ; H5*
1100 #( 39.7203 9.3119 42.0717) ; H5**
1101 #( 38.0405 8.9195 43.2869) ; C4*
1102 #( 37.6479 8.1347 43.9335) ; H4*
1103 #( 38.2691 10.0933 44.0524) ; O4*
1104 #( 37.3999 11.1488 43.5973) ; C1*
1105 #( 36.5061 11.1221 44.2206) ; H1*
1106 #( 37.0364 10.7838 42.1836) ; C2*
1107 #( 37.8636 11.0489 41.5252) ; H2**
1108 #( 35.8275 11.3133 41.7379) ; O2*
1109 #( 35.6214 12.1896 42.0714) ; H2*
1110 #( 36.9316 9.2556 42.2837) ; C3*
1111 #( 37.1778 8.8260 41.3127) ; H3*
1112 #( 35.6285 8.9334 42.7926) ; O3*
1113 #( 38.1482 15.2833 46.4641) ; N1
1114 #( 37.3641 13.0968 45.9007) ; N3
1115 #( 37.5032 14.1288 46.7300) ; C2
1116 #( 37.9570 13.3377 44.7113) ; C4
1117 #( 38.6397 14.4660 44.3267) ; C5
1118 #( 38.7473 15.5229 45.2609) ; C6
1120 #( 39.3720 16.6649 45.0297) ; N6
1121 #( 39.1079 14.3351 43.0223) ; N7
1122 #( 38.0132 12.4868 43.6280) ; N9
1123 #( 38.7058 13.1402 42.6620) ; C8
1124 #( 37.0731 14.0857 47.7306) ; H2
1125 #( 39.8113 16.8281 44.1350) ; H61
1126 #( 39.4100 17.3741 45.7478) ; H62
1127 #( 39.0412 12.9660 41.6397) ; H8
1132 #( 0.7063 0.6317 -0.3196 ; dgf-base-tfo
1133 -0.0403 -0.4149 -0.9090
1134 -0.7068 0.6549 -0.2676
1135 6.4402 -52.1496 30.8246)
1136 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
1137 0.2952 -0.9481 -0.1180
1138 0.5882 0.2777 -0.7595
1139 -58.8919 -11.3095 6.0866)
1140 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
1141 0.9731 -0.0359 -0.2275
1142 -0.2290 -0.2532 -0.9399
1143 3.5401 -29.7913 52.2796)
1144 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
1145 -0.1183 0.1805 -0.9764
1146 0.4380 -0.8730 -0.2145
1147 19.9023 54.8054 15.2799)
1148 #( 41.8210 8.3880 43.5890) ; P
1149 #( 42.5400 8.0450 44.8330) ; O1P
1150 #( 42.2470 9.6920 42.9910) ; O2P
1151 #( 40.2550 8.2030 43.7340) ; O5*
1152 #( 39.4850 8.9301 44.6977) ; C5*
1153 #( 39.0638 9.8199 44.2296) ; H5*
1154 #( 40.0757 9.0713 45.6029) ; H5**
1155 #( 38.3102 8.0414 45.0789) ; C4*
1156 #( 37.7099 7.8166 44.1973) ; H4*
1157 #( 38.8012 6.8321 45.6380) ; O4*
1158 #( 38.2431 6.6413 46.9529) ; C1*
1159 #( 37.3505 6.0262 46.8385) ; H1*
1160 #( 37.8484 8.0156 47.4214) ; C2*
1161 #( 38.7381 8.5406 47.7690) ; H2**
1162 #( 36.8286 8.0368 48.3701) ; O2*
1163 #( 36.8392 7.3063 48.9929) ; H2*
1164 #( 37.3576 8.6512 46.1132) ; C3*
1165 #( 37.5207 9.7275 46.1671) ; H3*
1166 #( 35.9985 8.2392 45.9032) ; O3*
1167 #( 39.9117 2.2278 48.8527) ; N1
1168 #( 38.6207 3.6941 47.4757) ; N3
1169 #( 38.9872 2.4888 47.9057) ; C2
1170 #( 39.2961 4.6720 48.1174) ; C4
1171 #( 40.2546 4.5307 49.0912) ; C5
1172 #( 40.5932 3.2189 49.4985) ; C6
1174 #( 41.4938 2.9317 50.4229) ; N6
1175 #( 40.7195 5.7755 49.5060) ; N7
1176 #( 39.1730 6.0305 47.9170) ; N9
1177 #( 40.0413 6.6250 48.7728) ; C8
1178 #( 38.5257 1.5960 47.4838) ; H2
1179 #( 41.9907 3.6753 50.8921) ; H61
1180 #( 41.6848 1.9687 50.6599) ; H62
1181 #( 40.3571 7.6321 49.0452) ; H8
1185 (list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10))
1189 #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
1190 -0.2669 0.5761 0.7726
1191 -0.9631 -0.1296 -0.2361
1192 0.1584 8.3434 0.5434)
1193 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1194 0.0649 0.4366 -0.8973
1195 0.5521 -0.7648 -0.3322
1196 1.6833 6.8060 -7.0011)
1197 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1198 -0.4628 -0.6450 -0.6082
1199 0.8168 -0.0436 -0.5753
1200 -6.8179 -3.9778 -5.9887)
1201 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1202 0.8103 -0.5790 0.0906
1203 -0.0255 -0.1894 -0.9816
1204 6.1203 -7.1051 3.1984)
1205 #( 2.6760 -8.4960 3.2880) ; P
1206 #( 1.4950 -7.6230 3.4770) ; O1P
1207 #( 2.9490 -9.4640 4.3740) ; O2P
1208 #( 3.9730 -7.5950 3.0340) ; O5*
1209 #( 5.2430 -8.2420 2.8260) ; C5*
1210 #( 5.1974 -8.8497 1.9223) ; H5*
1211 #( 5.5548 -8.7348 3.7469) ; H5**
1212 #( 6.3140 -7.2060 2.5510) ; C4*
1213 #( 7.2954 -7.6762 2.4898) ; H4*
1214 #( 6.0140 -6.5420 1.2890) ; O4*
1215 #( 6.4190 -5.1840 1.3620) ; C1*
1216 #( 7.1608 -5.0495 0.5747) ; H1*
1217 #( 7.0760 -4.9560 2.7270) ; C2*
1218 #( 6.7770 -3.9803 3.1099) ; H2**
1219 #( 8.4500 -5.1930 2.5810) ; O2*
1220 #( 8.8309 -4.8755 1.7590) ; H2*
1221 #( 6.4060 -6.0590 3.5580) ; C3*
1222 #( 5.4021 -5.7313 3.8281) ; H3*
1223 #( 7.1570 -6.4240 4.7070) ; O3*
1224 #( 5.2170 -4.3260 1.1690) ; N1
1225 #( 4.2960 -2.2560 0.6290) ; N3
1226 #( 5.4330 -3.0200 0.7990) ; C2
1227 #( 2.9930 -2.6780 0.7940) ; C4
1228 #( 2.8670 -4.0630 1.1830) ; C5
1229 #( 3.9570 -4.8300 1.3550) ; C6
1231 #( 2.0187 -1.8047 0.5874) ; N4
1232 #( 6.5470 -2.5560 0.6290) ; O2
1233 #( 1.0684 -2.1236 0.7109) ; H41
1234 #( 2.2344 -0.8560 0.3162) ; H42
1235 #( 1.8797 -4.4972 1.3404) ; H5
1236 #( 3.8479 -5.8742 1.6480) ; H6
1241 #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
1242 -0.2523 0.5817 0.7733
1243 -0.9675 -0.1404 -0.2101
1244 0.2031 8.3874 0.4228)
1245 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1246 0.0649 0.4366 -0.8973
1247 0.5521 -0.7648 -0.3322
1248 1.6833 6.8060 -7.0011)
1249 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1250 -0.4628 -0.6450 -0.6082
1251 0.8168 -0.0436 -0.5753
1252 -6.8179 -3.9778 -5.9887)
1253 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1254 0.8103 -0.5790 0.0906
1255 -0.0255 -0.1894 -0.9816
1256 6.1203 -7.1051 3.1984)
1257 #( 2.6760 -8.4960 3.2880) ; P
1258 #( 1.4950 -7.6230 3.4770) ; O1P
1259 #( 2.9490 -9.4640 4.3740) ; O2P
1260 #( 3.9730 -7.5950 3.0340) ; O5*
1261 #( 5.2416 -8.2422 2.8181) ; C5*
1262 #( 5.2050 -8.8128 1.8901) ; H5*
1263 #( 5.5368 -8.7738 3.7227) ; H5**
1264 #( 6.3232 -7.2037 2.6002) ; C4*
1265 #( 7.3048 -7.6757 2.5577) ; H4*
1266 #( 6.0635 -6.5092 1.3456) ; O4*
1267 #( 6.4697 -5.1547 1.4629) ; C1*
1268 #( 7.2354 -5.0043 0.7018) ; H1*
1269 #( 7.0856 -4.9610 2.8521) ; C2*
1270 #( 6.7777 -3.9935 3.2487) ; H2**
1271 #( 8.4627 -5.1992 2.7423) ; O2*
1272 #( 8.8693 -4.8638 1.9399) ; H2*
1273 #( 6.3877 -6.0809 3.6362) ; C3*
1274 #( 5.3770 -5.7562 3.8834) ; H3*
1275 #( 7.1024 -6.4754 4.7985) ; O3*
1276 #( 5.2764 -4.2883 1.2538) ; N1
1277 #( 4.3777 -2.2062 0.7229) ; N3
1278 #( 5.5069 -2.9779 0.9088) ; C2
1279 #( 3.0693 -2.6246 0.8500) ; C4
1280 #( 2.9279 -4.0146 1.2149) ; C5
1281 #( 4.0101 -4.7892 1.4017) ; C6
1283 #( 2.1040 -1.7437 0.6331) ; N4
1284 #( 6.6267 -2.5166 0.7728) ; O2
1285 #( 1.1496 -2.0600 0.7287) ; H41
1286 #( 2.3303 -0.7921 0.3815) ; H42
1287 #( 1.9353 -4.4465 1.3419) ; H5
1288 #( 3.8895 -5.8371 1.6762) ; H6
1293 #( 0.5141 0.0246 0.8574 ; dgf-base-tfo
1294 -0.5547 -0.7529 0.3542
1295 0.6542 -0.6577 -0.3734
1296 -9.1111 -3.4598 -3.2939)
1297 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1298 0.0649 0.4366 -0.8973
1299 0.5521 -0.7648 -0.3322
1300 1.6833 6.8060 -7.0011)
1301 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1302 -0.4628 -0.6450 -0.6082
1303 0.8168 -0.0436 -0.5753
1304 -6.8179 -3.9778 -5.9887)
1305 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1306 0.8103 -0.5790 0.0906
1307 -0.0255 -0.1894 -0.9816
1308 6.1203 -7.1051 3.1984)
1309 #( 2.6760 -8.4960 3.2880) ; P
1310 #( 1.4950 -7.6230 3.4770) ; O1P
1311 #( 2.9490 -9.4640 4.3740) ; O2P
1312 #( 3.9730 -7.5950 3.0340) ; O5*
1313 #( 4.3825 -6.6585 4.0489) ; C5*
1314 #( 4.6841 -7.2019 4.9443) ; H5*
1315 #( 3.6189 -5.8889 4.1625) ; H5**
1316 #( 5.6255 -5.9175 3.5998) ; C4*
1317 #( 5.8732 -5.1228 4.3034) ; H4*
1318 #( 6.7337 -6.8605 3.5222) ; O4*
1319 #( 7.5932 -6.4923 2.4548) ; C1*
1320 #( 8.5661 -6.2983 2.9064) ; H1*
1321 #( 7.0527 -5.2012 1.8322) ; C2*
1322 #( 7.1627 -5.2525 0.7490) ; H2**
1323 #( 7.6666 -4.1249 2.4880) ; O2*
1324 #( 8.5944 -4.2543 2.6981) ; H2*
1325 #( 5.5661 -5.3029 2.2009) ; C3*
1326 #( 5.0841 -6.0018 1.5172) ; H3*
1327 #( 4.9062 -4.0452 2.2042) ; O3*
1328 #( 7.6298 -7.6136 1.4752) ; N1
1329 #( 8.6945 -8.7046 -0.2857) ; N3
1330 #( 8.6943 -7.6514 0.6066) ; C2
1331 #( 7.7426 -9.6987 -0.3801) ; C4
1332 #( 6.6642 -9.5742 0.5722) ; C5
1333 #( 6.6391 -8.5592 1.4526) ; C6
1335 #( 7.9033 -10.6371 -1.3010) ; N4
1336 #( 9.5840 -6.8186 0.6136) ; O2
1337 #( 7.2009 -11.3604 -1.3619) ; H41
1338 #( 8.7058 -10.6168 -1.9140) ; H42
1339 #( 5.8585 -10.3083 0.5822) ; H5
1340 #( 5.8197 -8.4773 2.1667) ; H6
1345 #( -0.4993 0.0476 0.8651 ; dgf-base-tfo
1346 0.8078 -0.3353 0.4847
1347 0.3132 0.9409 0.1290
1348 6.2989 -5.2303 -3.8577)
1349 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1350 0.0649 0.4366 -0.8973
1351 0.5521 -0.7648 -0.3322
1352 1.6833 6.8060 -7.0011)
1353 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1354 -0.4628 -0.6450 -0.6082
1355 0.8168 -0.0436 -0.5753
1356 -6.8179 -3.9778 -5.9887)
1357 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1358 0.8103 -0.5790 0.0906
1359 -0.0255 -0.1894 -0.9816
1360 6.1203 -7.1051 3.1984)
1361 #( 2.6760 -8.4960 3.2880) ; P
1362 #( 1.4950 -7.6230 3.4770) ; O1P
1363 #( 2.9490 -9.4640 4.3740) ; O2P
1364 #( 3.9730 -7.5950 3.0340) ; O5*
1365 #( 3.9938 -6.7042 1.9023) ; C5*
1366 #( 3.2332 -5.9343 2.0319) ; H5*
1367 #( 3.9666 -7.2863 0.9812) ; H5**
1368 #( 5.3098 -5.9546 1.8564) ; C4*
1369 #( 5.3863 -5.3702 0.9395) ; H4*
1370 #( 5.3851 -5.0642 3.0076) ; O4*
1371 #( 6.7315 -4.9724 3.4462) ; C1*
1372 #( 7.0033 -3.9202 3.3619) ; H1*
1373 #( 7.5997 -5.8018 2.4948) ; C2*
1374 #( 8.3627 -6.3254 3.0707) ; H2**
1375 #( 8.0410 -4.9501 1.4724) ; O2*
1376 #( 8.2781 -4.0644 1.7570) ; H2*
1377 #( 6.5701 -6.8129 1.9714) ; C3*
1378 #( 6.4186 -7.5809 2.7299) ; H3*
1379 #( 6.9357 -7.3841 0.7235) ; O3*
1380 #( 6.8024 -5.4718 4.8475) ; N1
1381 #( 7.9218 -5.5700 6.8877) ; N3
1382 #( 7.8908 -5.0886 5.5944) ; C2
1383 #( 6.9789 -6.3827 7.4823) ; C4
1384 #( 5.8742 -6.7319 6.6202) ; C5
1385 #( 5.8182 -6.2769 5.3570) ; C6
1387 #( 7.1702 -6.7511 8.7402) ; N4
1388 #( 8.7747 -4.3728 5.1568) ; O2
1389 #( 6.4741 -7.3461 9.1662) ; H41
1390 #( 7.9889 -6.4396 9.2429) ; H42
1391 #( 5.0736 -7.3713 6.9922) ; H5
1392 #( 4.9784 -6.5473 4.7170) ; H6
1397 #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
1398 -0.8129 0.5817 0.0273
1399 -0.1334 -0.1404 -0.9811
1400 -0.3279 8.3874 0.3355)
1401 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1402 0.0649 0.4366 -0.8973
1403 0.5521 -0.7648 -0.3322
1404 1.6833 6.8060 -7.0011)
1405 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1406 -0.4628 -0.6450 -0.6082
1407 0.8168 -0.0436 -0.5753
1408 -6.8179 -3.9778 -5.9887)
1409 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1410 0.8103 -0.5790 0.0906
1411 -0.0255 -0.1894 -0.9816
1412 6.1203 -7.1051 3.1984)
1413 #( 2.6760 -8.4960 3.2880) ; P
1414 #( 1.4950 -7.6230 3.4770) ; O1P
1415 #( 2.9490 -9.4640 4.3740) ; O2P
1416 #( 3.9730 -7.5950 3.0340) ; O5*
1417 #( 5.2416 -8.2422 2.8181) ; C5*
1418 #( 5.2050 -8.8128 1.8901) ; H5*
1419 #( 5.5368 -8.7738 3.7227) ; H5**
1420 #( 6.3232 -7.2037 2.6002) ; C4*
1421 #( 7.3048 -7.6757 2.5577) ; H4*
1422 #( 6.0635 -6.5092 1.3456) ; O4*
1423 #( 6.4697 -5.1547 1.4629) ; C1*
1424 #( 7.2354 -5.0043 0.7018) ; H1*
1425 #( 7.0856 -4.9610 2.8521) ; C2*
1426 #( 6.7777 -3.9935 3.2487) ; H2**
1427 #( 8.4627 -5.1992 2.7423) ; O2*
1428 #( 8.8693 -4.8638 1.9399) ; H2*
1429 #( 6.3877 -6.0809 3.6362) ; C3*
1430 #( 5.3770 -5.7562 3.8834) ; H3*
1431 #( 7.1024 -6.4754 4.7985) ; O3*
1432 #( 5.2764 -4.2883 1.2538) ; N1
1433 #( 3.8961 -3.0896 -0.1893) ; N3
1434 #( 5.0095 -3.8907 -0.0346) ; C2
1435 #( 3.0480 -2.6632 0.8116) ; C4
1436 #( 3.4093 -3.1310 2.1292) ; C5
1437 #( 4.4878 -3.9124 2.3088) ; C6
1439 #( 2.0216 -1.8941 0.4804) ; N4
1440 #( 5.7005 -4.2164 -0.9842) ; O2
1441 #( 1.4067 -1.5873 1.2205) ; H41
1442 #( 1.8721 -1.6319 -0.4835) ; H42
1443 #( 2.8048 -2.8507 2.9918) ; H5
1444 #( 4.7491 -4.2593 3.3085) ; H6
1449 #( -0.6298 0.0246 0.7763 ; dgf-base-tfo
1450 -0.5226 -0.7529 -0.4001
1451 0.5746 -0.6577 0.4870
1452 -0.0208 -3.4598 -9.6882)
1453 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1454 0.0649 0.4366 -0.8973
1455 0.5521 -0.7648 -0.3322
1456 1.6833 6.8060 -7.0011)
1457 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1458 -0.4628 -0.6450 -0.6082
1459 0.8168 -0.0436 -0.5753
1460 -6.8179 -3.9778 -5.9887)
1461 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1462 0.8103 -0.5790 0.0906
1463 -0.0255 -0.1894 -0.9816
1464 6.1203 -7.1051 3.1984)
1465 #( 2.6760 -8.4960 3.2880) ; P
1466 #( 1.4950 -7.6230 3.4770) ; O1P
1467 #( 2.9490 -9.4640 4.3740) ; O2P
1468 #( 3.9730 -7.5950 3.0340) ; O5*
1469 #( 4.3825 -6.6585 4.0489) ; C5*
1470 #( 4.6841 -7.2019 4.9443) ; H5*
1471 #( 3.6189 -5.8889 4.1625) ; H5**
1472 #( 5.6255 -5.9175 3.5998) ; C4*
1473 #( 5.8732 -5.1228 4.3034) ; H4*
1474 #( 6.7337 -6.8605 3.5222) ; O4*
1475 #( 7.5932 -6.4923 2.4548) ; C1*
1476 #( 8.5661 -6.2983 2.9064) ; H1*
1477 #( 7.0527 -5.2012 1.8322) ; C2*
1478 #( 7.1627 -5.2525 0.7490) ; H2**
1479 #( 7.6666 -4.1249 2.4880) ; O2*
1480 #( 8.5944 -4.2543 2.6981) ; H2*
1481 #( 5.5661 -5.3029 2.2009) ; C3*
1482 #( 5.0841 -6.0018 1.5172) ; H3*
1483 #( 4.9062 -4.0452 2.2042) ; O3*
1484 #( 7.6298 -7.6136 1.4752) ; N1
1485 #( 8.5977 -9.5977 0.7329) ; N3
1486 #( 8.5951 -8.5745 1.6594) ; C2
1487 #( 7.7372 -9.7371 -0.3364) ; C4
1488 #( 6.7596 -8.6801 -0.4476) ; C5
1489 #( 6.7338 -7.6721 0.4408) ; C6
1491 #( 7.8849 -10.7881 -1.1289) ; N4
1492 #( 9.3993 -8.5377 2.5743) ; O2
1493 #( 7.2499 -10.8809 -1.9088) ; H41
1494 #( 8.6122 -11.4649 -0.9468) ; H42
1495 #( 6.0317 -8.6941 -1.2588) ; H5
1496 #( 5.9901 -6.8809 0.3459) ; H6
1501 #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
1502 -0.1792 -0.3353 0.9249
1503 -0.0141 0.9409 0.3384
1504 5.7793 -5.2303 4.5997)
1505 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
1506 0.0649 0.4366 -0.8973
1507 0.5521 -0.7648 -0.3322
1508 1.6833 6.8060 -7.0011)
1509 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
1510 -0.4628 -0.6450 -0.6082
1511 0.8168 -0.0436 -0.5753
1512 -6.8179 -3.9778 -5.9887)
1513 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
1514 0.8103 -0.5790 0.0906
1515 -0.0255 -0.1894 -0.9816
1516 6.1203 -7.1051 3.1984)
1517 #( 2.6760 -8.4960 3.2880) ; P
1518 #( 1.4950 -7.6230 3.4770) ; O1P
1519 #( 2.9490 -9.4640 4.3740) ; O2P
1520 #( 3.9730 -7.5950 3.0340) ; O5*
1521 #( 3.9938 -6.7042 1.9023) ; C5*
1522 #( 3.2332 -5.9343 2.0319) ; H5*
1523 #( 3.9666 -7.2863 0.9812) ; H5**
1524 #( 5.3098 -5.9546 1.8564) ; C4*
1525 #( 5.3863 -5.3702 0.9395) ; H4*
1526 #( 5.3851 -5.0642 3.0076) ; O4*
1527 #( 6.7315 -4.9724 3.4462) ; C1*
1528 #( 7.0033 -3.9202 3.3619) ; H1*
1529 #( 7.5997 -5.8018 2.4948) ; C2*
1530 #( 8.3627 -6.3254 3.0707) ; H2**
1531 #( 8.0410 -4.9501 1.4724) ; O2*
1532 #( 8.2781 -4.0644 1.7570) ; H2*
1533 #( 6.5701 -6.8129 1.9714) ; C3*
1534 #( 6.4186 -7.5809 2.7299) ; H3*
1535 #( 6.9357 -7.3841 0.7235) ; O3*
1536 #( 6.8024 -5.4718 4.8475) ; N1
1537 #( 6.6920 -5.0495 7.1354) ; N3
1538 #( 6.6201 -4.5500 5.8506) ; C2
1539 #( 6.9254 -6.3614 7.4926) ; C4
1540 #( 7.1046 -7.2543 6.3718) ; C5
1541 #( 7.0391 -6.7951 5.1106) ; C6
1543 #( 6.9614 -6.6648 8.7815) ; N4
1544 #( 6.4083 -3.3696 5.6340) ; O2
1545 #( 7.1329 -7.6280 9.0324) ; H41
1546 #( 6.8204 -5.9469 9.4777) ; H42
1547 #( 7.2954 -8.3135 6.5440) ; H5
1548 #( 7.1753 -7.4798 4.2735) ; H6
1553 #( 0.0033 0.2720 -0.9623 ; dgf-base-tfo
1554 0.3013 -0.9179 -0.2584
1555 -0.9535 -0.2891 -0.0850
1556 43.0403 13.7233 34.5710)
1557 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
1558 0.0302 -0.7316 0.6811
1559 0.3938 -0.6176 -0.6808
1560 -48.4330 26.3254 13.6383)
1561 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
1562 0.7581 0.4893 0.4311
1563 0.6345 -0.4010 -0.6607
1564 -31.9784 -13.4285 44.9650)
1565 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
1566 -0.6890 0.5694 -0.4484
1567 0.3694 -0.2564 -0.8932
1568 12.1105 30.8774 46.0946)
1569 #( 33.3400 11.0980 46.1750) ; P
1570 #( 34.5130 10.2320 46.4660) ; O1P
1571 #( 33.4130 12.3960 46.9340) ; O2P
1572 #( 31.9810 10.3390 46.4820) ; O5*
1573 #( 30.8152 11.1619 46.2003) ; C5*
1574 #( 30.4519 10.9454 45.1957) ; H5*
1575 #( 31.0379 12.2016 46.4400) ; H5**
1576 #( 29.7081 10.7448 47.1428) ; C4*
1577 #( 28.8710 11.4416 47.0982) ; H4*
1578 #( 29.2550 9.4394 46.8162) ; O4*
1579 #( 29.3907 8.5625 47.9460) ; C1*
1580 #( 28.4416 8.5669 48.4819) ; H1*
1581 #( 30.4468 9.2031 48.7952) ; C2*
1582 #( 31.4222 8.9651 48.3709) ; H2**
1583 #( 30.3701 8.9157 50.1624) ; O2*
1584 #( 30.0652 8.0304 50.3740) ; H2*
1585 #( 30.1622 10.6879 48.6120) ; C3*
1586 #( 31.0952 11.2399 48.7254) ; H3*
1587 #( 29.1076 11.1535 49.4702) ; O3*
1588 #( 29.7883 7.2209 47.5235) ; N1
1589 #( 29.1825 5.0438 46.8275) ; N3
1590 #( 28.8008 6.2912 47.2263) ; C2
1591 #( 30.4888 4.6890 46.7186) ; C4
1592 #( 31.5034 5.6405 47.0249) ; C5
1593 #( 31.1091 6.8691 47.4156) ; C6
1595 #( 30.8109 3.4584 46.3336) ; N4
1596 #( 27.6171 6.5989 47.3189) ; O2
1597 #( 31.7923 3.2301 46.2638) ; H41
1598 #( 30.0880 2.7857 46.1215) ; H42
1599 #( 32.5542 5.3634 46.9395) ; H5
1600 #( 31.8523 7.6279 47.6603) ; H6
1605 #( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo
1606 0.7939 0.5201 -0.3150
1607 0.6028 -0.6054 0.5198
1608 -36.8341 41.5293 1.6628)
1609 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
1610 0.0302 -0.7316 0.6811
1611 0.3938 -0.6176 -0.6808
1612 -48.4330 26.3254 13.6383)
1613 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
1614 0.7581 0.4893 0.4311
1615 0.6345 -0.4010 -0.6607
1616 -31.9784 -13.4285 44.9650)
1617 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
1618 -0.6890 0.5694 -0.4484
1619 0.3694 -0.2564 -0.8932
1620 12.1105 30.8774 46.0946)
1621 #( 33.3400 11.0980 46.1750) ; P
1622 #( 34.5130 10.2320 46.4660) ; O1P
1623 #( 33.4130 12.3960 46.9340) ; O2P
1624 #( 31.9810 10.3390 46.4820) ; O5*
1625 #( 31.8779 9.9369 47.8760) ; C5*
1626 #( 31.3239 10.6931 48.4322) ; H5*
1627 #( 32.8647 9.6624 48.2489) ; H5**
1628 #( 31.0429 8.6773 47.9401) ; C4*
1629 #( 31.0779 8.2331 48.9349) ; H4*
1630 #( 29.6956 8.9669 47.5983) ; O4*
1631 #( 29.2784 8.1700 46.4782) ; C1*
1632 #( 28.8006 7.2731 46.8722) ; H1*
1633 #( 30.5544 7.7940 45.7875) ; C2*
1634 #( 30.8837 8.6410 45.1856) ; H2**
1635 #( 30.5100 6.6007 45.0582) ; O2*
1636 #( 29.6694 6.4168 44.6326) ; H2*
1637 #( 31.5146 7.5954 46.9527) ; C3*
1638 #( 32.5255 7.8261 46.6166) ; H3*
1639 #( 31.3876 6.2951 47.5516) ; O3*
1640 #( 28.3976 8.9302 45.5933) ; N1
1641 #( 26.2155 9.6135 44.9910) ; N3
1642 #( 27.0281 8.8961 45.8192) ; C2
1643 #( 26.7044 10.3489 43.9595) ; C4
1644 #( 28.1088 10.3837 43.7247) ; C5
1645 #( 28.8978 9.6708 44.5535) ; C6
1647 #( 25.8715 11.0249 43.1749) ; N4
1648 #( 26.5733 8.2371 46.7484) ; O2
1649 #( 26.2707 11.5609 42.4177) ; H41
1650 #( 24.8760 10.9939 43.3427) ; H42
1651 #( 28.5089 10.9722 42.8990) ; H5
1652 #( 29.9782 9.6687 44.4097) ; H6
1657 #( 0.8727 0.4760 -0.1091 ; dgf-base-tfo
1658 -0.4188 0.6148 -0.6682
1659 -0.2510 0.6289 0.7359
1660 -8.1687 -52.0761 -25.0726)
1661 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
1662 0.0302 -0.7316 0.6811
1663 0.3938 -0.6176 -0.6808
1664 -48.4330 26.3254 13.6383)
1665 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
1666 0.7581 0.4893 0.4311
1667 0.6345 -0.4010 -0.6607
1668 -31.9784 -13.4285 44.9650)
1669 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
1670 -0.6890 0.5694 -0.4484
1671 0.3694 -0.2564 -0.8932
1672 12.1105 30.8774 46.0946)
1673 #( 33.3400 11.0980 46.1750) ; P
1674 #( 34.5130 10.2320 46.4660) ; O1P
1675 #( 33.4130 12.3960 46.9340) ; O2P
1676 #( 31.9810 10.3390 46.4820) ; O5*
1677 #( 30.8152 11.1619 46.2003) ; C5*
1678 #( 30.4519 10.9454 45.1957) ; H5*
1679 #( 31.0379 12.2016 46.4400) ; H5**
1680 #( 29.7081 10.7448 47.1428) ; C4*
1681 #( 29.4506 9.6945 47.0059) ; H4*
1682 #( 30.1045 10.9634 48.4885) ; O4*
1683 #( 29.1794 11.8418 49.1490) ; C1*
1684 #( 28.4388 11.2210 49.6533) ; H1*
1685 #( 28.5211 12.6008 48.0367) ; C2*
1686 #( 29.1947 13.3949 47.7147) ; H2**
1687 #( 27.2316 13.0683 48.3134) ; O2*
1688 #( 27.0851 13.3391 49.2227) ; H2*
1689 #( 28.4131 11.5507 46.9391) ; C3*
1690 #( 28.4451 12.0512 45.9713) ; H3*
1691 #( 27.2707 10.6955 47.1097) ; O3*
1692 #( 29.8751 12.7405 50.0682) ; N1
1693 #( 30.7172 13.1841 52.2328) ; N3
1694 #( 30.0617 12.3404 51.3847) ; C2
1695 #( 31.1834 14.3941 51.8297) ; C4
1696 #( 30.9913 14.8074 50.4803) ; C5
1697 #( 30.3434 13.9610 49.6548) ; C6
1699 #( 31.8090 15.1847 52.6957) ; N4
1700 #( 29.6470 11.2494 51.7616) ; O2
1701 #( 32.1422 16.0774 52.3606) ; H41
1702 #( 31.9392 14.8893 53.6527) ; H42
1703 #( 31.3632 15.7771 50.1491) ; H5
1704 #( 30.1742 14.2374 48.6141) ; H6
1709 #( 0.1549 0.8710 -0.4663 ; dgf-base-tfo
1710 0.6768 -0.4374 -0.5921
1711 -0.7197 -0.2239 -0.6572
1712 25.2447 -14.1920 50.3201)
1713 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
1714 0.0302 -0.7316 0.6811
1715 0.3938 -0.6176 -0.6808
1716 -48.4330 26.3254 13.6383)
1717 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
1718 0.7581 0.4893 0.4311
1719 0.6345 -0.4010 -0.6607
1720 -31.9784 -13.4285 44.9650)
1721 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
1722 -0.6890 0.5694 -0.4484
1723 0.3694 -0.2564 -0.8932
1724 12.1105 30.8774 46.0946)
1725 #( 33.3400 11.0980 46.1750) ; P
1726 #( 34.5130 10.2320 46.4660) ; O1P
1727 #( 33.4130 12.3960 46.9340) ; O2P
1728 #( 31.9810 10.3390 46.4820) ; O5*
1729 #( 31.8779 9.9369 47.8760) ; C5*
1730 #( 31.3239 10.6931 48.4322) ; H5*
1731 #( 32.8647 9.6624 48.2489) ; H5**
1732 #( 31.0429 8.6773 47.9401) ; C4*
1733 #( 30.0440 8.8473 47.5383) ; H4*
1734 #( 31.6749 7.6351 47.2119) ; O4*
1735 #( 31.9159 6.5022 48.0616) ; C1*
1736 #( 31.0691 5.8243 47.9544) ; H1*
1737 #( 31.9300 7.0685 49.4493) ; C2*
1738 #( 32.9024 7.5288 49.6245) ; H2**
1739 #( 31.5672 6.1750 50.4632) ; O2*
1740 #( 31.8416 5.2663 50.3200) ; H2*
1741 #( 30.8618 8.1514 49.3749) ; C3*
1742 #( 31.1122 8.9396 50.0850) ; H3*
1743 #( 29.5351 7.6245 49.5409) ; O3*
1744 #( 33.1890 5.8629 47.7343) ; N1
1745 #( 34.4004 4.2636 46.4828) ; N3
1746 #( 33.2062 4.8497 46.7851) ; C2
1747 #( 35.5600 4.6374 47.0822) ; C4
1748 #( 35.5444 5.6751 48.0577) ; C5
1749 #( 34.3565 6.2450 48.3432) ; C6
1751 #( 36.6977 4.0305 46.7598) ; N4
1752 #( 32.1661 4.5034 46.2348) ; O2
1753 #( 37.5405 4.3347 47.2259) ; H41
1754 #( 36.7033 3.2923 46.0706) ; H42
1755 #( 36.4713 5.9811 48.5428) ; H5
1756 #( 34.2986 7.0426 49.0839) ; H6
1760 (list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10))
1764 #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
1765 0.2679 -0.5509 -0.7904
1766 0.9634 0.1517 0.2209
1767 0.0073 8.4030 0.6232)
1768 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
1769 -0.0433 -0.4257 0.9038
1770 -0.5788 0.7480 0.3246
1771 1.5227 6.9114 -7.0765)
1772 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
1773 0.4552 0.6637 0.5935
1774 -0.8042 0.0203 0.5941
1775 -6.9472 -4.1186 -5.9108)
1776 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
1777 -0.8247 0.5587 -0.0878
1778 0.0426 0.2162 0.9754
1779 6.2694 -7.0540 3.3316)
1780 #( 2.8930 8.5380 -3.3280) ; P
1781 #( 1.6980 7.6960 -3.5570) ; O1P
1782 #( 3.2260 9.5010 -4.4020) ; O2P
1783 #( 4.1590 7.6040 -3.0340) ; O5*
1784 #( 5.4550 8.2120 -2.8810) ; C5*
1785 #( 5.4546 8.8508 -1.9978) ; H5*
1786 #( 5.7588 8.6625 -3.8259) ; H5**
1787 #( 6.4970 7.1480 -2.5980) ; C4*
1788 #( 7.4896 7.5919 -2.5214) ; H4*
1789 #( 6.1630 6.4860 -1.3440) ; O4*
1790 #( 6.5400 5.1200 -1.4190) ; C1*
1791 #( 7.2763 4.9681 -0.6297) ; H1*
1792 #( 7.1940 4.8830 -2.7770) ; C2*
1793 #( 6.8667 3.9183 -3.1647) ; H2**
1794 #( 8.5860 5.0910 -2.6140) ; O2*
1795 #( 8.9510 4.7626 -1.7890) ; H2*
1796 #( 6.5720 6.0040 -3.6090) ; C3*
1797 #( 5.5636 5.7066 -3.8966) ; H3*
1798 #( 7.3801 6.3562 -4.7350) ; O3*
1799 #( 4.7150 0.4910 -0.1360) ; N1
1800 #( 6.3490 2.1730 -0.6020) ; N3
1801 #( 5.9530 0.9650 -0.2670) ; C2
1802 #( 5.2900 2.9790 -0.8260) ; C4
1803 #( 3.9720 2.6390 -0.7330) ; C5
1804 #( 3.6770 1.3160 -0.3660) ; C6
1806 #( 6.8426 0.0056 -0.0019) ; N2
1807 #( 3.1660 3.7290 -1.0360) ; N7
1808 #( 5.3170 4.2990 -1.1930) ; N9
1809 #( 4.0100 4.6780 -1.2990) ; C8
1810 #( 2.4280 0.8450 -0.2360) ; O6
1811 #( 4.6151 -0.4677 0.1305) ; H1
1812 #( 6.6463 -0.9463 0.2729) ; H21
1813 #( 7.8170 0.2642 -0.0640) ; H22
1814 #( 3.4421 5.5744 -1.5482) ; H8
1819 #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
1820 0.2617 -0.5567 -0.7884
1821 0.9651 0.1473 0.2164
1822 0.0359 8.3929 0.5532)
1823 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
1824 -0.0433 -0.4257 0.9038
1825 -0.5788 0.7480 0.3246
1826 1.5227 6.9114 -7.0765)
1827 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
1828 0.4552 0.6637 0.5935
1829 -0.8042 0.0203 0.5941
1830 -6.9472 -4.1186 -5.9108)
1831 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
1832 -0.8247 0.5587 -0.0878
1833 0.0426 0.2162 0.9754
1834 6.2694 -7.0540 3.3316)
1835 #( 2.8930 8.5380 -3.3280) ; P
1836 #( 1.6980 7.6960 -3.5570) ; O1P
1837 #( 3.2260 9.5010 -4.4020) ; O2P
1838 #( 4.1590 7.6040 -3.0340) ; O5*
1839 #( 5.4352 8.2183 -2.7757) ; C5*
1840 #( 5.3830 8.7883 -1.8481) ; H5*
1841 #( 5.7729 8.7436 -3.6691) ; H5**
1842 #( 6.4830 7.1518 -2.5252) ; C4*
1843 #( 7.4749 7.5972 -2.4482) ; H4*
1844 #( 6.1626 6.4620 -1.2827) ; O4*
1845 #( 6.5431 5.0992 -1.3905) ; C1*
1846 #( 7.2871 4.9328 -0.6114) ; H1*
1847 #( 7.1852 4.8935 -2.7592) ; C2*
1848 #( 6.8573 3.9363 -3.1645) ; H2**
1849 #( 8.5780 5.1025 -2.6046) ; O2*
1850 #( 8.9516 4.7577 -1.7902) ; H2*
1851 #( 6.5522 6.0300 -3.5612) ; C3*
1852 #( 5.5420 5.7356 -3.8459) ; H3*
1853 #( 7.3487 6.4089 -4.6867) ; O3*
1854 #( 4.7442 0.4514 -0.1390) ; N1
1855 #( 6.3687 2.1459 -0.5926) ; N3
1856 #( 5.9795 0.9335 -0.2657) ; C2
1857 #( 5.3052 2.9471 -0.8125) ; C4
1858 #( 3.9891 2.5987 -0.7230) ; C5
1859 #( 3.7016 1.2717 -0.3647) ; C6
1861 #( 6.8745 -0.0224 -0.0058) ; N2
1862 #( 3.1770 3.6859 -1.0198) ; N7
1863 #( 5.3247 4.2695 -1.1710) ; N9
1864 #( 4.0156 4.6415 -1.2759) ; C8
1865 #( 2.4553 0.7925 -0.2390) ; O6
1866 #( 4.6497 -0.5095 0.1212) ; H1
1867 #( 6.6836 -0.9771 0.2627) ; H21
1868 #( 7.8474 0.2424 -0.0653) ; H22
1869 #( 3.4426 5.5361 -1.5199) ; H8
1874 #( 0.5566 0.0449 0.8296 ; dgf-base-tfo
1875 0.5125 0.7673 -0.3854
1876 -0.6538 0.6397 0.4041
1877 -9.1161 -3.7679 -2.9968)
1878 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
1879 -0.0433 -0.4257 0.9038
1880 -0.5788 0.7480 0.3246
1881 1.5227 6.9114 -7.0765)
1882 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
1883 0.4552 0.6637 0.5935
1884 -0.8042 0.0203 0.5941
1885 -6.9472 -4.1186 -5.9108)
1886 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
1887 -0.8247 0.5587 -0.0878
1888 0.0426 0.2162 0.9754
1889 6.2694 -7.0540 3.3316)
1890 #( 2.8930 8.5380 -3.3280) ; P
1891 #( 1.6980 7.6960 -3.5570) ; O1P
1892 #( 3.2260 9.5010 -4.4020) ; O2P
1893 #( 4.1590 7.6040 -3.0340) ; O5*
1894 #( 4.5778 6.6594 -4.0364) ; C5*
1895 #( 4.9220 7.1963 -4.9204) ; H5*
1896 #( 3.7996 5.9091 -4.1764) ; H5**
1897 #( 5.7873 5.8869 -3.5482) ; C4*
1898 #( 6.0405 5.0875 -4.2446) ; H4*
1899 #( 6.9135 6.8036 -3.4310) ; O4*
1900 #( 7.7293 6.4084 -2.3392) ; C1*
1901 #( 8.7078 6.1815 -2.7624) ; H1*
1902 #( 7.1305 5.1418 -1.7347) ; C2*
1903 #( 7.2040 5.1982 -0.6486) ; H2**
1904 #( 7.7417 4.0392 -2.3813) ; O2*
1905 #( 8.6785 4.1443 -2.5630) ; H2*
1906 #( 5.6666 5.2728 -2.1536) ; C3*
1907 #( 5.1747 5.9805 -1.4863) ; H3*
1908 #( 4.9997 4.0086 -2.1973) ; O3*
1909 #( 10.3245 8.5459 1.5467) ; N1
1910 #( 9.8051 6.9432 -0.1497) ; N3
1911 #( 10.5175 7.4328 0.8408) ; C2
1912 #( 8.7523 7.7422 -0.4228) ; C4
1913 #( 8.4257 8.9060 0.2099) ; C5
1914 #( 9.2665 9.3242 1.2540) ; C6
1916 #( 11.6077 6.7966 1.2752) ; N2
1917 #( 7.2750 9.4537 -0.3428) ; N7
1918 #( 7.7962 7.5519 -1.3859) ; N9
1919 #( 6.9479 8.6157 -1.2771) ; C8
1920 #( 9.0664 10.4462 1.9610) ; O6
1921 #( 10.9838 8.7524 2.2697) ; H1
1922 #( 12.2274 7.0896 2.0170) ; H21
1923 #( 11.8502 5.9398 0.7984) ; H22
1924 #( 6.0430 8.9853 -1.7594) ; H8
1929 #( -0.5021 0.0731 0.8617 ; dgf-base-tfo
1930 -0.8112 0.3054 -0.4986
1931 -0.2996 -0.9494 -0.0940
1932 6.4273 -5.1944 -3.7807)
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 #( 4.1214 6.7116 -1.9049) ; C5*
1950 #( 3.3465 5.9610 -2.0607) ; H5*
1951 #( 4.0789 7.2928 -0.9837) ; H5**
1952 #( 5.4170 5.9293 -1.8186) ; C4*
1953 #( 5.4506 5.3400 -0.9023) ; H4*
1954 #( 5.5067 5.0417 -2.9703) ; O4*
1955 #( 6.8650 4.9152 -3.3612) ; C1*
1956 #( 7.1090 3.8577 -3.2603) ; H1*
1957 #( 7.7152 5.7282 -2.3894) ; C2*
1958 #( 8.5029 6.2356 -2.9463) ; H2**
1959 #( 8.1036 4.8568 -1.3419) ; O2*
1960 #( 8.3270 3.9651 -1.6184) ; H2*
1961 #( 6.7003 6.7565 -1.8911) ; C3*
1962 #( 6.5898 7.5329 -2.6482) ; H3*
1963 #( 7.0505 7.2878 -0.6105) ; O3*
1964 #( 9.6740 4.7656 -7.6614) ; N1
1965 #( 9.0739 4.3013 -5.3941) ; N3
1966 #( 9.8416 4.2192 -6.4581) ; C2
1967 #( 7.9885 5.0632 -5.6446) ; C4
1968 #( 7.6822 5.6856 -6.8194) ; C5
1969 #( 8.5831 5.5215 -7.8840) ; C6
1971 #( 10.9733 3.5117 -6.4286) ; N2
1972 #( 6.4857 6.3816 -6.7035) ; N7
1973 #( 6.9740 5.3703 -4.7760) ; N9
1974 #( 6.1133 6.1613 -5.4808) ; C8
1975 #( 8.4084 6.0747 -9.0933) ; O6
1976 #( 10.3759 4.5855 -8.3504) ; H1
1977 #( 11.6254 3.3761 -7.1879) ; H21
1978 #( 11.1917 3.0460 -5.5593) ; H22
1979 #( 5.1705 6.6830 -5.3167) ; H8
1984 #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
1985 0.8304 -0.5567 -0.0237
1986 0.1267 0.1473 0.9809
1987 -0.5075 8.3929 0.2229)
1988 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
1989 -0.0433 -0.4257 0.9038
1990 -0.5788 0.7480 0.3246
1991 1.5227 6.9114 -7.0765)
1992 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
1993 0.4552 0.6637 0.5935
1994 -0.8042 0.0203 0.5941
1995 -6.9472 -4.1186 -5.9108)
1996 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
1997 -0.8247 0.5587 -0.0878
1998 0.0426 0.2162 0.9754
1999 6.2694 -7.0540 3.3316)
2000 #( 2.8930 8.5380 -3.3280) ; P
2001 #( 1.6980 7.6960 -3.5570) ; O1P
2002 #( 3.2260 9.5010 -4.4020) ; O2P
2003 #( 4.1590 7.6040 -3.0340) ; O5*
2004 #( 5.4352 8.2183 -2.7757) ; C5*
2005 #( 5.3830 8.7883 -1.8481) ; H5*
2006 #( 5.7729 8.7436 -3.6691) ; H5**
2007 #( 6.4830 7.1518 -2.5252) ; C4*
2008 #( 7.4749 7.5972 -2.4482) ; H4*
2009 #( 6.1626 6.4620 -1.2827) ; O4*
2010 #( 6.5431 5.0992 -1.3905) ; C1*
2011 #( 7.2871 4.9328 -0.6114) ; H1*
2012 #( 7.1852 4.8935 -2.7592) ; C2*
2013 #( 6.8573 3.9363 -3.1645) ; H2**
2014 #( 8.5780 5.1025 -2.6046) ; O2*
2015 #( 8.9516 4.7577 -1.7902) ; H2*
2016 #( 6.5522 6.0300 -3.5612) ; C3*
2017 #( 5.5420 5.7356 -3.8459) ; H3*
2018 #( 7.3487 6.4089 -4.6867) ; O3*
2019 #( 3.6343 2.6680 2.0783) ; N1
2020 #( 5.4505 3.9805 1.2446) ; N3
2021 #( 4.7540 3.3816 2.1851) ; C2
2022 #( 4.8805 3.7951 0.0354) ; C4
2023 #( 3.7416 3.0925 -0.2305) ; C5
2024 #( 3.0873 2.4980 0.8606) ; C6
2026 #( 5.1433 3.4373 3.4609) ; N2
2027 #( 3.4605 3.1184 -1.5906) ; N7
2028 #( 5.3247 4.2695 -1.1710) ; N9
2029 #( 4.4244 3.8244 -2.0953) ; C8
2030 #( 1.9600 1.7805 0.7462) ; O6
2031 #( 3.2489 2.2879 2.9191) ; H1
2032 #( 4.6785 3.0243 4.2568) ; H21
2033 #( 5.9823 3.9654 3.6539) ; H22
2034 #( 4.2675 3.8876 -3.1721) ; H8
2039 #( -0.5891 0.0449 0.8068 ; dgf-base-tfo
2040 0.5375 0.7673 0.3498
2041 -0.6034 0.6397 -0.4762
2042 -0.3019 -3.7679 -9.5913)
2043 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
2044 -0.0433 -0.4257 0.9038
2045 -0.5788 0.7480 0.3246
2046 1.5227 6.9114 -7.0765)
2047 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
2048 0.4552 0.6637 0.5935
2049 -0.8042 0.0203 0.5941
2050 -6.9472 -4.1186 -5.9108)
2051 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
2052 -0.8247 0.5587 -0.0878
2053 0.0426 0.2162 0.9754
2054 6.2694 -7.0540 3.3316)
2055 #( 2.8930 8.5380 -3.3280) ; P
2056 #( 1.6980 7.6960 -3.5570) ; O1P
2057 #( 3.2260 9.5010 -4.4020) ; O2P
2058 #( 4.1590 7.6040 -3.0340) ; O5*
2059 #( 4.5778 6.6594 -4.0364) ; C5*
2060 #( 4.9220 7.1963 -4.9204) ; H5*
2061 #( 3.7996 5.9091 -4.1764) ; H5**
2062 #( 5.7873 5.8869 -3.5482) ; C4*
2063 #( 6.0405 5.0875 -4.2446) ; H4*
2064 #( 6.9135 6.8036 -3.4310) ; O4*
2065 #( 7.7293 6.4084 -2.3392) ; C1*
2066 #( 8.7078 6.1815 -2.7624) ; H1*
2067 #( 7.1305 5.1418 -1.7347) ; C2*
2068 #( 7.2040 5.1982 -0.6486) ; H2**
2069 #( 7.7417 4.0392 -2.3813) ; O2*
2070 #( 8.6785 4.1443 -2.5630) ; H2*
2071 #( 5.6666 5.2728 -2.1536) ; C3*
2072 #( 5.1747 5.9805 -1.4863) ; H3*
2073 #( 4.9997 4.0086 -2.1973) ; O3*
2074 #( 10.2594 10.6774 -1.0056) ; N1
2075 #( 9.7528 8.7080 -2.2631) ; N3
2076 #( 10.4471 9.7876 -1.9791) ; C2
2077 #( 8.7271 8.5575 -1.3991) ; C4
2078 #( 8.4100 9.3803 -0.3580) ; C5
2079 #( 9.2294 10.5030 -0.1574) ; C6
2081 #( 11.5110 10.1256 -2.7114) ; N2
2082 #( 7.2891 8.9068 0.3121) ; N7
2083 #( 7.7962 7.5519 -1.3859) ; N9
2084 #( 6.9702 7.8292 -0.3353) ; C8
2085 #( 9.0349 11.3951 0.8250) ; O6
2086 #( 10.9013 11.4422 -0.9512) ; H1
2087 #( 12.1031 10.9341 -2.5861) ; H21
2088 #( 11.7369 9.5180 -3.4859) ; H22
2089 #( 6.0888 7.3990 0.1403) ; H8
2094 #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
2095 0.1912 0.3054 -0.9328
2096 -0.0141 -0.9494 -0.3137
2097 5.7506 -5.1944 4.7470)
2098 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
2099 -0.0433 -0.4257 0.9038
2100 -0.5788 0.7480 0.3246
2101 1.5227 6.9114 -7.0765)
2102 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
2103 0.4552 0.6637 0.5935
2104 -0.8042 0.0203 0.5941
2105 -6.9472 -4.1186 -5.9108)
2106 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
2107 -0.8247 0.5587 -0.0878
2108 0.0426 0.2162 0.9754
2109 6.2694 -7.0540 3.3316)
2110 #( 2.8930 8.5380 -3.3280) ; P
2111 #( 1.6980 7.6960 -3.5570) ; O1P
2112 #( 3.2260 9.5010 -4.4020) ; O2P
2113 #( 4.1590 7.6040 -3.0340) ; O5*
2114 #( 4.1214 6.7116 -1.9049) ; C5*
2115 #( 3.3465 5.9610 -2.0607) ; H5*
2116 #( 4.0789 7.2928 -0.9837) ; H5**
2117 #( 5.4170 5.9293 -1.8186) ; C4*
2118 #( 5.4506 5.3400 -0.9023) ; H4*
2119 #( 5.5067 5.0417 -2.9703) ; O4*
2120 #( 6.8650 4.9152 -3.3612) ; C1*
2121 #( 7.1090 3.8577 -3.2603) ; H1*
2122 #( 7.7152 5.7282 -2.3894) ; C2*
2123 #( 8.5029 6.2356 -2.9463) ; H2**
2124 #( 8.1036 4.8568 -1.3419) ; O2*
2125 #( 8.3270 3.9651 -1.6184) ; H2*
2126 #( 6.7003 6.7565 -1.8911) ; C3*
2127 #( 6.5898 7.5329 -2.6482) ; H3*
2128 #( 7.0505 7.2878 -0.6105) ; O3*
2129 #( 6.6624 3.5061 -8.2986) ; N1
2130 #( 6.5810 3.2570 -5.9221) ; N3
2131 #( 6.5151 2.8263 -7.1625) ; C2
2132 #( 6.8364 4.5817 -5.8882) ; C4
2133 #( 7.0116 5.4064 -6.9609) ; C5
2134 #( 6.9173 4.8260 -8.2361) ; C6
2136 #( 6.2717 1.5402 -7.4250) ; N2
2137 #( 7.2573 6.7070 -6.5394) ; N7
2138 #( 6.9740 5.3703 -4.7760) ; N9
2139 #( 7.2238 6.6275 -5.2453) ; C8
2140 #( 7.0668 5.5163 -9.3763) ; O6
2141 #( 6.5754 2.9964 -9.1545) ; H1
2142 #( 6.1908 1.1105 -8.3354) ; H21
2143 #( 6.1346 0.9352 -6.6280) ; H22
2144 #( 7.4108 7.6227 -4.8418) ; H8
2149 #( 0.0894 -0.6059 0.7905 ; dgf-base-tfo
2150 -0.6810 0.5420 0.4924
2151 -0.7268 -0.5824 -0.3642
2152 34.1424 45.9610 -11.8600)
2153 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
2154 -0.0427 0.2409 -0.9696
2155 0.5010 -0.8345 -0.2294
2156 4.0167 54.5377 12.4779)
2157 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
2158 -0.2867 -0.7872 -0.5460
2159 0.8834 0.0032 -0.4686
2160 -52.9020 18.6313 -0.6709)
2161 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
2162 0.9040 -0.4236 -0.0582
2163 -0.1007 -0.0786 -0.9918
2164 -7.6624 -25.2080 49.5181)
2165 #( 31.3810 0.1400 47.5810) ; P
2166 #( 29.9860 0.6630 47.6290) ; O1P
2167 #( 31.7210 -0.6460 48.8090) ; O2P
2168 #( 32.4940 1.2540 47.2740) ; O5*
2169 #( 33.8709 0.7918 47.2113) ; C5*
2170 #( 34.1386 0.5870 46.1747) ; H5*
2171 #( 34.0186 -0.0095 47.9353) ; H5**
2172 #( 34.7297 1.9687 47.6685) ; C4*
2173 #( 35.7723 1.6845 47.8113) ; H4*
2174 #( 34.6455 2.9768 46.6660) ; O4*
2175 #( 34.1690 4.1829 47.2627) ; C1*
2176 #( 35.0437 4.7633 47.5560) ; H1*
2177 #( 33.4145 3.7532 48.4954) ; C2*
2178 #( 32.4340 3.3797 48.2001) ; H2**
2179 #( 33.3209 4.6953 49.5217) ; O2*
2180 #( 33.2374 5.6059 49.2295) ; H2*
2181 #( 34.2724 2.5970 48.9773) ; C3*
2182 #( 33.6373 1.8935 49.5157) ; H3*
2183 #( 35.3453 3.1884 49.7285) ; O3*
2184 #( 34.0511 7.8930 43.7791) ; N1
2185 #( 34.9937 6.3369 45.3199) ; N3
2186 #( 35.0882 7.3126 44.4200) ; C2
2187 #( 33.7190 5.9650 45.5374) ; C4
2188 #( 32.5845 6.4770 44.9458) ; C5
2189 #( 32.7430 7.5179 43.9914) ; C6
2191 #( 36.3030 7.7827 44.1036) ; N2
2192 #( 31.4499 5.8335 45.4368) ; N7
2193 #( 33.2760 4.9817 46.4043) ; N9
2194 #( 31.9235 4.9639 46.2934) ; C8
2195 #( 31.8602 8.1000 43.3695) ; O6
2196 #( 34.2623 8.6223 43.1283) ; H1
2197 #( 36.5188 8.5081 43.4347) ; H21
2198 #( 37.0888 7.3524 44.5699) ; H22
2199 #( 31.0815 4.4201 46.7218) ; H8
2204 #( 0.2224 0.6335 0.7411 ; dgf-base-tfo
2205 -0.3644 -0.6510 0.6659
2206 0.9043 -0.4181 0.0861
2207 -47.6824 -0.5823 -31.7554)
2208 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
2209 -0.0427 0.2409 -0.9696
2210 0.5010 -0.8345 -0.2294
2211 4.0167 54.5377 12.4779)
2212 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
2213 -0.2867 -0.7872 -0.5460
2214 0.8834 0.0032 -0.4686
2215 -52.9020 18.6313 -0.6709)
2216 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
2217 0.9040 -0.4236 -0.0582
2218 -0.1007 -0.0786 -0.9918
2219 -7.6624 -25.2080 49.5181)
2220 #( 31.3810 0.1400 47.5810) ; P
2221 #( 29.9860 0.6630 47.6290) ; O1P
2222 #( 31.7210 -0.6460 48.8090) ; O2P
2223 #( 32.4940 1.2540 47.2740) ; O5*
2224 #( 32.5924 2.3488 48.2255) ; C5*
2225 #( 33.3674 2.1246 48.9584) ; H5*
2226 #( 31.5994 2.5917 48.6037) ; H5**
2227 #( 33.0722 3.5577 47.4258) ; C4*
2228 #( 33.0310 4.4778 48.0089) ; H4*
2229 #( 34.4173 3.3055 47.0316) ; O4*
2230 #( 34.5056 3.3910 45.6094) ; C1*
2231 #( 34.7881 4.4152 45.3663) ; H1*
2232 #( 33.1122 3.1198 45.1010) ; C2*
2233 #( 32.9230 2.0469 45.1369) ; H2**
2234 #( 32.7946 3.6590 43.8529) ; O2*
2235 #( 33.5170 3.6707 43.2207) ; H2*
2236 #( 32.2730 3.8173 46.1566) ; C3*
2237 #( 31.3094 3.3123 46.2244) ; H3*
2238 #( 32.2391 5.2039 45.7807) ; O3*
2239 #( 39.3337 2.7157 44.1441) ; N1
2240 #( 37.4430 3.8242 45.0824) ; N3
2241 #( 38.7276 3.7646 44.7403) ; C2
2242 #( 36.7791 2.6963 44.7704) ; C4
2243 #( 37.2860 1.5653 44.1678) ; C5
2244 #( 38.6647 1.5552 43.8235) ; C6
2246 #( 39.5123 4.8216 44.9936) ; N2
2247 #( 36.2829 0.6110 44.0078) ; N7
2248 #( 35.4394 2.4314 44.9931) ; N9
2249 #( 35.2180 1.1815 44.5128) ; C8
2250 #( 39.2907 0.6514 43.2796) ; O6
2251 #( 40.3076 2.8048 43.9352) ; H1
2252 #( 40.4994 4.9066 44.7977) ; H21
2253 #( 39.0738 5.6108 45.4464) ; H22
2254 #( 34.3856 0.4842 44.4185) ; H8
2259 #( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo
2260 -0.1050 -0.3598 0.9271
2261 -0.2196 0.9176 0.3312
2262 45.6217 -38.9484 -12.3208)
2263 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
2264 -0.0427 0.2409 -0.9696
2265 0.5010 -0.8345 -0.2294
2266 4.0167 54.5377 12.4779)
2267 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
2268 -0.2867 -0.7872 -0.5460
2269 0.8834 0.0032 -0.4686
2270 -52.9020 18.6313 -0.6709)
2271 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
2272 0.9040 -0.4236 -0.0582
2273 -0.1007 -0.0786 -0.9918
2274 -7.6624 -25.2080 49.5181)
2275 #( 31.3810 0.1400 47.5810) ; P
2276 #( 29.9860 0.6630 47.6290) ; O1P
2277 #( 31.7210 -0.6460 48.8090) ; O2P
2278 #( 32.4940 1.2540 47.2740) ; O5*
2279 #( 33.8709 0.7918 47.2113) ; C5*
2280 #( 34.1386 0.5870 46.1747) ; H5*
2281 #( 34.0186 -0.0095 47.9353) ; H5**
2282 #( 34.7297 1.9687 47.6685) ; C4*
2283 #( 34.5880 2.8482 47.0404) ; H4*
2284 #( 34.3575 2.2770 49.0081) ; O4*
2285 #( 35.5157 2.1993 49.8389) ; C1*
2286 #( 35.9424 3.2010 49.8893) ; H1*
2287 #( 36.4701 1.2820 49.1169) ; C2*
2288 #( 36.1545 0.2498 49.2683) ; H2**
2289 #( 37.8262 1.4547 49.4008) ; O2*
2290 #( 38.0227 1.6945 50.3094) ; H2*
2291 #( 36.2242 1.6797 47.6725) ; C3*
2292 #( 36.4297 0.8197 47.0351) ; H3*
2293 #( 37.0289 2.8480 47.4426) ; O3*
2294 #( 34.3005 3.5042 54.6070) ; N1
2295 #( 34.7693 3.7936 52.2874) ; N3
2296 #( 34.4484 4.2541 53.4939) ; C2
2297 #( 34.9354 2.4584 52.2785) ; C4
2298 #( 34.8092 1.5915 53.3422) ; C5
2299 #( 34.4646 2.1367 54.6085) ; C6
2301 #( 34.2514 5.5708 53.6503) ; N2
2302 #( 35.0641 0.2835 52.9337) ; N7
2303 #( 35.2669 1.6690 51.1915) ; N9
2304 #( 35.3288 0.3954 51.6563) ; C8
2305 #( 34.3151 1.5317 55.6650) ; O6
2306 #( 34.0623 3.9797 55.4539) ; H1
2307 #( 33.9950 6.0502 54.5016) ; H21
2308 #( 34.3512 6.1432 52.8242) ; H22
2309 #( 35.5414 -0.6006 51.2679) ; H8
2314 #( -0.0980 -0.9723 0.2122 ; dgf-base-tfo
2315 -0.9731 0.1383 0.1841
2316 -0.2083 -0.1885 -0.9597
2317 17.8469 38.8265 37.0475)
2318 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
2319 -0.0427 0.2409 -0.9696
2320 0.5010 -0.8345 -0.2294
2321 4.0167 54.5377 12.4779)
2322 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
2323 -0.2867 -0.7872 -0.5460
2324 0.8834 0.0032 -0.4686
2325 -52.9020 18.6313 -0.6709)
2326 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
2327 0.9040 -0.4236 -0.0582
2328 -0.1007 -0.0786 -0.9918
2329 -7.6624 -25.2080 49.5181)
2330 #( 31.3810 0.1400 47.5810) ; P
2331 #( 29.9860 0.6630 47.6290) ; O1P
2332 #( 31.7210 -0.6460 48.8090) ; O2P
2333 #( 32.4940 1.2540 47.2740) ; O5*
2334 #( 32.5924 2.3488 48.2255) ; C5*
2335 #( 33.3674 2.1246 48.9584) ; H5*
2336 #( 31.5994 2.5917 48.6037) ; H5**
2337 #( 33.0722 3.5577 47.4258) ; C4*
2338 #( 34.0333 3.3761 46.9447) ; H4*
2339 #( 32.0890 3.8338 46.4332) ; O4*
2340 #( 31.6377 5.1787 46.5914) ; C1*
2341 #( 32.2499 5.8016 45.9392) ; H1*
2342 #( 31.9167 5.5319 48.0305) ; C2*
2343 #( 31.1507 5.0820 48.6621) ; H2**
2344 #( 32.0865 6.8890 48.3114) ; O2*
2345 #( 31.5363 7.4819 47.7942) ; H2*
2346 #( 33.2398 4.8224 48.2563) ; C3*
2347 #( 33.3166 4.5570 49.3108) ; H3*
2348 #( 34.2528 5.7056 47.7476) ; O3*
2349 #( 28.2782 6.3049 42.9364) ; N1
2350 #( 30.4001 5.8547 43.9258) ; N3
2351 #( 29.6195 6.1568 42.8913) ; C2
2352 #( 29.7005 5.7006 45.0649) ; C4
2353 #( 28.3383 5.8221 45.2343) ; C5
2354 #( 27.5519 6.1461 44.0958) ; C6
2356 #( 30.1838 6.3385 41.6890) ; N2
2357 #( 27.9936 5.5926 46.5651) ; N7
2358 #( 30.2046 5.3825 46.3136) ; N9
2359 #( 29.1371 5.3398 47.1506) ; C8
2360 #( 26.3361 6.3024 44.0495) ; O6
2361 #( 27.8122 6.5394 42.0833) ; H1
2362 #( 29.7125 6.5595 40.8235) ; H21
2363 #( 31.1859 6.2231 41.6389) ; H22
2364 #( 28.9406 5.1504 48.2059) ; H8
2368 (list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10))
2372 #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
2373 -0.2669 0.5761 0.7726
2374 -0.9631 -0.1296 -0.2361
2375 0.1584 8.3434 0.5434)
2376 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2377 0.0649 0.4366 -0.8973
2378 0.5521 -0.7648 -0.3322
2379 1.6833 6.8060 -7.0011)
2380 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2381 -0.4628 -0.6450 -0.6082
2382 0.8168 -0.0436 -0.5753
2383 -6.8179 -3.9778 -5.9887)
2384 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2385 0.8103 -0.5790 0.0906
2386 -0.0255 -0.1894 -0.9816
2387 6.1203 -7.1051 3.1984)
2388 #( 2.6760 -8.4960 3.2880) ; P
2389 #( 1.4950 -7.6230 3.4770) ; O1P
2390 #( 2.9490 -9.4640 4.3740) ; O2P
2391 #( 3.9730 -7.5950 3.0340) ; O5*
2392 #( 5.2430 -8.2420 2.8260) ; C5*
2393 #( 5.1974 -8.8497 1.9223) ; H5*
2394 #( 5.5548 -8.7348 3.7469) ; H5**
2395 #( 6.3140 -7.2060 2.5510) ; C4*
2396 #( 7.2954 -7.6762 2.4898) ; H4*
2397 #( 6.0140 -6.5420 1.2890) ; O4*
2398 #( 6.4190 -5.1840 1.3620) ; C1*
2399 #( 7.1608 -5.0495 0.5747) ; H1*
2400 #( 7.0760 -4.9560 2.7270) ; C2*
2401 #( 6.7770 -3.9803 3.1099) ; H2**
2402 #( 8.4500 -5.1930 2.5810) ; O2*
2403 #( 8.8309 -4.8755 1.7590) ; H2*
2404 #( 6.4060 -6.0590 3.5580) ; C3*
2405 #( 5.4021 -5.7313 3.8281) ; H3*
2406 #( 7.1570 -6.4240 4.7070) ; O3*
2407 #( 5.2170 -4.3260 1.1690) ; N1
2408 #( 4.2960 -2.2560 0.6290) ; N3
2409 #( 5.4330 -3.0200 0.7990) ; C2
2410 #( 2.9930 -2.6780 0.7940) ; C4
2411 #( 2.8670 -4.0630 1.1830) ; C5
2412 #( 3.9570 -4.8300 1.3550) ; C6
2414 #( 6.5470 -2.5560 0.6290) ; O2
2415 #( 2.0540 -1.9000 0.6130) ; O4
2416 #( 4.4300 -1.3020 0.3600) ; H3
2417 #( 1.9590 -4.4570 1.3250) ; H5
2418 #( 3.8460 -5.7860 1.6240) ; H6
2423 #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
2424 -0.2523 0.5817 0.7733
2425 -0.9675 -0.1404 -0.2101
2426 0.2031 8.3874 0.4228)
2427 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2428 0.0649 0.4366 -0.8973
2429 0.5521 -0.7648 -0.3322
2430 1.6833 6.8060 -7.0011)
2431 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2432 -0.4628 -0.6450 -0.6082
2433 0.8168 -0.0436 -0.5753
2434 -6.8179 -3.9778 -5.9887)
2435 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2436 0.8103 -0.5790 0.0906
2437 -0.0255 -0.1894 -0.9816
2438 6.1203 -7.1051 3.1984)
2439 #( 2.6760 -8.4960 3.2880) ; P
2440 #( 1.4950 -7.6230 3.4770) ; O1P
2441 #( 2.9490 -9.4640 4.3740) ; O2P
2442 #( 3.9730 -7.5950 3.0340) ; O5*
2443 #( 5.2416 -8.2422 2.8181) ; C5*
2444 #( 5.2050 -8.8128 1.8901) ; H5*
2445 #( 5.5368 -8.7738 3.7227) ; H5**
2446 #( 6.3232 -7.2037 2.6002) ; C4*
2447 #( 7.3048 -7.6757 2.5577) ; H4*
2448 #( 6.0635 -6.5092 1.3456) ; O4*
2449 #( 6.4697 -5.1547 1.4629) ; C1*
2450 #( 7.2354 -5.0043 0.7018) ; H1*
2451 #( 7.0856 -4.9610 2.8521) ; C2*
2452 #( 6.7777 -3.9935 3.2487) ; H2**
2453 #( 8.4627 -5.1992 2.7423) ; O2*
2454 #( 8.8693 -4.8638 1.9399) ; H2*
2455 #( 6.3877 -6.0809 3.6362) ; C3*
2456 #( 5.3770 -5.7562 3.8834) ; H3*
2457 #( 7.1024 -6.4754 4.7985) ; O3*
2458 #( 5.2764 -4.2883 1.2538) ; N1
2459 #( 4.3777 -2.2062 0.7229) ; N3
2460 #( 5.5069 -2.9779 0.9088) ; C2
2461 #( 3.0693 -2.6246 0.8500) ; C4
2462 #( 2.9279 -4.0146 1.2149) ; C5
2463 #( 4.0101 -4.7892 1.4017) ; C6
2465 #( 6.6267 -2.5166 0.7728) ; O2
2466 #( 2.1383 -1.8396 0.6581) ; O4
2467 #( 4.5223 -1.2489 0.4716) ; H3
2468 #( 2.0151 -4.4065 1.3290) ; H5
2469 #( 3.8886 -5.7486 1.6535) ; H6
2474 #( 0.5141 0.0246 0.8574 ; dgf-base-tfo
2475 -0.5547 -0.7529 0.3542
2476 0.6542 -0.6577 -0.3734
2477 -9.1111 -3.4598 -3.2939)
2478 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2479 0.0649 0.4366 -0.8973
2480 0.5521 -0.7648 -0.3322
2481 1.6833 6.8060 -7.0011)
2482 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2483 -0.4628 -0.6450 -0.6082
2484 0.8168 -0.0436 -0.5753
2485 -6.8179 -3.9778 -5.9887)
2486 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2487 0.8103 -0.5790 0.0906
2488 -0.0255 -0.1894 -0.9816
2489 6.1203 -7.1051 3.1984)
2490 #( 2.6760 -8.4960 3.2880) ; P
2491 #( 1.4950 -7.6230 3.4770) ; O1P
2492 #( 2.9490 -9.4640 4.3740) ; O2P
2493 #( 3.9730 -7.5950 3.0340) ; O5*
2494 #( 4.3825 -6.6585 4.0489) ; C5*
2495 #( 4.6841 -7.2019 4.9443) ; H5*
2496 #( 3.6189 -5.8889 4.1625) ; H5**
2497 #( 5.6255 -5.9175 3.5998) ; C4*
2498 #( 5.8732 -5.1228 4.3034) ; H4*
2499 #( 6.7337 -6.8605 3.5222) ; O4*
2500 #( 7.5932 -6.4923 2.4548) ; C1*
2501 #( 8.5661 -6.2983 2.9064) ; H1*
2502 #( 7.0527 -5.2012 1.8322) ; C2*
2503 #( 7.1627 -5.2525 0.7490) ; H2**
2504 #( 7.6666 -4.1249 2.4880) ; O2*
2505 #( 8.5944 -4.2543 2.6981) ; H2*
2506 #( 5.5661 -5.3029 2.2009) ; C3*
2507 #( 5.0841 -6.0018 1.5172) ; H3*
2508 #( 4.9062 -4.0452 2.2042) ; O3*
2509 #( 7.6298 -7.6136 1.4752) ; N1
2510 #( 8.6945 -8.7046 -0.2857) ; N3
2511 #( 8.6943 -7.6514 0.6066) ; C2
2512 #( 7.7426 -9.6987 -0.3801) ; C4
2513 #( 6.6642 -9.5742 0.5722) ; C5
2514 #( 6.6391 -8.5592 1.4526) ; C6
2516 #( 9.5840 -6.8186 0.6136) ; O2
2517 #( 7.8505 -10.5925 -1.2223) ; O4
2518 #( 9.4601 -8.7514 -0.9277) ; H3
2519 #( 5.9281 -10.2509 0.5782) ; H5
2520 #( 5.8831 -8.4931 2.1028) ; H6
2525 #( -0.4993 0.0476 0.8651 ; dgf-base-tfo
2526 0.8078 -0.3353 0.4847
2527 0.3132 0.9409 0.1290
2528 6.2989 -5.2303 -3.8577)
2529 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2530 0.0649 0.4366 -0.8973
2531 0.5521 -0.7648 -0.3322
2532 1.6833 6.8060 -7.0011)
2533 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2534 -0.4628 -0.6450 -0.6082
2535 0.8168 -0.0436 -0.5753
2536 -6.8179 -3.9778 -5.9887)
2537 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2538 0.8103 -0.5790 0.0906
2539 -0.0255 -0.1894 -0.9816
2540 6.1203 -7.1051 3.1984)
2541 #( 2.6760 -8.4960 3.2880) ; P
2542 #( 1.4950 -7.6230 3.4770) ; O1P
2543 #( 2.9490 -9.4640 4.3740) ; O2P
2544 #( 3.9730 -7.5950 3.0340) ; O5*
2545 #( 3.9938 -6.7042 1.9023) ; C5*
2546 #( 3.2332 -5.9343 2.0319) ; H5*
2547 #( 3.9666 -7.2863 0.9812) ; H5**
2548 #( 5.3098 -5.9546 1.8564) ; C4*
2549 #( 5.3863 -5.3702 0.9395) ; H4*
2550 #( 5.3851 -5.0642 3.0076) ; O4*
2551 #( 6.7315 -4.9724 3.4462) ; C1*
2552 #( 7.0033 -3.9202 3.3619) ; H1*
2553 #( 7.5997 -5.8018 2.4948) ; C2*
2554 #( 8.3627 -6.3254 3.0707) ; H2**
2555 #( 8.0410 -4.9501 1.4724) ; O2*
2556 #( 8.2781 -4.0644 1.7570) ; H2*
2557 #( 6.5701 -6.8129 1.9714) ; C3*
2558 #( 6.4186 -7.5809 2.7299) ; H3*
2559 #( 6.9357 -7.3841 0.7235) ; O3*
2560 #( 6.8024 -5.4718 4.8475) ; N1
2561 #( 7.9218 -5.5700 6.8877) ; N3
2562 #( 7.8908 -5.0886 5.5944) ; C2
2563 #( 6.9789 -6.3827 7.4823) ; C4
2564 #( 5.8742 -6.7319 6.6202) ; C5
2565 #( 5.8182 -6.2769 5.3570) ; C6
2567 #( 8.7747 -4.3728 5.1568) ; O2
2568 #( 7.1154 -6.7509 8.6509) ; O4
2569 #( 8.7055 -5.3037 7.4491) ; H3
2570 #( 5.1416 -7.3178 6.9665) ; H5
2571 #( 5.0441 -6.5310 4.7784) ; H6
2576 #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
2577 -0.8129 0.5817 0.0273
2578 -0.1334 -0.1404 -0.9811
2579 -0.3279 8.3874 0.3355)
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 #( 3.8961 -3.0896 -0.1893) ; N3
2613 #( 5.0095 -3.8907 -0.0346) ; C2
2614 #( 3.0480 -2.6632 0.8116) ; C4
2615 #( 3.4093 -3.1310 2.1292) ; C5
2616 #( 4.4878 -3.9124 2.3088) ; C6
2618 #( 5.7005 -4.2164 -0.9842) ; O2
2619 #( 2.0800 -1.9458 0.5503) ; O4
2620 #( 3.6834 -2.7882 -1.1190) ; H3
2621 #( 2.8508 -2.8721 2.9172) ; H5
2622 #( 4.7188 -4.2247 3.2295) ; H6
2627 #( -0.6298 0.0246 0.7763 ; dgf-base-tfo
2628 -0.5226 -0.7529 -0.4001
2629 0.5746 -0.6577 0.4870
2630 -0.0208 -3.4598 -9.6882)
2631 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2632 0.0649 0.4366 -0.8973
2633 0.5521 -0.7648 -0.3322
2634 1.6833 6.8060 -7.0011)
2635 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2636 -0.4628 -0.6450 -0.6082
2637 0.8168 -0.0436 -0.5753
2638 -6.8179 -3.9778 -5.9887)
2639 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2640 0.8103 -0.5790 0.0906
2641 -0.0255 -0.1894 -0.9816
2642 6.1203 -7.1051 3.1984)
2643 #( 2.6760 -8.4960 3.2880) ; P
2644 #( 1.4950 -7.6230 3.4770) ; O1P
2645 #( 2.9490 -9.4640 4.3740) ; O2P
2646 #( 3.9730 -7.5950 3.0340) ; O5*
2647 #( 4.3825 -6.6585 4.0489) ; C5*
2648 #( 4.6841 -7.2019 4.9443) ; H5*
2649 #( 3.6189 -5.8889 4.1625) ; H5**
2650 #( 5.6255 -5.9175 3.5998) ; C4*
2651 #( 5.8732 -5.1228 4.3034) ; H4*
2652 #( 6.7337 -6.8605 3.5222) ; O4*
2653 #( 7.5932 -6.4923 2.4548) ; C1*
2654 #( 8.5661 -6.2983 2.9064) ; H1*
2655 #( 7.0527 -5.2012 1.8322) ; C2*
2656 #( 7.1627 -5.2525 0.7490) ; H2**
2657 #( 7.6666 -4.1249 2.4880) ; O2*
2658 #( 8.5944 -4.2543 2.6981) ; H2*
2659 #( 5.5661 -5.3029 2.2009) ; C3*
2660 #( 5.0841 -6.0018 1.5172) ; H3*
2661 #( 4.9062 -4.0452 2.2042) ; O3*
2662 #( 7.6298 -7.6136 1.4752) ; N1
2663 #( 8.5977 -9.5977 0.7329) ; N3
2664 #( 8.5951 -8.5745 1.6594) ; C2
2665 #( 7.7372 -9.7371 -0.3364) ; C4
2666 #( 6.7596 -8.6801 -0.4476) ; C5
2667 #( 6.7338 -7.6721 0.4408) ; C6
2669 #( 9.3993 -8.5377 2.5743) ; O2
2670 #( 7.8374 -10.6990 -1.1008) ; O4
2671 #( 9.2924 -10.3081 0.8477) ; H3
2672 #( 6.0932 -8.6982 -1.1929) ; H5
2673 #( 6.0481 -6.9515 0.3446) ; H6
2678 #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
2679 -0.1792 -0.3353 0.9249
2680 -0.0141 0.9409 0.3384
2681 5.7793 -5.2303 4.5997)
2682 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2683 0.0649 0.4366 -0.8973
2684 0.5521 -0.7648 -0.3322
2685 1.6833 6.8060 -7.0011)
2686 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
2687 -0.4628 -0.6450 -0.6082
2688 0.8168 -0.0436 -0.5753
2689 -6.8179 -3.9778 -5.9887)
2690 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
2691 0.8103 -0.5790 0.0906
2692 -0.0255 -0.1894 -0.9816
2693 6.1203 -7.1051 3.1984)
2694 #( 2.6760 -8.4960 3.2880) ; P
2695 #( 1.4950 -7.6230 3.4770) ; O1P
2696 #( 2.9490 -9.4640 4.3740) ; O2P
2697 #( 3.9730 -7.5950 3.0340) ; O5*
2698 #( 3.9938 -6.7042 1.9023) ; C5*
2699 #( 3.2332 -5.9343 2.0319) ; H5*
2700 #( 3.9666 -7.2863 0.9812) ; H5**
2701 #( 5.3098 -5.9546 1.8564) ; C4*
2702 #( 5.3863 -5.3702 0.9395) ; H4*
2703 #( 5.3851 -5.0642 3.0076) ; O4*
2704 #( 6.7315 -4.9724 3.4462) ; C1*
2705 #( 7.0033 -3.9202 3.3619) ; H1*
2706 #( 7.5997 -5.8018 2.4948) ; C2*
2707 #( 8.3627 -6.3254 3.0707) ; H2**
2708 #( 8.0410 -4.9501 1.4724) ; O2*
2709 #( 8.2781 -4.0644 1.7570) ; H2*
2710 #( 6.5701 -6.8129 1.9714) ; C3*
2711 #( 6.4186 -7.5809 2.7299) ; H3*
2712 #( 6.9357 -7.3841 0.7235) ; O3*
2713 #( 6.8024 -5.4718 4.8475) ; N1
2714 #( 6.6920 -5.0495 7.1354) ; N3
2715 #( 6.6201 -4.5500 5.8506) ; C2
2716 #( 6.9254 -6.3614 7.4926) ; C4
2717 #( 7.1046 -7.2543 6.3718) ; C5
2718 #( 7.0391 -6.7951 5.1106) ; C6
2720 #( 6.4083 -3.3696 5.6340) ; O2
2721 #( 6.9679 -6.6901 8.6800) ; O4
2722 #( 6.5626 -4.3957 7.8812) ; H3
2723 #( 7.2781 -8.2254 6.5350) ; H5
2724 #( 7.1657 -7.4312 4.3503) ; H6
2729 #( -0.9434 0.3172 0.0971 ; dgf-base-tfo
2730 0.2294 0.4125 0.8816
2731 0.2396 0.8539 -0.4619
2732 8.3625 -52.7147 1.3745)
2733 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
2734 -0.8297 0.4733 -0.2959
2735 0.4850 0.8737 0.0379
2736 -14.7774 -45.2464 21.9088)
2737 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
2738 -0.5932 -0.6591 0.4624
2739 -0.7980 0.4055 -0.4458
2740 43.7634 4.3296 28.4890)
2741 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
2742 0.6803 0.3317 0.6536
2743 -0.1673 -0.7979 0.5791
2744 -17.1858 41.4390 -27.0751)
2745 #( 21.3880 15.0780 45.5770) ; P
2746 #( 21.9980 14.5500 46.8210) ; O1P
2747 #( 21.1450 14.0270 44.5420) ; O2P
2748 #( 22.1250 16.3600 44.9460) ; O5*
2749 #( 21.5037 16.8594 43.7323) ; C5*
2750 #( 20.8147 17.6663 43.9823) ; H5*
2751 #( 21.1086 16.0230 43.1557) ; H5**
2752 #( 22.5654 17.4874 42.8616) ; C4*
2753 #( 22.1584 17.7243 41.8785) ; H4*
2754 #( 23.0557 18.6826 43.4751) ; O4*
2755 #( 24.4788 18.6151 43.6455) ; C1*
2756 #( 24.9355 19.0840 42.7739) ; H1*
2757 #( 24.7958 17.1427 43.6474) ; C2*
2758 #( 24.5652 16.7400 44.6336) ; H2**
2759 #( 26.1041 16.8773 43.2455) ; O2*
2760 #( 26.7516 17.5328 43.5149) ; H2*
2761 #( 23.8109 16.5979 42.6377) ; C3*
2762 #( 23.5756 15.5686 42.9084) ; H3*
2763 #( 24.2890 16.7447 41.2729) ; O3*
2764 #( 24.9420 19.2174 44.8923) ; N1
2765 #( 25.2655 20.5636 44.8883) ; N3
2766 #( 25.1663 21.2219 43.8561) ; C2
2767 #( 25.6911 21.1219 46.0494) ; C4
2768 #( 25.8051 20.4068 47.2048) ; C5
2769 #( 26.2093 20.9962 48.2534) ; C6
2771 #( 25.4692 19.0221 47.2053) ; O2
2772 #( 25.0502 18.4827 46.0370) ; O4
2773 #( 25.9599 22.1772 46.0966) ; H3
2774 #( 25.5545 18.4409 48.1234) ; H5
2775 #( 24.7854 17.4265 45.9883) ; H6
2780 #( -0.0080 -0.7928 0.6094 ; dgf-base-tfo
2781 -0.7512 0.4071 0.5197
2782 -0.6601 -0.4536 -0.5988
2783 44.1482 30.7036 2.1088)
2784 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
2785 -0.8297 0.4733 -0.2959
2786 0.4850 0.8737 0.0379
2787 -14.7774 -45.2464 21.9088)
2788 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
2789 -0.5932 -0.6591 0.4624
2790 -0.7980 0.4055 -0.4458
2791 43.7634 4.3296 28.4890)
2792 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
2793 0.6803 0.3317 0.6536
2794 -0.1673 -0.7979 0.5791
2795 -17.1858 41.4390 -27.0751)
2796 #( 21.3880 15.0780 45.5770) ; P
2797 #( 21.9980 14.5500 46.8210) ; O1P
2798 #( 21.1450 14.0270 44.5420) ; O2P
2799 #( 22.1250 16.3600 44.9460) ; O5*
2800 #( 23.5096 16.1227 44.5783) ; C5*
2801 #( 23.5649 15.8588 43.5222) ; H5*
2802 #( 23.9621 15.4341 45.2919) ; H5**
2803 #( 24.2805 17.4138 44.7151) ; C4*
2804 #( 25.3492 17.2309 44.6030) ; H4*
2805 #( 23.8497 18.3471 43.7208) ; O4*
2806 #( 23.4090 19.5681 44.3321) ; C1*
2807 #( 24.2595 20.2496 44.3524) ; H1*
2808 #( 23.0418 19.1813 45.7407) ; C2*
2809 #( 22.0532 18.7224 45.7273) ; H2**
2810 #( 23.1307 20.2521 46.6291) ; O2*
2811 #( 22.8888 21.1051 46.2611) ; H2*
2812 #( 24.0799 18.1326 46.0700) ; C3*
2813 #( 23.6490 17.4370 46.7900) ; H3*
2814 #( 25.3329 18.7227 46.5109) ; O3*
2815 #( 22.2515 20.1624 43.6698) ; N1
2816 #( 22.4760 21.0609 42.6406) ; N3
2817 #( 23.6229 21.3462 42.3061) ; C2
2818 #( 21.3986 21.6081 42.0236) ; C4
2819 #( 20.1189 21.3012 42.3804) ; C5
2820 #( 19.1599 21.8516 41.7578) ; C6
2822 #( 19.8919 20.3745 43.4387) ; O2
2823 #( 20.9790 19.8423 44.0440) ; O4
2824 #( 21.5235 22.3222 41.2097) ; H3
2825 #( 18.8732 20.1200 43.7312) ; H5
2826 #( 20.8545 19.1313 44.8608) ; H6
2831 #( -0.0317 0.1374 0.9900 ; dgf-base-tfo
2832 -0.3422 -0.9321 0.1184
2833 0.9391 -0.3351 0.0765
2834 -32.1929 25.8198 -28.5088)
2835 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
2836 -0.8297 0.4733 -0.2959
2837 0.4850 0.8737 0.0379
2838 -14.7774 -45.2464 21.9088)
2839 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
2840 -0.5932 -0.6591 0.4624
2841 -0.7980 0.4055 -0.4458
2842 43.7634 4.3296 28.4890)
2843 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
2844 0.6803 0.3317 0.6536
2845 -0.1673 -0.7979 0.5791
2846 -17.1858 41.4390 -27.0751)
2847 #( 21.3880 15.0780 45.5770) ; P
2848 #( 21.9980 14.5500 46.8210) ; O1P
2849 #( 21.1450 14.0270 44.5420) ; O2P
2850 #( 22.1250 16.3600 44.9460) ; O5*
2851 #( 21.5037 16.8594 43.7323) ; C5*
2852 #( 20.8147 17.6663 43.9823) ; H5*
2853 #( 21.1086 16.0230 43.1557) ; H5**
2854 #( 22.5654 17.4874 42.8616) ; C4*
2855 #( 23.0565 18.3036 43.3915) ; H4*
2856 #( 23.5375 16.5054 42.4925) ; O4*
2857 #( 23.6574 16.4257 41.0649) ; C1*
2858 #( 24.4701 17.0882 40.7671) ; H1*
2859 #( 22.3525 16.9643 40.5396) ; C2*
2860 #( 21.5993 16.1799 40.6133) ; H2**
2861 #( 22.4693 17.4849 39.2515) ; O2*
2862 #( 23.0899 17.0235 38.6827) ; H2*
2863 #( 22.0341 18.0633 41.5279) ; C3*
2864 #( 20.9509 18.1709 41.5846) ; H3*
2865 #( 22.7249 19.3020 41.2100) ; O3*
2866 #( 23.8580 15.0648 40.5757) ; N1
2867 #( 25.1556 14.5982 40.4523) ; N3
2868 #( 26.1047 15.3210 40.7448) ; C2
2869 #( 25.3391 13.3315 40.0020) ; C4
2870 #( 24.2974 12.5148 39.6749) ; C5
2871 #( 24.5450 11.3410 39.2610) ; C6
2873 #( 22.9633 12.9979 39.8053) ; O2
2874 #( 22.8009 14.2648 40.2524) ; O4
2875 #( 26.3414 12.9194 39.8855) ; H3
2876 #( 22.1227 12.3533 39.5486) ; H5
2877 #( 21.7989 14.6788 40.3650) ; H6
2882 #( -0.9674 0.1021 -0.2318 ; dgf-base-tfo
2883 -0.2514 -0.2766 0.9275
2884 0.0306 0.9555 0.2933
2885 27.8571 -42.1305 -24.4563)
2886 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
2887 -0.8297 0.4733 -0.2959
2888 0.4850 0.8737 0.0379
2889 -14.7774 -45.2464 21.9088)
2890 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
2891 -0.5932 -0.6591 0.4624
2892 -0.7980 0.4055 -0.4458
2893 43.7634 4.3296 28.4890)
2894 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
2895 0.6803 0.3317 0.6536
2896 -0.1673 -0.7979 0.5791
2897 -17.1858 41.4390 -27.0751)
2898 #( 21.3880 15.0780 45.5770) ; P
2899 #( 21.9980 14.5500 46.8210) ; O1P
2900 #( 21.1450 14.0270 44.5420) ; O2P
2901 #( 22.1250 16.3600 44.9460) ; O5*
2902 #( 23.5096 16.1227 44.5783) ; C5*
2903 #( 23.5649 15.8588 43.5222) ; H5*
2904 #( 23.9621 15.4341 45.2919) ; H5**
2905 #( 24.2805 17.4138 44.7151) ; C4*
2906 #( 23.8509 18.1819 44.0720) ; H4*
2907 #( 24.2506 17.8583 46.0741) ; O4*
2908 #( 25.5830 18.0320 46.5775) ; C1*
2909 #( 25.8569 19.0761 46.4256) ; H1*
2910 #( 26.4410 17.1555 45.7033) ; C2*
2911 #( 26.3459 16.1253 46.0462) ; H2**
2912 #( 27.7649 17.5888 45.6478) ; O2*
2913 #( 28.1004 17.9719 46.4616) ; H2*
2914 #( 25.7796 17.2997 44.3513) ; C3*
2915 #( 25.9478 16.3824 43.7871) ; H3*
2916 #( 26.2154 18.4984 43.6541) ; O3*
2917 #( 25.7321 17.6281 47.9726) ; N1
2918 #( 25.5136 18.5779 48.9560) ; N3
2919 #( 25.2079 19.7276 48.6503) ; C2
2920 #( 25.6482 18.1987 50.2518) ; C4
2921 #( 25.9847 16.9266 50.6092) ; C5
2922 #( 26.0918 16.6439 51.8416) ; C6
2924 #( 26.2067 15.9515 49.5943) ; O2
2925 #( 26.0713 16.3497 48.3080) ; O4
2926 #( 25.4890 18.9105 51.0618) ; H3
2927 #( 26.4742 14.9310 49.8682) ; H5
2928 #( 26.2346 15.6394 47.4975) ; H6
2932 (list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10))
2936 #( -0.2067 -0.0264 0.9780 ; dgf-base-tfo
2937 0.9770 -0.0586 0.2049
2938 0.0519 0.9979 0.0379
2939 1.0331 -46.8078 -36.4742)
2940 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
2941 -0.0427 0.2409 -0.9696
2942 0.5010 -0.8345 -0.2294
2943 4.0167 54.5377 12.4779)
2944 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
2945 -0.2867 -0.7872 -0.5460
2946 0.8834 0.0032 -0.4686
2947 -52.9020 18.6313 -0.6709)
2948 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
2949 0.9040 -0.4236 -0.0582
2950 -0.1007 -0.0786 -0.9918
2951 -7.6624 -25.2080 49.5181)
2952 #( 31.3810 0.1400 47.5810) ; P
2953 #( 29.9860 0.6630 47.6290) ; O1P
2954 #( 31.7210 -0.6460 48.8090) ; O2P
2955 #( 32.4940 1.2540 47.2740) ; O5*
2956 #( 32.1610 2.2370 46.2560) ; C5*
2957 #( 31.2986 2.8190 46.5812) ; H5*
2958 #( 32.0980 1.7468 45.2845) ; H5**
2959 #( 33.3476 3.1959 46.1947) ; C4*
2960 #( 33.2668 3.8958 45.3630) ; H4*
2961 #( 33.3799 3.9183 47.4216) ; O4*
2962 #( 34.6515 3.7222 48.0398) ; C1*
2963 #( 35.2947 4.5412 47.7180) ; H1*
2964 #( 35.1756 2.4228 47.4827) ; C2*
2965 #( 34.6778 1.5937 47.9856) ; H2**
2966 #( 36.5631 2.2672 47.4798) ; O2*
2967 #( 37.0163 2.6579 48.2305) ; H2*
2968 #( 34.6953 2.5043 46.0448) ; C3*
2969 #( 34.5444 1.4917 45.6706) ; H3*
2970 #( 35.6679 3.3009 45.3487) ; O3*
2971 #( 37.4804 4.0914 52.2559) ; N1
2972 #( 36.9670 4.1312 49.9281) ; N3
2973 #( 37.8045 4.2519 50.9550) ; C2
2974 #( 35.7171 3.8264 50.3222) ; C4
2975 #( 35.2668 3.6420 51.6115) ; C5
2976 #( 36.2037 3.7829 52.6706) ; C6
2978 #( 39.0869 4.5552 50.7092) ; N2
2979 #( 33.9075 3.3338 51.6102) ; N7
2980 #( 34.6126 3.6358 49.5108) ; N9
2981 #( 33.5805 3.3442 50.3425) ; C8
2982 #( 35.9958 3.6512 53.8724) ; O6
2983 #( 38.2106 4.2053 52.9295) ; H1
2984 #( 39.8218 4.6863 51.3896) ; H21
2985 #( 39.3420 4.6857 49.7407) ; H22
2986 #( 32.5194 3.1070 50.2664) ; H8
2991 #( -0.0109 0.5907 0.8068 ; dgf-base-tfo
2992 0.2217 -0.7853 0.5780
2993 0.9751 0.1852 -0.1224
2994 -1.4225 -11.0956 -2.5217)
2995 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
2996 0.0649 0.4366 -0.8973
2997 0.5521 -0.7648 -0.3322
2998 1.6833 6.8060 -7.0011)
2999 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
3000 -0.4628 -0.6450 -0.6082
3001 0.8168 -0.0436 -0.5753
3002 -6.8179 -3.9778 -5.9887)
3003 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
3004 0.8103 -0.5790 0.0906
3005 -0.0255 -0.1894 -0.9816
3006 6.1203 -7.1051 3.1984)
3007 #( 2.6760 -8.4960 3.2880) ; P
3008 #( 1.4950 -7.6230 3.4770) ; O1P
3009 #( 2.9490 -9.4640 4.3740) ; O2P
3010 #( 3.9730 -7.5950 3.0340) ; O5*
3011 #( 5.2430 -8.2420 2.8260) ; C5*
3012 #( 5.1974 -8.8497 1.9223) ; H5*
3013 #( 5.5548 -8.7348 3.7469) ; H5**
3014 #( 6.3140 -7.2060 2.5510) ; C4*
3015 #( 5.8744 -6.2116 2.4731) ; H4*
3016 #( 7.2798 -7.2260 3.6420) ; O4*
3017 #( 8.5733 -6.9410 3.1329) ; C1*
3018 #( 8.9047 -6.0374 3.6446) ; H1*
3019 #( 8.4429 -6.6596 1.6327) ; C2*
3020 #( 9.2880 -7.1071 1.1096) ; H2**
3021 #( 8.2502 -5.2799 1.4754) ; O2*
3022 #( 8.7676 -4.7284 2.0667) ; H2*
3023 #( 7.1642 -7.4416 1.3021) ; C3*
3024 #( 7.4125 -8.5002 1.2260) ; H3*
3025 #( 6.5160 -6.9772 0.1267) ; O3*
3026 #( 9.4531 -8.1107 3.4087) ; N1
3027 #( 11.5931 -9.0015 3.6357) ; N3
3028 #( 10.8101 -7.8950 3.3748) ; C2
3029 #( 11.1439 -10.2744 3.9206) ; C4
3030 #( 9.7056 -10.4026 3.9332) ; C5
3031 #( 8.9192 -9.3419 3.6833) ; C6
3033 #( 11.3013 -6.8063 3.1326) ; O2
3034 #( 11.9431 -11.1876 4.1375) ; O4
3035 #( 12.5840 -8.8673 3.6158) ; H3
3036 #( 9.2891 -11.2898 4.1313) ; H5
3037 #( 7.9263 -9.4537 3.6977) ; H6
3042 ; -- PARTIAL INSTANTIATIONS ---------------------------------------------------
3044 (define (make-var id tfo nuc)
3045 (vector id tfo nuc))
3047 (define (var-id var) (vector-ref var 0))
3048 (define (var-id-set! var val) (vector-set! var 0 val))
3049 (define (var-tfo var) (vector-ref var 1))
3050 (define (var-tfo-set! var val) (vector-set! var 1 val))
3051 (define (var-nuc var) (vector-ref var 2))
3052 (define (var-nuc-set! var val) (vector-set! var 2 val))
3054 (define (atom-pos atom var)
3055 (tfo-apply (var-tfo var) (atom (var-nuc var))))
3057 (define (get-var id lst)
3058 (let ((v (car lst)))
3059 (if (= id (var-id v))
3061 (get-var id (cdr lst)))))
3063 (define (make-relative-nuc tfo n)
3066 (nuc-dgf-base-tfo n)
3067 (nuc-P-O3*-275-tfo n)
3068 (nuc-P-O3*-180-tfo n)
3069 (nuc-P-O3*-60-tfo n)
3070 (tfo-apply tfo (nuc-P n))
3071 (tfo-apply tfo (nuc-O1P n))
3072 (tfo-apply tfo (nuc-O2P n))
3073 (tfo-apply tfo (nuc-O5* n))
3074 (tfo-apply tfo (nuc-C5* n))
3075 (tfo-apply tfo (nuc-H5* n))
3076 (tfo-apply tfo (nuc-H5** n))
3077 (tfo-apply tfo (nuc-C4* n))
3078 (tfo-apply tfo (nuc-H4* n))
3079 (tfo-apply tfo (nuc-O4* n))
3080 (tfo-apply tfo (nuc-C1* n))
3081 (tfo-apply tfo (nuc-H1* n))
3082 (tfo-apply tfo (nuc-C2* n))
3083 (tfo-apply tfo (nuc-H2** n))
3084 (tfo-apply tfo (nuc-O2* n))
3085 (tfo-apply tfo (nuc-H2* n))
3086 (tfo-apply tfo (nuc-C3* n))
3087 (tfo-apply tfo (nuc-H3* n))
3088 (tfo-apply tfo (nuc-O3* n))
3089 (tfo-apply tfo (nuc-N1 n))
3090 (tfo-apply tfo (nuc-N3 n))
3091 (tfo-apply tfo (nuc-C2 n))
3092 (tfo-apply tfo (nuc-C4 n))
3093 (tfo-apply tfo (nuc-C5 n))
3094 (tfo-apply tfo (nuc-C6 n))
3095 (tfo-apply tfo (rA-N6 n))
3096 (tfo-apply tfo (rA-N7 n))
3097 (tfo-apply tfo (rA-N9 n))
3098 (tfo-apply tfo (rA-C8 n))
3099 (tfo-apply tfo (rA-H2 n))
3100 (tfo-apply tfo (rA-H61 n))
3101 (tfo-apply tfo (rA-H62 n))
3102 (tfo-apply tfo (rA-H8 n))))
3105 (nuc-dgf-base-tfo n)
3106 (nuc-P-O3*-275-tfo n)
3107 (nuc-P-O3*-180-tfo n)
3108 (nuc-P-O3*-60-tfo n)
3109 (tfo-apply tfo (nuc-P n))
3110 (tfo-apply tfo (nuc-O1P n))
3111 (tfo-apply tfo (nuc-O2P n))
3112 (tfo-apply tfo (nuc-O5* n))
3113 (tfo-apply tfo (nuc-C5* n))
3114 (tfo-apply tfo (nuc-H5* n))
3115 (tfo-apply tfo (nuc-H5** n))
3116 (tfo-apply tfo (nuc-C4* n))
3117 (tfo-apply tfo (nuc-H4* n))
3118 (tfo-apply tfo (nuc-O4* n))
3119 (tfo-apply tfo (nuc-C1* n))
3120 (tfo-apply tfo (nuc-H1* n))
3121 (tfo-apply tfo (nuc-C2* n))
3122 (tfo-apply tfo (nuc-H2** n))
3123 (tfo-apply tfo (nuc-O2* n))
3124 (tfo-apply tfo (nuc-H2* n))
3125 (tfo-apply tfo (nuc-C3* n))
3126 (tfo-apply tfo (nuc-H3* n))
3127 (tfo-apply tfo (nuc-O3* n))
3128 (tfo-apply tfo (nuc-N1 n))
3129 (tfo-apply tfo (nuc-N3 n))
3130 (tfo-apply tfo (nuc-C2 n))
3131 (tfo-apply tfo (nuc-C4 n))
3132 (tfo-apply tfo (nuc-C5 n))
3133 (tfo-apply tfo (nuc-C6 n))
3134 (tfo-apply tfo (rC-N4 n))
3135 (tfo-apply tfo (rC-O2 n))
3136 (tfo-apply tfo (rC-H41 n))
3137 (tfo-apply tfo (rC-H42 n))
3138 (tfo-apply tfo (rC-H5 n))
3139 (tfo-apply tfo (rC-H6 n))))
3142 (nuc-dgf-base-tfo n)
3143 (nuc-P-O3*-275-tfo n)
3144 (nuc-P-O3*-180-tfo n)
3145 (nuc-P-O3*-60-tfo n)
3146 (tfo-apply tfo (nuc-P n))
3147 (tfo-apply tfo (nuc-O1P n))
3148 (tfo-apply tfo (nuc-O2P n))
3149 (tfo-apply tfo (nuc-O5* n))
3150 (tfo-apply tfo (nuc-C5* n))
3151 (tfo-apply tfo (nuc-H5* n))
3152 (tfo-apply tfo (nuc-H5** n))
3153 (tfo-apply tfo (nuc-C4* n))
3154 (tfo-apply tfo (nuc-H4* n))
3155 (tfo-apply tfo (nuc-O4* n))
3156 (tfo-apply tfo (nuc-C1* n))
3157 (tfo-apply tfo (nuc-H1* n))
3158 (tfo-apply tfo (nuc-C2* n))
3159 (tfo-apply tfo (nuc-H2** n))
3160 (tfo-apply tfo (nuc-O2* n))
3161 (tfo-apply tfo (nuc-H2* n))
3162 (tfo-apply tfo (nuc-C3* n))
3163 (tfo-apply tfo (nuc-H3* n))
3164 (tfo-apply tfo (nuc-O3* n))
3165 (tfo-apply tfo (nuc-N1 n))
3166 (tfo-apply tfo (nuc-N3 n))
3167 (tfo-apply tfo (nuc-C2 n))
3168 (tfo-apply tfo (nuc-C4 n))
3169 (tfo-apply tfo (nuc-C5 n))
3170 (tfo-apply tfo (nuc-C6 n))
3171 (tfo-apply tfo (rG-N2 n))
3172 (tfo-apply tfo (rG-N7 n))
3173 (tfo-apply tfo (rG-N9 n))
3174 (tfo-apply tfo (rG-C8 n))
3175 (tfo-apply tfo (rG-O6 n))
3176 (tfo-apply tfo (rG-H1 n))
3177 (tfo-apply tfo (rG-H21 n))
3178 (tfo-apply tfo (rG-H22 n))
3179 (tfo-apply tfo (rG-H8 n))))
3182 (nuc-dgf-base-tfo n)
3183 (nuc-P-O3*-275-tfo n)
3184 (nuc-P-O3*-180-tfo n)
3185 (nuc-P-O3*-60-tfo n)
3186 (tfo-apply tfo (nuc-P n))
3187 (tfo-apply tfo (nuc-O1P n))
3188 (tfo-apply tfo (nuc-O2P n))
3189 (tfo-apply tfo (nuc-O5* n))
3190 (tfo-apply tfo (nuc-C5* n))
3191 (tfo-apply tfo (nuc-H5* n))
3192 (tfo-apply tfo (nuc-H5** n))
3193 (tfo-apply tfo (nuc-C4* n))
3194 (tfo-apply tfo (nuc-H4* n))
3195 (tfo-apply tfo (nuc-O4* n))
3196 (tfo-apply tfo (nuc-C1* n))
3197 (tfo-apply tfo (nuc-H1* n))
3198 (tfo-apply tfo (nuc-C2* n))
3199 (tfo-apply tfo (nuc-H2** n))
3200 (tfo-apply tfo (nuc-O2* n))
3201 (tfo-apply tfo (nuc-H2* n))
3202 (tfo-apply tfo (nuc-C3* n))
3203 (tfo-apply tfo (nuc-H3* n))
3204 (tfo-apply tfo (nuc-O3* n))
3205 (tfo-apply tfo (nuc-N1 n))
3206 (tfo-apply tfo (nuc-N3 n))
3207 (tfo-apply tfo (nuc-C2 n))
3208 (tfo-apply tfo (nuc-C4 n))
3209 (tfo-apply tfo (nuc-C5 n))
3210 (tfo-apply tfo (nuc-C6 n))
3211 (tfo-apply tfo (rU-O2 n))
3212 (tfo-apply tfo (rU-O4 n))
3213 (tfo-apply tfo (rU-H3 n))
3214 (tfo-apply tfo (rU-H5 n))
3215 (tfo-apply tfo (rU-H6 n))))))
3217 ; -- SEARCH -------------------------------------------------------------------
3219 ; Sequential backtracking algorithm
3221 (define (search partial-inst domains constraint?)
3224 (let ((remaining-domains (cdr domains)))
3226 (define (try-assignments lst)
3229 (let ((var (car lst)))
3230 (if (constraint? var partial-inst)
3233 (cons var partial-inst)
3237 (try-assignments (cdr lst))))
3238 (append subsols1 subsols2))
3239 (try-assignments (cdr lst))))))
3241 (try-assignments ((car domains) partial-inst)))))
3243 ; -- DOMAINS ------------------------------------------------------------------
3245 ; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
3247 ; Secondary structure: strand A CUGCCACGUCUG
3249 ; GACGGUGCAGAC strand B
3251 ; Tertiary structure:
3253 ; 5' end of strand A C1----G12 3' end of strand B
3264 ; 5' end of strand B C1----G12 3' end of strand A
3266 ; "helix", "stacked" and "connected" describe the spatial relationship
3267 ; between two consecutive nucleotides. E.g. the nucleotides C1 and U2
3268 ; from the strand A.
3270 ; "wc" (stands for Watson-Crick and is a type of base-pairing),
3271 ; and "wc-dumas" describe the spatial relationship between
3272 ; nucleotides from two chains that are growing in opposite directions.
3273 ; E.g. the nucleotides C1 from strand A and G12 from strand B.
3278 ; "ref" a nucleotide which is already positioned,
3279 ; "nuc" the nucleotide to be placed,
3280 ; and "tfo" a transformation matrix which expresses the desired
3281 ; relationship between "ref" and "nuc",
3282 ; the function "dgf-base" computes the transformation matrix that
3283 ; places the nucleotide "nuc" in the given relationship to "ref".
3285 (define (dgf-base tfo ref nuc)
3286 (let* ((ref-nuc (var-nuc ref))
3289 (cond ((rA? ref-nuc)
3290 (tfo-align (atom-pos nuc-C1* ref)
3291 (atom-pos rA-N9 ref)
3292 (atom-pos nuc-C4 ref)))
3294 (tfo-align (atom-pos nuc-C1* ref)
3295 (atom-pos nuc-N1 ref)
3296 (atom-pos nuc-C2 ref)))
3298 (tfo-align (atom-pos nuc-C1* ref)
3299 (atom-pos rG-N9 ref)
3300 (atom-pos nuc-C4 ref)))
3302 (tfo-align (atom-pos nuc-C1* ref)
3303 (atom-pos nuc-N1 ref)
3304 (atom-pos nuc-C2 ref)))))))
3305 (tfo-combine (nuc-dgf-base-tfo nuc)
3306 (tfo-combine tfo align))))
3308 ; Placement of first nucleotide.
3310 (define (reference nuc i)
3311 (lambda (partial-inst)
3312 (list (make-var i tfo-id nuc))))
3314 ; The transformation matrix for wc is from:
3316 ; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
3317 ; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
3318 ; Struct. & Dynamics 6(6):1189-1202.
3322 -1.0000 0.0028 -0.0019
3323 0.0028 0.3468 -0.9379
3324 -0.0019 -0.9379 -0.3468
3325 -0.0080 6.0730 8.7208))
3327 (define (wc nuc i j)
3328 (lambda (partial-inst)
3329 (let* ((ref (get-var j partial-inst))
3330 (tfo (dgf-base wc-tfo ref nuc)))
3331 (list (make-var i tfo nuc)))))
3333 (define wc-Dumas-tfo
3335 -0.9737 -0.1834 0.1352
3336 -0.1779 0.2417 -0.9539
3337 0.1422 -0.9529 -0.2679
3338 0.4837 6.2649 8.0285))
3340 (define (wc-Dumas nuc i j)
3341 (lambda (partial-inst)
3342 (let* ((ref (get-var j partial-inst))
3343 (tfo (dgf-base wc-Dumas-tfo ref nuc)))
3344 (list (make-var i tfo nuc)))))
3348 0.9886 -0.0961 0.1156
3349 0.1424 0.8452 -0.5152
3350 -0.0482 0.5258 0.8492
3351 -3.8737 0.5480 3.8024))
3353 (define (helix5* nuc i j)
3354 (lambda (partial-inst)
3355 (let* ((ref (get-var j partial-inst))
3356 (tfo (dgf-base helix5*-tfo ref nuc)))
3357 (list (make-var i tfo nuc)))))
3361 0.9886 0.1424 -0.0482
3362 -0.0961 0.8452 0.5258
3363 0.1156 -0.5152 0.8492
3364 3.4426 2.0474 -3.7042))
3366 (define (helix3* nuc i j)
3367 (lambda (partial-inst)
3368 (let* ((ref (get-var j partial-inst))
3369 (tfo (dgf-base helix3*-tfo ref nuc)))
3370 (list (make-var i tfo nuc)))))
3374 0.9991 0.0164 -0.0387
3375 -0.0375 0.7616 -0.6470
3376 0.0189 0.6478 0.7615
3377 -3.3018 0.9975 2.5585))
3379 (define (G37-A38 nuc i j)
3380 (lambda (partial-inst)
3381 (let* ((ref (get-var j partial-inst))
3382 (tfo (dgf-base G37-A38-tfo ref nuc)))
3383 (make-var i tfo nuc))))
3385 (define (stacked5* nuc i j)
3386 (lambda (partial-inst)
3387 (cons ((G37-A38 nuc i j) partial-inst)
3388 ((helix5* nuc i j) partial-inst))))
3392 0.9991 -0.0375 0.0189
3393 0.0164 0.7616 0.6478
3394 -0.0387 -0.6470 0.7615
3395 3.3819 0.7718 -2.5321))
3397 (define (A38-G37 nuc i j)
3398 (lambda (partial-inst)
3399 (let* ((ref (get-var j partial-inst))
3400 (tfo (dgf-base A38-G37-tfo ref nuc)))
3401 (make-var i tfo nuc))))
3403 (define (stacked3* nuc i j)
3404 (lambda (partial-inst)
3405 (cons ((A38-G37 nuc i j) partial-inst)
3406 ((helix3* nuc i j) partial-inst))))
3408 (define (P-O3* nucs i j)
3409 (lambda (partial-inst)
3410 (let* ((ref (get-var j partial-inst))
3413 (tfo-align (atom-pos nuc-O3* ref)
3414 (atom-pos nuc-C3* ref)
3415 (atom-pos nuc-C4* ref)))))
3416 (let loop ((lst nucs) (domains '()))
3419 (let ((nuc (car lst)))
3420 (let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align))
3421 (tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align))
3422 (tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align)))
3424 (cons (make-var i tfo-60 nuc)
3425 (cons (make-var i tfo-180 nuc)
3426 (cons (make-var i tfo-275 nuc) domains)))))))))))
3428 ; -- PROBLEM STATEMENT --------------------------------------------------------
3430 ; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c
3432 (define anticodon-domains
3444 (stacked3* rA 38 39)
3445 (stacked3* rG 37 38)
3446 (stacked3* rA 36 37)
3447 (stacked3* rA 35 36)
3448 (stacked3* rG 34 35);<-. Distance
3449 (P-O3* rCs 32 31); | Constraint
3450 (P-O3* rUs 33 32);<-' 3.0 Angstroms
3453 ; Anticodon constraint
3455 (define (anticodon-constraint? v partial-inst)
3456 (if (= (var-id v) 33)
3457 (let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34
3458 (o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33
3459 (FLOAT<= (pt-dist p o3*) 3.0)) ; check distance
3463 (search '() anticodon-domains anticodon-constraint?))
3465 ; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b
3467 (define pseudoknot-domains
3477 (helix3* rU* 19 20);<-.
3478 (wc-Dumas rA 12 19); | Distance
3480 ; Helix 1 ; | 4.0 Angstroms
3481 (helix3* rC 3 19); |
3482 (wc-Dumas rG 13 3); |
3484 (wc-Dumas rG 14 2); |
3486 (wc-Dumas rG* 15 1); |
3489 (P-O3* rUs 16 15); |
3490 (P-O3* rCs 17 16); |
3491 (P-O3* rAs 18 17);<-'
3494 (helix3* rU 7 8);<-.
3495 (P-O3* rCs 4 3); | Constraint
3496 (stacked5* rU 5 4); | 4.5 Angstroms
3497 (stacked5* rC 6 5);<-'
3500 ; Pseudoknot constraint
3502 (define (pseudoknot-constraint? v partial-inst)
3505 (let ((p (atom-pos nuc-P (get-var 19 partial-inst)))
3506 (o3* (atom-pos nuc-O3* v)))
3507 (FLOAT<= (pt-dist p o3*) 4.0)))
3509 (let ((p (atom-pos nuc-P (get-var 7 partial-inst)))
3510 (o3* (atom-pos nuc-O3* v)))
3511 (FLOAT<= (pt-dist p o3*) 4.5)))
3515 (define (pseudoknot)
3516 (search '() pseudoknot-domains pseudoknot-constraint?))
3518 ; -- TESTING -----------------------------------------------------------------
3520 (define (list-of-atoms n)
3521 (append (list-of-common-atoms n)
3522 (list-of-specific-atoms n)))
3524 (define (list-of-common-atoms n)
3552 (define (list-of-specific-atoms n)
3590 (define (var-most-distant-atom v)
3592 (define (distance pos)
3593 (let ((abs-pos (tfo-apply (var-tfo v) pos)))
3594 (let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos)))
3595 (FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z))))))
3597 (maximum (map distance (list-of-atoms (var-nuc v)))))
3599 (define (sol-most-distant-atom s)
3600 (maximum (map var-most-distant-atom s)))
3602 (define (most-distant-atom sols)
3603 (maximum (map sol-most-distant-atom sols)))
3605 (define (maximum lst)
3606 (let loop ((m (car lst)) (l (cdr lst)))
3610 (loop (if (FLOAT> x m) x m) (cdr l))))))
3613 (most-distant-atom (pseudoknot)))
3615 (define (main . args)
3621 (and (number? result)
3622 (let ((x (FLOAT/ result 33.797594890762724)))
3623 (and (FLOAT> x 0.999999) (FLOAT< x 1.000001)))))))
HCoop / bpt / guile.git / blob