1;;; NUCLEIC -- 3D structure determination of a nucleic acid. 2 3; Author: Marc Feeley (feeley@iro.umontreal.ca) 4; 5; Last modified: January 27, 1996 6; 7; This program is a modified version of the program described in the paper: 8; 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 12; Computation". 13; 14; The differences between this program and the original are described in 15; the paper: 16; 17; "???" published in the "Journal of Functional Programming". 18 19; -- MATH UTILITIES ----------------------------------------------------------- 20 21(define constant-pi 3.14159265358979323846) 22(define constant-minus-pi -3.14159265358979323846) 23(define constant-pi/2 1.57079632679489661923) 24(define constant-minus-pi/2 -1.57079632679489661923) 25 26(define (math-atan2 y x) 27 (cond ((FLOAT> x 0.0) 28 (FLOATatan (FLOAT/ y x))) 29 ((FLOAT< y 0.0) 30 (if (FLOAT= x 0.0) 31 constant-minus-pi/2 32 (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi))) 33 (else 34 (if (FLOAT= x 0.0) 35 constant-pi/2 36 (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi))))) 37 38; -- POINTS ------------------------------------------------------------------- 39 40(define (make-pt x y z) 41 (FLOATvector x y z)) 42 43(define (pt-x pt) (FLOATvector-ref pt 0)) 44(define (pt-x-set! pt val) (FLOATvector-set! pt 0 val)) 45(define (pt-y pt) (FLOATvector-ref pt 1)) 46(define (pt-y-set! pt val) (FLOATvector-set! pt 1 val)) 47(define (pt-z pt) (FLOATvector-ref pt 2)) 48(define (pt-z-set! pt val) (FLOATvector-set! pt 2 val)) 49 50(define (pt-sub p1 p2) 51 (make-pt (FLOAT- (pt-x p1) (pt-x p2)) 52 (FLOAT- (pt-y p1) (pt-y p2)) 53 (FLOAT- (pt-z p1) (pt-z p2)))) 54 55(define (pt-dist p1 p2) 56 (let ((dx (FLOAT- (pt-x p1) (pt-x p2))) 57 (dy (FLOAT- (pt-y p1) (pt-y p2))) 58 (dz (FLOAT- (pt-z p1) (pt-z p2)))) 59 (FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz))))) 60 61(define (pt-phi p) 62 (let* ((x (pt-x p)) 63 (y (pt-y p)) 64 (z (pt-z p)) 65 (b (math-atan2 x z))) 66 (math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y))) 67 68(define (pt-theta p) 69 (math-atan2 (pt-x p) (pt-z p))) 70 71; -- COORDINATE TRANSFORMATIONS ----------------------------------------------- 72 73; The notation for the transformations follows "Paul, R.P. (1981) Robot 74; Manipulators. MIT Press." with the exception that our transformation 75; matrices don't have the perspective terms and are the transpose of 76; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to 77; Solid Modeling, Computer Science Press" Appendix A. 78; 79; The components of a transformation matrix are named like this: 80; 81; a b c 82; d e f 83; g h i 84; tx ty tz 85; 86; The components tx, ty, and tz are the translation vector. 87 88(define (make-tfo a b c d e f g h i tx ty tz) 89 (FLOATvector a b c d e f g h i tx ty tz)) 90 91(define (tfo-a tfo) (FLOATvector-ref tfo 0)) 92(define (tfo-a-set! tfo val) (FLOATvector-set! tfo 0 val)) 93(define (tfo-b tfo) (FLOATvector-ref tfo 1)) 94(define (tfo-b-set! tfo val) (FLOATvector-set! tfo 1 val)) 95(define (tfo-c tfo) (FLOATvector-ref tfo 2)) 96(define (tfo-c-set! tfo val) (FLOATvector-set! tfo 2 val)) 97(define (tfo-d tfo) (FLOATvector-ref tfo 3)) 98(define (tfo-d-set! tfo val) (FLOATvector-set! tfo 3 val)) 99(define (tfo-e tfo) (FLOATvector-ref tfo 4)) 100(define (tfo-e-set! tfo val) (FLOATvector-set! tfo 4 val)) 101(define (tfo-f tfo) (FLOATvector-ref tfo 5)) 102(define (tfo-f-set! tfo val) (FLOATvector-set! tfo 5 val)) 103(define (tfo-g tfo) (FLOATvector-ref tfo 6)) 104(define (tfo-g-set! tfo val) (FLOATvector-set! tfo 6 val)) 105(define (tfo-h tfo) (FLOATvector-ref tfo 7)) 106(define (tfo-h-set! tfo val) (FLOATvector-set! tfo 7 val)) 107(define (tfo-i tfo) (FLOATvector-ref tfo 8)) 108(define (tfo-i-set! tfo val) (FLOATvector-set! tfo 8 val)) 109(define (tfo-tx tfo) (FLOATvector-ref tfo 9)) 110(define (tfo-tx-set! tfo val) (FLOATvector-set! tfo 9 val)) 111(define (tfo-ty tfo) (FLOATvector-ref tfo 10)) 112(define (tfo-ty-set! tfo val) (FLOATvector-set! tfo 10 val)) 113(define (tfo-tz tfo) (FLOATvector-ref tfo 11)) 114(define (tfo-tz-set! tfo val) (FLOATvector-set! tfo 11 val)) 115 116(define tfo-id ; the identity transformation matrix 117 (FLOATvector-const 118 1.0 0.0 0.0 119 0.0 1.0 0.0 120 0.0 0.0 1.0 121 0.0 0.0 0.0)) 122 123; The function "tfo-apply" multiplies a transformation matrix, tfo, by a 124; point vector, p. The result is a new point. 125 126(define (tfo-apply tfo p) 127 (let ((x (pt-x p)) 128 (y (pt-y p)) 129 (z (pt-z p))) 130 (make-pt 131 (FLOAT+ (FLOAT* x (tfo-a tfo)) 132 (FLOAT* y (tfo-d tfo)) 133 (FLOAT* z (tfo-g tfo)) 134 (tfo-tx tfo)) 135 (FLOAT+ (FLOAT* x (tfo-b tfo)) 136 (FLOAT* y (tfo-e tfo)) 137 (FLOAT* z (tfo-h tfo)) 138 (tfo-ty tfo)) 139 (FLOAT+ (FLOAT* x (tfo-c tfo)) 140 (FLOAT* y (tfo-f tfo)) 141 (FLOAT* z (tfo-i tfo)) 142 (tfo-tz tfo))))) 143 144; The function "tfo-combine" multiplies two transformation matrices A and B. 145; The result is a new matrix which cumulates the transformations described 146; by A and B. 147 148(define (tfo-combine A B) 149 (make-tfo 150 (FLOAT+ (FLOAT* (tfo-a A) (tfo-a B)) 151 (FLOAT* (tfo-b A) (tfo-d B)) 152 (FLOAT* (tfo-c A) (tfo-g B))) 153 (FLOAT+ (FLOAT* (tfo-a A) (tfo-b B)) 154 (FLOAT* (tfo-b A) (tfo-e B)) 155 (FLOAT* (tfo-c A) (tfo-h B))) 156 (FLOAT+ (FLOAT* (tfo-a A) (tfo-c B)) 157 (FLOAT* (tfo-b A) (tfo-f B)) 158 (FLOAT* (tfo-c A) (tfo-i B))) 159 (FLOAT+ (FLOAT* (tfo-d A) (tfo-a B)) 160 (FLOAT* (tfo-e A) (tfo-d B)) 161 (FLOAT* (tfo-f A) (tfo-g B))) 162 (FLOAT+ (FLOAT* (tfo-d A) (tfo-b B)) 163 (FLOAT* (tfo-e A) (tfo-e B)) 164 (FLOAT* (tfo-f A) (tfo-h B))) 165 (FLOAT+ (FLOAT* (tfo-d A) (tfo-c B)) 166 (FLOAT* (tfo-e A) (tfo-f B)) 167 (FLOAT* (tfo-f A) (tfo-i B))) 168 (FLOAT+ (FLOAT* (tfo-g A) (tfo-a B)) 169 (FLOAT* (tfo-h A) (tfo-d B)) 170 (FLOAT* (tfo-i A) (tfo-g B))) 171 (FLOAT+ (FLOAT* (tfo-g A) (tfo-b B)) 172 (FLOAT* (tfo-h A) (tfo-e B)) 173 (FLOAT* (tfo-i A) (tfo-h B))) 174 (FLOAT+ (FLOAT* (tfo-g A) (tfo-c B)) 175 (FLOAT* (tfo-h A) (tfo-f B)) 176 (FLOAT* (tfo-i A) (tfo-i B))) 177 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B)) 178 (FLOAT* (tfo-ty A) (tfo-d B)) 179 (FLOAT* (tfo-tz A) (tfo-g B)) 180 (tfo-tx B)) 181 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B)) 182 (FLOAT* (tfo-ty A) (tfo-e B)) 183 (FLOAT* (tfo-tz A) (tfo-h B)) 184 (tfo-ty B)) 185 (FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B)) 186 (FLOAT* (tfo-ty A) (tfo-f B)) 187 (FLOAT* (tfo-tz A) (tfo-i B)) 188 (tfo-tz B)))) 189 190; The function "tfo-inv-ortho" computes the inverse of a homogeneous 191; transformation matrix. 192 193(define (tfo-inv-ortho tfo) 194 (let* ((tx (tfo-tx tfo)) 195 (ty (tfo-ty tfo)) 196 (tz (tfo-tz tfo))) 197 (make-tfo 198 (tfo-a tfo) (tfo-d tfo) (tfo-g tfo) 199 (tfo-b tfo) (tfo-e tfo) (tfo-h tfo) 200 (tfo-c tfo) (tfo-f tfo) (tfo-i tfo) 201 (FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx) 202 (FLOAT* (tfo-b tfo) ty) 203 (FLOAT* (tfo-c tfo) tz))) 204 (FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx) 205 (FLOAT* (tfo-e tfo) ty) 206 (FLOAT* (tfo-f tfo) tz))) 207 (FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx) 208 (FLOAT* (tfo-h tfo) ty) 209 (FLOAT* (tfo-i tfo) tz)))))) 210 211; Given three points p1, p2, and p3, the function "tfo-align" computes 212; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets 213; mapped to the Y axis and p3 gets mapped to the YZ plane. 214 215(define (tfo-align p1 p2 p3) 216 (let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1)) 217 (x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3)) 218 (x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1)) 219 (rotpY (pt-sub p2 p1)) 220 (Phi (pt-phi rotpY)) 221 (Theta (pt-theta rotpY)) 222 (sinP (FLOATsin Phi)) 223 (sinT (FLOATsin Theta)) 224 (cosP (FLOATcos Phi)) 225 (cosT (FLOATcos Theta)) 226 (sinPsinT (FLOAT* sinP sinT)) 227 (sinPcosT (FLOAT* sinP cosT)) 228 (cosPsinT (FLOAT* cosP sinT)) 229 (cosPcosT (FLOAT* cosP cosT)) 230 (rotpZ 231 (make-pt 232 (FLOAT- (FLOAT* cosT x31) 233 (FLOAT* sinT z31)) 234 (FLOAT+ (FLOAT* sinPsinT x31) 235 (FLOAT* cosP y31) 236 (FLOAT* sinPcosT z31)) 237 (FLOAT+ (FLOAT* cosPsinT x31) 238 (FLOAT- (FLOAT* sinP y31)) 239 (FLOAT* cosPcosT z31)))) 240 (Rho (pt-theta rotpZ)) 241 (cosR (FLOATcos Rho)) 242 (sinR (FLOATsin Rho)) 243 (x (FLOAT+ (FLOAT- (FLOAT* x1 cosT)) 244 (FLOAT* z1 sinT))) 245 (y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT)) 246 (FLOAT* y1 cosP)) 247 (FLOAT* z1 sinPcosT))) 248 (z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT)) 249 (FLOAT* y1 sinP)) 250 (FLOAT* z1 cosPcosT)))) 251 (make-tfo 252 (FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR)) 253 sinPsinT 254 (FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR)) 255 (FLOAT* sinP sinR) 256 cosP 257 (FLOAT- (FLOAT* sinP cosR)) 258 (FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR)) 259 sinPcosT 260 (FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR)) 261 (FLOAT- (FLOAT* x cosR) (FLOAT* z sinR)) 262 y 263 (FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR))))) 264 265; -- NUCLEIC ACID CONFORMATIONS DATA BASE ------------------------------------- 266 267; Numbering of atoms follows the paper: 268; 269; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) 270; (1983) Abbreviations and Symbols for the Description of 271; Conformations of Polynucleotide Chains. Eur. J. Biochem 131, 272; 9-15. 273; 274; In the atom names, we have used "*" instead of "'". 275 276; Define part common to all 4 nucleotide types. 277 278(define (nuc-dgf-base-tfo nuc) (vector-ref nuc 0)) 279(define (nuc-dgf-base-tfo-set! nuc val) (vector-set! nuc 0 val)) 280(define (nuc-P-O3*-275-tfo nuc) (vector-ref nuc 1)) 281(define (nuc-P-O3*-275-tfo-set! nuc val) (vector-set! nuc 1 val)) 282(define (nuc-P-O3*-180-tfo nuc) (vector-ref nuc 2)) 283(define (nuc-P-O3*-180-tfo-set! nuc val) (vector-set! nuc 2 val)) 284(define (nuc-P-O3*-60-tfo nuc) (vector-ref nuc 3)) 285(define (nuc-P-O3*-60-tfo-set! nuc val) (vector-set! nuc 3 val)) 286(define (nuc-P nuc) (vector-ref nuc 4)) 287(define (nuc-P-set! nuc val) (vector-set! nuc 4 val)) 288(define (nuc-O1P nuc) (vector-ref nuc 5)) 289(define (nuc-O1P-set! nuc val) (vector-set! nuc 5 val)) 290(define (nuc-O2P nuc) (vector-ref nuc 6)) 291(define (nuc-O2P-set! nuc val) (vector-set! nuc 6 val)) 292(define (nuc-O5* nuc) (vector-ref nuc 7)) 293(define (nuc-O5*-set! nuc val) (vector-set! nuc 7 val)) 294(define (nuc-C5* nuc) (vector-ref nuc 8)) 295(define (nuc-C5*-set! nuc val) (vector-set! nuc 8 val)) 296(define (nuc-H5* nuc) (vector-ref nuc 9)) 297(define (nuc-H5*-set! nuc val) (vector-set! nuc 9 val)) 298(define (nuc-H5** nuc) (vector-ref nuc 10)) 299(define (nuc-H5**-set! nuc val) (vector-set! nuc 10 val)) 300(define (nuc-C4* nuc) (vector-ref nuc 11)) 301(define (nuc-C4*-set! nuc val) (vector-set! nuc 11 val)) 302(define (nuc-H4* nuc) (vector-ref nuc 12)) 303(define (nuc-H4*-set! nuc val) (vector-set! nuc 12 val)) 304(define (nuc-O4* nuc) (vector-ref nuc 13)) 305(define (nuc-O4*-set! nuc val) (vector-set! nuc 13 val)) 306(define (nuc-C1* nuc) (vector-ref nuc 14)) 307(define (nuc-C1*-set! nuc val) (vector-set! nuc 14 val)) 308(define (nuc-H1* nuc) (vector-ref nuc 15)) 309(define (nuc-H1*-set! nuc val) (vector-set! nuc 15 val)) 310(define (nuc-C2* nuc) (vector-ref nuc 16)) 311(define (nuc-C2*-set! nuc val) (vector-set! nuc 16 val)) 312(define (nuc-H2** nuc) (vector-ref nuc 17)) 313(define (nuc-H2**-set! nuc val) (vector-set! nuc 17 val)) 314(define (nuc-O2* nuc) (vector-ref nuc 18)) 315(define (nuc-O2*-set! nuc val) (vector-set! nuc 18 val)) 316(define (nuc-H2* nuc) (vector-ref nuc 19)) 317(define (nuc-H2*-set! nuc val) (vector-set! nuc 19 val)) 318(define (nuc-C3* nuc) (vector-ref nuc 20)) 319(define (nuc-C3*-set! nuc val) (vector-set! nuc 20 val)) 320(define (nuc-H3* nuc) (vector-ref nuc 21)) 321(define (nuc-H3*-set! nuc val) (vector-set! nuc 21 val)) 322(define (nuc-O3* nuc) (vector-ref nuc 22)) 323(define (nuc-O3*-set! nuc val) (vector-set! nuc 22 val)) 324(define (nuc-N1 nuc) (vector-ref nuc 23)) 325(define (nuc-N1-set! nuc val) (vector-set! nuc 23 val)) 326(define (nuc-N3 nuc) (vector-ref nuc 24)) 327(define (nuc-N3-set! nuc val) (vector-set! nuc 24 val)) 328(define (nuc-C2 nuc) (vector-ref nuc 25)) 329(define (nuc-C2-set! nuc val) (vector-set! nuc 25 val)) 330(define (nuc-C4 nuc) (vector-ref nuc 26)) 331(define (nuc-C4-set! nuc val) (vector-set! nuc 26 val)) 332(define (nuc-C5 nuc) (vector-ref nuc 27)) 333(define (nuc-C5-set! nuc val) (vector-set! nuc 27 val)) 334(define (nuc-C6 nuc) (vector-ref nuc 28)) 335(define (nuc-C6-set! nuc val) (vector-set! nuc 28 val)) 336 337; Define remaining atoms for each nucleotide type. 338 339(define (make-rA dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 340 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 341 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 342 N6 N7 N9 C8 H2 H61 H62 H8) 343 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 344 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 345 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 346 'rA N6 N7 N9 C8 H2 H61 H62 H8)) 347 348(define (rA? nuc) (eq? (vector-ref nuc 29) 'rA)) 349 350(define (rA-N6 nuc) (vector-ref nuc 30)) 351(define (rA-N6-set! nuc val) (vector-set! nuc 30 val)) 352(define (rA-N7 nuc) (vector-ref nuc 31)) 353(define (rA-N7-set! nuc val) (vector-set! nuc 31 val)) 354(define (rA-N9 nuc) (vector-ref nuc 32)) 355(define (rA-N9-set! nuc val) (vector-set! nuc 32 val)) 356(define (rA-C8 nuc) (vector-ref nuc 33)) 357(define (rA-C8-set! nuc val) (vector-set! nuc 33 val)) 358(define (rA-H2 nuc) (vector-ref nuc 34)) 359(define (rA-H2-set! nuc val) (vector-set! nuc 34 val)) 360(define (rA-H61 nuc) (vector-ref nuc 35)) 361(define (rA-H61-set! nuc val) (vector-set! nuc 35 val)) 362(define (rA-H62 nuc) (vector-ref nuc 36)) 363(define (rA-H62-set! nuc val) (vector-set! nuc 36 val)) 364(define (rA-H8 nuc) (vector-ref nuc 37)) 365(define (rA-H8-set! nuc val) (vector-set! nuc 37 val)) 366 367(define (make-rC dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 368 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 369 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 370 N4 O2 H41 H42 H5 H6) 371 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 372 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 373 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 374 'rC N4 O2 H41 H42 H5 H6)) 375 376(define (rC? nuc) (eq? (vector-ref nuc 29) 'rC)) 377 378(define (rC-N4 nuc) (vector-ref nuc 30)) 379(define (rC-N4-set! nuc val) (vector-set! nuc 30 val)) 380(define (rC-O2 nuc) (vector-ref nuc 31)) 381(define (rC-O2-set! nuc val) (vector-set! nuc 31 val)) 382(define (rC-H41 nuc) (vector-ref nuc 32)) 383(define (rC-H41-set! nuc val) (vector-set! nuc 32 val)) 384(define (rC-H42 nuc) (vector-ref nuc 33)) 385(define (rC-H42-set! nuc val) (vector-set! nuc 33 val)) 386(define (rC-H5 nuc) (vector-ref nuc 34)) 387(define (rC-H5-set! nuc val) (vector-set! nuc 34 val)) 388(define (rC-H6 nuc) (vector-ref nuc 35)) 389(define (rC-H6-set! nuc val) (vector-set! nuc 35 val)) 390 391(define (make-rG dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 392 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 393 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 394 N2 N7 N9 C8 O6 H1 H21 H22 H8) 395 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 396 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 397 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 398 'rG N2 N7 N9 C8 O6 H1 H21 H22 H8)) 399 400(define (rG? nuc) (eq? (vector-ref nuc 29) 'rG)) 401 402(define (rG-N2 nuc) (vector-ref nuc 30)) 403(define (rG-N2-set! nuc val) (vector-set! nuc 30 val)) 404(define (rG-N7 nuc) (vector-ref nuc 31)) 405(define (rG-N7-set! nuc val) (vector-set! nuc 31 val)) 406(define (rG-N9 nuc) (vector-ref nuc 32)) 407(define (rG-N9-set! nuc val) (vector-set! nuc 32 val)) 408(define (rG-C8 nuc) (vector-ref nuc 33)) 409(define (rG-C8-set! nuc val) (vector-set! nuc 33 val)) 410(define (rG-O6 nuc) (vector-ref nuc 34)) 411(define (rG-O6-set! nuc val) (vector-set! nuc 34 val)) 412(define (rG-H1 nuc) (vector-ref nuc 35)) 413(define (rG-H1-set! nuc val) (vector-set! nuc 35 val)) 414(define (rG-H21 nuc) (vector-ref nuc 36)) 415(define (rG-H21-set! nuc val) (vector-set! nuc 36 val)) 416(define (rG-H22 nuc) (vector-ref nuc 37)) 417(define (rG-H22-set! nuc val) (vector-set! nuc 37 val)) 418(define (rG-H8 nuc) (vector-ref nuc 38)) 419(define (rG-H8-set! nuc val) (vector-set! nuc 38 val)) 420 421(define (make-rU dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 422 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 423 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 424 O2 O4 H3 H5 H6) 425 (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo 426 P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* 427 H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 428 'rU O2 O4 H3 H5 H6)) 429 430(define (rU? nuc) (eq? (vector-ref nuc 29) 'rU)) 431 432(define (rU-O2 nuc) (vector-ref nuc 30)) 433(define (rU-O2-set! nuc val) (vector-set! nuc 30 val)) 434(define (rU-O4 nuc) (vector-ref nuc 31)) 435(define (rU-O4-set! nuc val) (vector-set! nuc 31 val)) 436(define (rU-H3 nuc) (vector-ref nuc 32)) 437(define (rU-H3-set! nuc val) (vector-set! nuc 32 val)) 438(define (rU-H5 nuc) (vector-ref nuc 33)) 439(define (rU-H5-set! nuc val) (vector-set! nuc 33 val)) 440(define (rU-H6 nuc) (vector-ref nuc 34)) 441(define (rU-H6-set! nuc val) (vector-set! nuc 34 val)) 442 443; Database of nucleotide conformations: 444 445(define rA 446 (nuc-const 447 #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo 448 0.2679 -0.5509 -0.7904 449 0.9634 0.1517 0.2209 450 0.0073 8.4030 0.6232) 451 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 452 -0.0433 -0.4257 0.9038 453 -0.5788 0.7480 0.3246 454 1.5227 6.9114 -7.0765) 455 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 456 0.4552 0.6637 0.5935 457 -0.8042 0.0203 0.5941 458 -6.9472 -4.1186 -5.9108) 459 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 460 -0.8247 0.5587 -0.0878 461 0.0426 0.2162 0.9754 462 6.2694 -7.0540 3.3316) 463 #( 2.8930 8.5380 -3.3280) ; P 464 #( 1.6980 7.6960 -3.5570) ; O1P 465 #( 3.2260 9.5010 -4.4020) ; O2P 466 #( 4.1590 7.6040 -3.0340) ; O5* 467 #( 5.4550 8.2120 -2.8810) ; C5* 468 #( 5.4546 8.8508 -1.9978) ; H5* 469 #( 5.7588 8.6625 -3.8259) ; H5** 470 #( 6.4970 7.1480 -2.5980) ; C4* 471 #( 7.4896 7.5919 -2.5214) ; H4* 472 #( 6.1630 6.4860 -1.3440) ; O4* 473 #( 6.5400 5.1200 -1.4190) ; C1* 474 #( 7.2763 4.9681 -0.6297) ; H1* 475 #( 7.1940 4.8830 -2.7770) ; C2* 476 #( 6.8667 3.9183 -3.1647) ; H2** 477 #( 8.5860 5.0910 -2.6140) ; O2* 478 #( 8.9510 4.7626 -1.7890) ; H2* 479 #( 6.5720 6.0040 -3.6090) ; C3* 480 #( 5.5636 5.7066 -3.8966) ; H3* 481 #( 7.3801 6.3562 -4.7350) ; O3* 482 #( 4.7150 0.4910 -0.1360) ; N1 483 #( 6.3490 2.1730 -0.6020) ; N3 484 #( 5.9530 0.9650 -0.2670) ; C2 485 #( 5.2900 2.9790 -0.8260) ; C4 486 #( 3.9720 2.6390 -0.7330) ; C5 487 #( 3.6770 1.3160 -0.3660) ; C6 488 rA 489 #( 2.4280 0.8450 -0.2360) ; N6 490 #( 3.1660 3.7290 -1.0360) ; N7 491 #( 5.3170 4.2990 -1.1930) ; N9 492 #( 4.0100 4.6780 -1.2990) ; C8 493 #( 6.6890 0.1903 -0.0518) ; H2 494 #( 1.6470 1.4460 -0.4040) ; H61 495 #( 2.2780 -0.1080 -0.0280) ; H62 496 #( 3.4421 5.5744 -1.5482) ; H8 497 )) 498 499(define rA01 500 (nuc-const 501 #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo 502 0.2617 -0.5567 -0.7884 503 0.9651 0.1473 0.2164 504 0.0359 8.3929 0.5532) 505 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 506 -0.0433 -0.4257 0.9038 507 -0.5788 0.7480 0.3246 508 1.5227 6.9114 -7.0765) 509 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 510 0.4552 0.6637 0.5935 511 -0.8042 0.0203 0.5941 512 -6.9472 -4.1186 -5.9108) 513 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 514 -0.8247 0.5587 -0.0878 515 0.0426 0.2162 0.9754 516 6.2694 -7.0540 3.3316) 517 #( 2.8930 8.5380 -3.3280) ; P 518 #( 1.6980 7.6960 -3.5570) ; O1P 519 #( 3.2260 9.5010 -4.4020) ; O2P 520 #( 4.1590 7.6040 -3.0340) ; O5* 521 #( 5.4352 8.2183 -2.7757) ; C5* 522 #( 5.3830 8.7883 -1.8481) ; H5* 523 #( 5.7729 8.7436 -3.6691) ; H5** 524 #( 6.4830 7.1518 -2.5252) ; C4* 525 #( 7.4749 7.5972 -2.4482) ; H4* 526 #( 6.1626 6.4620 -1.2827) ; O4* 527 #( 6.5431 5.0992 -1.3905) ; C1* 528 #( 7.2871 4.9328 -0.6114) ; H1* 529 #( 7.1852 4.8935 -2.7592) ; C2* 530 #( 6.8573 3.9363 -3.1645) ; H2** 531 #( 8.5780 5.1025 -2.6046) ; O2* 532 #( 8.9516 4.7577 -1.7902) ; H2* 533 #( 6.5522 6.0300 -3.5612) ; C3* 534 #( 5.5420 5.7356 -3.8459) ; H3* 535 #( 7.3487 6.4089 -4.6867) ; O3* 536 #( 4.7442 0.4514 -0.1390) ; N1 537 #( 6.3687 2.1459 -0.5926) ; N3 538 #( 5.9795 0.9335 -0.2657) ; C2 539 #( 5.3052 2.9471 -0.8125) ; C4 540 #( 3.9891 2.5987 -0.7230) ; C5 541 #( 3.7016 1.2717 -0.3647) ; C6 542 rA 543 #( 2.4553 0.7925 -0.2390) ; N6 544 #( 3.1770 3.6859 -1.0198) ; N7 545 #( 5.3247 4.2695 -1.1710) ; N9 546 #( 4.0156 4.6415 -1.2759) ; C8 547 #( 6.7198 0.1618 -0.0547) ; H2 548 #( 1.6709 1.3900 -0.4039) ; H61 549 #( 2.3107 -0.1627 -0.0373) ; H62 550 #( 3.4426 5.5361 -1.5199) ; H8 551 )) 552 553(define rA02 554 (nuc-const 555 #( 0.5566 0.0449 0.8296 ; dgf-base-tfo 556 0.5125 0.7673 -0.3854 557 -0.6538 0.6397 0.4041 558 -9.1161 -3.7679 -2.9968) 559 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 560 -0.0433 -0.4257 0.9038 561 -0.5788 0.7480 0.3246 562 1.5227 6.9114 -7.0765) 563 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 564 0.4552 0.6637 0.5935 565 -0.8042 0.0203 0.5941 566 -6.9472 -4.1186 -5.9108) 567 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 568 -0.8247 0.5587 -0.0878 569 0.0426 0.2162 0.9754 570 6.2694 -7.0540 3.3316) 571 #( 2.8930 8.5380 -3.3280) ; P 572 #( 1.6980 7.6960 -3.5570) ; O1P 573 #( 3.2260 9.5010 -4.4020) ; O2P 574 #( 4.1590 7.6040 -3.0340) ; O5* 575 #( 4.5778 6.6594 -4.0364) ; C5* 576 #( 4.9220 7.1963 -4.9204) ; H5* 577 #( 3.7996 5.9091 -4.1764) ; H5** 578 #( 5.7873 5.8869 -3.5482) ; C4* 579 #( 6.0405 5.0875 -4.2446) ; H4* 580 #( 6.9135 6.8036 -3.4310) ; O4* 581 #( 7.7293 6.4084 -2.3392) ; C1* 582 #( 8.7078 6.1815 -2.7624) ; H1* 583 #( 7.1305 5.1418 -1.7347) ; C2* 584 #( 7.2040 5.1982 -0.6486) ; H2** 585 #( 7.7417 4.0392 -2.3813) ; O2* 586 #( 8.6785 4.1443 -2.5630) ; H2* 587 #( 5.6666 5.2728 -2.1536) ; C3* 588 #( 5.1747 5.9805 -1.4863) ; H3* 589 #( 4.9997 4.0086 -2.1973) ; O3* 590 #( 10.3245 8.5459 1.5467) ; N1 591 #( 9.8051 6.9432 -0.1497) ; N3 592 #( 10.5175 7.4328 0.8408) ; C2 593 #( 8.7523 7.7422 -0.4228) ; C4 594 #( 8.4257 8.9060 0.2099) ; C5 595 #( 9.2665 9.3242 1.2540) ; C6 596 rA 597 #( 9.0664 10.4462 1.9610) ; N6 598 #( 7.2750 9.4537 -0.3428) ; N7 599 #( 7.7962 7.5519 -1.3859) ; N9 600 #( 6.9479 8.6157 -1.2771) ; C8 601 #( 11.4063 6.9047 1.1859) ; H2 602 #( 8.2845 11.0341 1.7552) ; H61 603 #( 9.6584 10.6647 2.7198) ; H62 604 #( 6.0430 8.9853 -1.7594) ; H8 605 )) 606 607(define rA03 608 (nuc-const 609 #( -0.5021 0.0731 0.8617 ; dgf-base-tfo 610 -0.8112 0.3054 -0.4986 611 -0.2996 -0.9494 -0.0940 612 6.4273 -5.1944 -3.7807) 613 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 614 -0.0433 -0.4257 0.9038 615 -0.5788 0.7480 0.3246 616 1.5227 6.9114 -7.0765) 617 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 618 0.4552 0.6637 0.5935 619 -0.8042 0.0203 0.5941 620 -6.9472 -4.1186 -5.9108) 621 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 622 -0.8247 0.5587 -0.0878 623 0.0426 0.2162 0.9754 624 6.2694 -7.0540 3.3316) 625 #( 2.8930 8.5380 -3.3280) ; P 626 #( 1.6980 7.6960 -3.5570) ; O1P 627 #( 3.2260 9.5010 -4.4020) ; O2P 628 #( 4.1590 7.6040 -3.0340) ; O5* 629 #( 4.1214 6.7116 -1.9049) ; C5* 630 #( 3.3465 5.9610 -2.0607) ; H5* 631 #( 4.0789 7.2928 -0.9837) ; H5** 632 #( 5.4170 5.9293 -1.8186) ; C4* 633 #( 5.4506 5.3400 -0.9023) ; H4* 634 #( 5.5067 5.0417 -2.9703) ; O4* 635 #( 6.8650 4.9152 -3.3612) ; C1* 636 #( 7.1090 3.8577 -3.2603) ; H1* 637 #( 7.7152 5.7282 -2.3894) ; C2* 638 #( 8.5029 6.2356 -2.9463) ; H2** 639 #( 8.1036 4.8568 -1.3419) ; O2* 640 #( 8.3270 3.9651 -1.6184) ; H2* 641 #( 6.7003 6.7565 -1.8911) ; C3* 642 #( 6.5898 7.5329 -2.6482) ; H3* 643 #( 7.0505 7.2878 -0.6105) ; O3* 644 #( 9.6740 4.7656 -7.6614) ; N1 645 #( 9.0739 4.3013 -5.3941) ; N3 646 #( 9.8416 4.2192 -6.4581) ; C2 647 #( 7.9885 5.0632 -5.6446) ; C4 648 #( 7.6822 5.6856 -6.8194) ; C5 649 #( 8.5831 5.5215 -7.8840) ; C6 650 rA 651 #( 8.4084 6.0747 -9.0933) ; N6 652 #( 6.4857 6.3816 -6.7035) ; N7 653 #( 6.9740 5.3703 -4.7760) ; N9 654 #( 6.1133 6.1613 -5.4808) ; C8 655 #( 10.7627 3.6375 -6.4220) ; H2 656 #( 7.6031 6.6390 -9.2733) ; H61 657 #( 9.1004 5.9708 -9.7893) ; H62 658 #( 5.1705 6.6830 -5.3167) ; H8 659 )) 660 661(define rA04 662 (nuc-const 663 #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo 664 0.8304 -0.5567 -0.0237 665 0.1267 0.1473 0.9809 666 -0.5075 8.3929 0.2229) 667 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 668 -0.0433 -0.4257 0.9038 669 -0.5788 0.7480 0.3246 670 1.5227 6.9114 -7.0765) 671 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 672 0.4552 0.6637 0.5935 673 -0.8042 0.0203 0.5941 674 -6.9472 -4.1186 -5.9108) 675 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 676 -0.8247 0.5587 -0.0878 677 0.0426 0.2162 0.9754 678 6.2694 -7.0540 3.3316) 679 #( 2.8930 8.5380 -3.3280) ; P 680 #( 1.6980 7.6960 -3.5570) ; O1P 681 #( 3.2260 9.5010 -4.4020) ; O2P 682 #( 4.1590 7.6040 -3.0340) ; O5* 683 #( 5.4352 8.2183 -2.7757) ; C5* 684 #( 5.3830 8.7883 -1.8481) ; H5* 685 #( 5.7729 8.7436 -3.6691) ; H5** 686 #( 6.4830 7.1518 -2.5252) ; C4* 687 #( 7.4749 7.5972 -2.4482) ; H4* 688 #( 6.1626 6.4620 -1.2827) ; O4* 689 #( 6.5431 5.0992 -1.3905) ; C1* 690 #( 7.2871 4.9328 -0.6114) ; H1* 691 #( 7.1852 4.8935 -2.7592) ; C2* 692 #( 6.8573 3.9363 -3.1645) ; H2** 693 #( 8.5780 5.1025 -2.6046) ; O2* 694 #( 8.9516 4.7577 -1.7902) ; H2* 695 #( 6.5522 6.0300 -3.5612) ; C3* 696 #( 5.5420 5.7356 -3.8459) ; H3* 697 #( 7.3487 6.4089 -4.6867) ; O3* 698 #( 3.6343 2.6680 2.0783) ; N1 699 #( 5.4505 3.9805 1.2446) ; N3 700 #( 4.7540 3.3816 2.1851) ; C2 701 #( 4.8805 3.7951 0.0354) ; C4 702 #( 3.7416 3.0925 -0.2305) ; C5 703 #( 3.0873 2.4980 0.8606) ; C6 704 rA 705 #( 1.9600 1.7805 0.7462) ; N6 706 #( 3.4605 3.1184 -1.5906) ; N7 707 #( 5.3247 4.2695 -1.1710) ; N9 708 #( 4.4244 3.8244 -2.0953) ; C8 709 #( 5.0814 3.4352 3.2234) ; H2 710 #( 1.5423 1.6454 -0.1520) ; H61 711 #( 1.5716 1.3398 1.5392) ; H62 712 #( 4.2675 3.8876 -3.1721) ; H8 713 )) 714 715(define rA05 716 (nuc-const 717 #( -0.5891 0.0449 0.8068 ; dgf-base-tfo 718 0.5375 0.7673 0.3498 719 -0.6034 0.6397 -0.4762 720 -0.3019 -3.7679 -9.5913) 721 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 722 -0.0433 -0.4257 0.9038 723 -0.5788 0.7480 0.3246 724 1.5227 6.9114 -7.0765) 725 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 726 0.4552 0.6637 0.5935 727 -0.8042 0.0203 0.5941 728 -6.9472 -4.1186 -5.9108) 729 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 730 -0.8247 0.5587 -0.0878 731 0.0426 0.2162 0.9754 732 6.2694 -7.0540 3.3316) 733 #( 2.8930 8.5380 -3.3280) ; P 734 #( 1.6980 7.6960 -3.5570) ; O1P 735 #( 3.2260 9.5010 -4.4020) ; O2P 736 #( 4.1590 7.6040 -3.0340) ; O5* 737 #( 4.5778 6.6594 -4.0364) ; C5* 738 #( 4.9220 7.1963 -4.9204) ; H5* 739 #( 3.7996 5.9091 -4.1764) ; H5** 740 #( 5.7873 5.8869 -3.5482) ; C4* 741 #( 6.0405 5.0875 -4.2446) ; H4* 742 #( 6.9135 6.8036 -3.4310) ; O4* 743 #( 7.7293 6.4084 -2.3392) ; C1* 744 #( 8.7078 6.1815 -2.7624) ; H1* 745 #( 7.1305 5.1418 -1.7347) ; C2* 746 #( 7.2040 5.1982 -0.6486) ; H2** 747 #( 7.7417 4.0392 -2.3813) ; O2* 748 #( 8.6785 4.1443 -2.5630) ; H2* 749 #( 5.6666 5.2728 -2.1536) ; C3* 750 #( 5.1747 5.9805 -1.4863) ; H3* 751 #( 4.9997 4.0086 -2.1973) ; O3* 752 #( 10.2594 10.6774 -1.0056) ; N1 753 #( 9.7528 8.7080 -2.2631) ; N3 754 #( 10.4471 9.7876 -1.9791) ; C2 755 #( 8.7271 8.5575 -1.3991) ; C4 756 #( 8.4100 9.3803 -0.3580) ; C5 757 #( 9.2294 10.5030 -0.1574) ; C6 758 rA 759 #( 9.0349 11.3951 0.8250) ; N6 760 #( 7.2891 8.9068 0.3121) ; N7 761 #( 7.7962 7.5519 -1.3859) ; N9 762 #( 6.9702 7.8292 -0.3353) ; C8 763 #( 11.3132 10.0537 -2.5851) ; H2 764 #( 8.2741 11.2784 1.4629) ; H61 765 #( 9.6733 12.1368 0.9529) ; H62 766 #( 6.0888 7.3990 0.1403) ; H8 767 )) 768 769(define rA06 770 (nuc-const 771 #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo 772 0.1912 0.3054 -0.9328 773 -0.0141 -0.9494 -0.3137 774 5.7506 -5.1944 4.7470) 775 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 776 -0.0433 -0.4257 0.9038 777 -0.5788 0.7480 0.3246 778 1.5227 6.9114 -7.0765) 779 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 780 0.4552 0.6637 0.5935 781 -0.8042 0.0203 0.5941 782 -6.9472 -4.1186 -5.9108) 783 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 784 -0.8247 0.5587 -0.0878 785 0.0426 0.2162 0.9754 786 6.2694 -7.0540 3.3316) 787 #( 2.8930 8.5380 -3.3280) ; P 788 #( 1.6980 7.6960 -3.5570) ; O1P 789 #( 3.2260 9.5010 -4.4020) ; O2P 790 #( 4.1590 7.6040 -3.0340) ; O5* 791 #( 4.1214 6.7116 -1.9049) ; C5* 792 #( 3.3465 5.9610 -2.0607) ; H5* 793 #( 4.0789 7.2928 -0.9837) ; H5** 794 #( 5.4170 5.9293 -1.8186) ; C4* 795 #( 5.4506 5.3400 -0.9023) ; H4* 796 #( 5.5067 5.0417 -2.9703) ; O4* 797 #( 6.8650 4.9152 -3.3612) ; C1* 798 #( 7.1090 3.8577 -3.2603) ; H1* 799 #( 7.7152 5.7282 -2.3894) ; C2* 800 #( 8.5029 6.2356 -2.9463) ; H2** 801 #( 8.1036 4.8568 -1.3419) ; O2* 802 #( 8.3270 3.9651 -1.6184) ; H2* 803 #( 6.7003 6.7565 -1.8911) ; C3* 804 #( 6.5898 7.5329 -2.6482) ; H3* 805 #( 7.0505 7.2878 -0.6105) ; O3* 806 #( 6.6624 3.5061 -8.2986) ; N1 807 #( 6.5810 3.2570 -5.9221) ; N3 808 #( 6.5151 2.8263 -7.1625) ; C2 809 #( 6.8364 4.5817 -5.8882) ; C4 810 #( 7.0116 5.4064 -6.9609) ; C5 811 #( 6.9173 4.8260 -8.2361) ; C6 812 rA 813 #( 7.0668 5.5163 -9.3763) ; N6 814 #( 7.2573 6.7070 -6.5394) ; N7 815 #( 6.9740 5.3703 -4.7760) ; N9 816 #( 7.2238 6.6275 -5.2453) ; C8 817 #( 6.3146 1.7741 -7.3641) ; H2 818 #( 7.2568 6.4972 -9.3456) ; H61 819 #( 7.0437 5.0478 -10.2446) ; H62 820 #( 7.4108 7.6227 -4.8418) ; H8 821 )) 822 823(define rA07 824 (nuc-const 825 #( 0.2379 0.1310 -0.9624 ; dgf-base-tfo 826 -0.5876 -0.7696 -0.2499 827 -0.7734 0.6249 -0.1061 828 30.9870 -26.9344 42.6416) 829 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo 830 0.2952 -0.9481 -0.1180 831 0.5882 0.2777 -0.7595 832 -58.8919 -11.3095 6.0866) 833 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo 834 0.9731 -0.0359 -0.2275 835 -0.2290 -0.2532 -0.9399 836 3.5401 -29.7913 52.2796) 837 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo 838 -0.1183 0.1805 -0.9764 839 0.4380 -0.8730 -0.2145 840 19.9023 54.8054 15.2799) 841 #( 41.8210 8.3880 43.5890) ; P 842 #( 42.5400 8.0450 44.8330) ; O1P 843 #( 42.2470 9.6920 42.9910) ; O2P 844 #( 40.2550 8.2030 43.7340) ; O5* 845 #( 39.3505 8.4697 42.6565) ; C5* 846 #( 39.1377 7.5433 42.1230) ; H5* 847 #( 39.7203 9.3119 42.0717) ; H5** 848 #( 38.0405 8.9195 43.2869) ; C4* 849 #( 37.3687 9.3036 42.5193) ; H4* 850 #( 37.4319 7.8146 43.9387) ; O4* 851 #( 37.1959 8.1354 45.3237) ; C1* 852 #( 36.1788 8.5202 45.3970) ; H1* 853 #( 38.1721 9.2328 45.6504) ; C2* 854 #( 39.1555 8.7939 45.8188) ; H2** 855 #( 37.7862 10.0617 46.7013) ; O2* 856 #( 37.3087 9.6229 47.4092) ; H2* 857 #( 38.1844 10.0268 44.3367) ; C3* 858 #( 39.1578 10.5054 44.2289) ; H3* 859 #( 37.0547 10.9127 44.3441) ; O3* 860 #( 34.8811 4.2072 47.5784) ; N1 861 #( 35.1084 6.1336 46.1818) ; N3 862 #( 34.4108 5.1360 46.7207) ; C2 863 #( 36.3908 6.1224 46.6053) ; C4 864 #( 36.9819 5.2334 47.4697) ; C5 865 #( 36.1786 4.1985 48.0035) ; C6 866 rA 867 #( 36.6103 3.2749 48.8452) ; N6 868 #( 38.3236 5.5522 47.6595) ; N7 869 #( 37.3887 7.0024 46.2437) ; N9 870 #( 38.5055 6.6096 46.9057) ; C8 871 #( 33.3553 5.0152 46.4771) ; H2 872 #( 37.5730 3.2804 49.1507) ; H61 873 #( 35.9775 2.5638 49.1828) ; H62 874 #( 39.5461 6.9184 47.0041) ; H8 875 )) 876 877(define rA08 878 (nuc-const 879 #( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo 880 0.9789 -0.1638 0.1220 881 -0.1731 -0.9824 0.0698 882 -2.9039 47.2655 33.0094) 883 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo 884 0.2952 -0.9481 -0.1180 885 0.5882 0.2777 -0.7595 886 -58.8919 -11.3095 6.0866) 887 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo 888 0.9731 -0.0359 -0.2275 889 -0.2290 -0.2532 -0.9399 890 3.5401 -29.7913 52.2796) 891 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo 892 -0.1183 0.1805 -0.9764 893 0.4380 -0.8730 -0.2145 894 19.9023 54.8054 15.2799) 895 #( 41.8210 8.3880 43.5890) ; P 896 #( 42.5400 8.0450 44.8330) ; O1P 897 #( 42.2470 9.6920 42.9910) ; O2P 898 #( 40.2550 8.2030 43.7340) ; O5* 899 #( 39.4850 8.9301 44.6977) ; C5* 900 #( 39.0638 9.8199 44.2296) ; H5* 901 #( 40.0757 9.0713 45.6029) ; H5** 902 #( 38.3102 8.0414 45.0789) ; C4* 903 #( 37.7842 8.4637 45.9351) ; H4* 904 #( 37.4200 7.9453 43.9769) ; O4* 905 #( 37.2249 6.5609 43.6273) ; C1* 906 #( 36.3360 6.2168 44.1561) ; H1* 907 #( 38.4347 5.8414 44.1590) ; C2* 908 #( 39.2688 5.9974 43.4749) ; H2** 909 #( 38.2344 4.4907 44.4348) ; O2* 910 #( 37.6374 4.0386 43.8341) ; H2* 911 #( 38.6926 6.6079 45.4637) ; C3* 912 #( 39.7585 6.5640 45.6877) ; H3* 913 #( 37.8238 6.0705 46.4723) ; O3* 914 #( 33.9162 6.2598 39.7758) ; N1 915 #( 34.6709 6.5759 42.0215) ; N3 916 #( 33.7257 6.5186 41.0858) ; C2 917 #( 35.8935 6.3324 41.5018) ; C4 918 #( 36.2105 6.0601 40.1932) ; C5 919 #( 35.1538 6.0151 39.2537) ; C6 920 rA 921 #( 35.3088 5.7642 37.9649) ; N6 922 #( 37.5818 5.8677 40.0507) ; N7 923 #( 37.0932 6.3197 42.1810) ; N9 924 #( 38.0509 6.0354 41.2635) ; C8 925 #( 32.6830 6.6898 41.3532) ; H2 926 #( 36.2305 5.5855 37.5925) ; H61 927 #( 34.5056 5.7512 37.3528) ; H62 928 #( 39.1318 5.8993 41.2285) ; H8 929 )) 930 931(define rA09 932 (nuc-const 933 #( 0.8467 0.4166 -0.3311 ; dgf-base-tfo 934 -0.3962 0.9089 0.1303 935 0.3552 0.0209 0.9346 936 -42.7319 -26.6223 -29.8163) 937 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo 938 0.2952 -0.9481 -0.1180 939 0.5882 0.2777 -0.7595 940 -58.8919 -11.3095 6.0866) 941 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo 942 0.9731 -0.0359 -0.2275 943 -0.2290 -0.2532 -0.9399 944 3.5401 -29.7913 52.2796) 945 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo 946 -0.1183 0.1805 -0.9764 947 0.4380 -0.8730 -0.2145 948 19.9023 54.8054 15.2799) 949 #( 41.8210 8.3880 43.5890) ; P 950 #( 42.5400 8.0450 44.8330) ; O1P 951 #( 42.2470 9.6920 42.9910) ; O2P 952 #( 40.2550 8.2030 43.7340) ; O5* 953 #( 39.3505 8.4697 42.6565) ; C5* 954 #( 39.1377 7.5433 42.1230) ; H5* 955 #( 39.7203 9.3119 42.0717) ; H5** 956 #( 38.0405 8.9195 43.2869) ; C4* 957 #( 37.6479 8.1347 43.9335) ; H4* 958 #( 38.2691 10.0933 44.0524) ; O4* 959 #( 37.3999 11.1488 43.5973) ; C1* 960 #( 36.5061 11.1221 44.2206) ; H1* 961 #( 37.0364 10.7838 42.1836) ; C2* 962 #( 37.8636 11.0489 41.5252) ; H2** 963 #( 35.8275 11.3133 41.7379) ; O2* 964 #( 35.6214 12.1896 42.0714) ; H2* 965 #( 36.9316 9.2556 42.2837) ; C3* 966 #( 37.1778 8.8260 41.3127) ; H3* 967 #( 35.6285 8.9334 42.7926) ; O3* 968 #( 38.1482 15.2833 46.4641) ; N1 969 #( 37.3641 13.0968 45.9007) ; N3 970 #( 37.5032 14.1288 46.7300) ; C2 971 #( 37.9570 13.3377 44.7113) ; C4 972 #( 38.6397 14.4660 44.3267) ; C5 973 #( 38.7473 15.5229 45.2609) ; C6 974 rA 975 #( 39.3720 16.6649 45.0297) ; N6 976 #( 39.1079 14.3351 43.0223) ; N7 977 #( 38.0132 12.4868 43.6280) ; N9 978 #( 38.7058 13.1402 42.6620) ; C8 979 #( 37.0731 14.0857 47.7306) ; H2 980 #( 39.8113 16.8281 44.1350) ; H61 981 #( 39.4100 17.3741 45.7478) ; H62 982 #( 39.0412 12.9660 41.6397) ; H8 983 )) 984 985(define rA10 986 (nuc-const 987 #( 0.7063 0.6317 -0.3196 ; dgf-base-tfo 988 -0.0403 -0.4149 -0.9090 989 -0.7068 0.6549 -0.2676 990 6.4402 -52.1496 30.8246) 991 #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo 992 0.2952 -0.9481 -0.1180 993 0.5882 0.2777 -0.7595 994 -58.8919 -11.3095 6.0866) 995 #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo 996 0.9731 -0.0359 -0.2275 997 -0.2290 -0.2532 -0.9399 998 3.5401 -29.7913 52.2796) 999 #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo 1000 -0.1183 0.1805 -0.9764 1001 0.4380 -0.8730 -0.2145 1002 19.9023 54.8054 15.2799) 1003 #( 41.8210 8.3880 43.5890) ; P 1004 #( 42.5400 8.0450 44.8330) ; O1P 1005 #( 42.2470 9.6920 42.9910) ; O2P 1006 #( 40.2550 8.2030 43.7340) ; O5* 1007 #( 39.4850 8.9301 44.6977) ; C5* 1008 #( 39.0638 9.8199 44.2296) ; H5* 1009 #( 40.0757 9.0713 45.6029) ; H5** 1010 #( 38.3102 8.0414 45.0789) ; C4* 1011 #( 37.7099 7.8166 44.1973) ; H4* 1012 #( 38.8012 6.8321 45.6380) ; O4* 1013 #( 38.2431 6.6413 46.9529) ; C1* 1014 #( 37.3505 6.0262 46.8385) ; H1* 1015 #( 37.8484 8.0156 47.4214) ; C2* 1016 #( 38.7381 8.5406 47.7690) ; H2** 1017 #( 36.8286 8.0368 48.3701) ; O2* 1018 #( 36.8392 7.3063 48.9929) ; H2* 1019 #( 37.3576 8.6512 46.1132) ; C3* 1020 #( 37.5207 9.7275 46.1671) ; H3* 1021 #( 35.9985 8.2392 45.9032) ; O3* 1022 #( 39.9117 2.2278 48.8527) ; N1 1023 #( 38.6207 3.6941 47.4757) ; N3 1024 #( 38.9872 2.4888 47.9057) ; C2 1025 #( 39.2961 4.6720 48.1174) ; C4 1026 #( 40.2546 4.5307 49.0912) ; C5 1027 #( 40.5932 3.2189 49.4985) ; C6 1028 rA 1029 #( 41.4938 2.9317 50.4229) ; N6 1030 #( 40.7195 5.7755 49.5060) ; N7 1031 #( 39.1730 6.0305 47.9170) ; N9 1032 #( 40.0413 6.6250 48.7728) ; C8 1033 #( 38.5257 1.5960 47.4838) ; H2 1034 #( 41.9907 3.6753 50.8921) ; H61 1035 #( 41.6848 1.9687 50.6599) ; H62 1036 #( 40.3571 7.6321 49.0452) ; H8 1037 )) 1038 1039(define rAs 1040 (list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10)) 1041 1042(define rC 1043 (nuc-const 1044 #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo 1045 -0.2669 0.5761 0.7726 1046 -0.9631 -0.1296 -0.2361 1047 0.1584 8.3434 0.5434) 1048 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1049 0.0649 0.4366 -0.8973 1050 0.5521 -0.7648 -0.3322 1051 1.6833 6.8060 -7.0011) 1052 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1053 -0.4628 -0.6450 -0.6082 1054 0.8168 -0.0436 -0.5753 1055 -6.8179 -3.9778 -5.9887) 1056 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1057 0.8103 -0.5790 0.0906 1058 -0.0255 -0.1894 -0.9816 1059 6.1203 -7.1051 3.1984) 1060 #( 2.6760 -8.4960 3.2880) ; P 1061 #( 1.4950 -7.6230 3.4770) ; O1P 1062 #( 2.9490 -9.4640 4.3740) ; O2P 1063 #( 3.9730 -7.5950 3.0340) ; O5* 1064 #( 5.2430 -8.2420 2.8260) ; C5* 1065 #( 5.1974 -8.8497 1.9223) ; H5* 1066 #( 5.5548 -8.7348 3.7469) ; H5** 1067 #( 6.3140 -7.2060 2.5510) ; C4* 1068 #( 7.2954 -7.6762 2.4898) ; H4* 1069 #( 6.0140 -6.5420 1.2890) ; O4* 1070 #( 6.4190 -5.1840 1.3620) ; C1* 1071 #( 7.1608 -5.0495 0.5747) ; H1* 1072 #( 7.0760 -4.9560 2.7270) ; C2* 1073 #( 6.7770 -3.9803 3.1099) ; H2** 1074 #( 8.4500 -5.1930 2.5810) ; O2* 1075 #( 8.8309 -4.8755 1.7590) ; H2* 1076 #( 6.4060 -6.0590 3.5580) ; C3* 1077 #( 5.4021 -5.7313 3.8281) ; H3* 1078 #( 7.1570 -6.4240 4.7070) ; O3* 1079 #( 5.2170 -4.3260 1.1690) ; N1 1080 #( 4.2960 -2.2560 0.6290) ; N3 1081 #( 5.4330 -3.0200 0.7990) ; C2 1082 #( 2.9930 -2.6780 0.7940) ; C4 1083 #( 2.8670 -4.0630 1.1830) ; C5 1084 #( 3.9570 -4.8300 1.3550) ; C6 1085 rC 1086 #( 2.0187 -1.8047 0.5874) ; N4 1087 #( 6.5470 -2.5560 0.6290) ; O2 1088 #( 1.0684 -2.1236 0.7109) ; H41 1089 #( 2.2344 -0.8560 0.3162) ; H42 1090 #( 1.8797 -4.4972 1.3404) ; H5 1091 #( 3.8479 -5.8742 1.6480) ; H6 1092 )) 1093 1094(define rC01 1095 (nuc-const 1096 #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo 1097 -0.2523 0.5817 0.7733 1098 -0.9675 -0.1404 -0.2101 1099 0.2031 8.3874 0.4228) 1100 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1101 0.0649 0.4366 -0.8973 1102 0.5521 -0.7648 -0.3322 1103 1.6833 6.8060 -7.0011) 1104 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1105 -0.4628 -0.6450 -0.6082 1106 0.8168 -0.0436 -0.5753 1107 -6.8179 -3.9778 -5.9887) 1108 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1109 0.8103 -0.5790 0.0906 1110 -0.0255 -0.1894 -0.9816 1111 6.1203 -7.1051 3.1984) 1112 #( 2.6760 -8.4960 3.2880) ; P 1113 #( 1.4950 -7.6230 3.4770) ; O1P 1114 #( 2.9490 -9.4640 4.3740) ; O2P 1115 #( 3.9730 -7.5950 3.0340) ; O5* 1116 #( 5.2416 -8.2422 2.8181) ; C5* 1117 #( 5.2050 -8.8128 1.8901) ; H5* 1118 #( 5.5368 -8.7738 3.7227) ; H5** 1119 #( 6.3232 -7.2037 2.6002) ; C4* 1120 #( 7.3048 -7.6757 2.5577) ; H4* 1121 #( 6.0635 -6.5092 1.3456) ; O4* 1122 #( 6.4697 -5.1547 1.4629) ; C1* 1123 #( 7.2354 -5.0043 0.7018) ; H1* 1124 #( 7.0856 -4.9610 2.8521) ; C2* 1125 #( 6.7777 -3.9935 3.2487) ; H2** 1126 #( 8.4627 -5.1992 2.7423) ; O2* 1127 #( 8.8693 -4.8638 1.9399) ; H2* 1128 #( 6.3877 -6.0809 3.6362) ; C3* 1129 #( 5.3770 -5.7562 3.8834) ; H3* 1130 #( 7.1024 -6.4754 4.7985) ; O3* 1131 #( 5.2764 -4.2883 1.2538) ; N1 1132 #( 4.3777 -2.2062 0.7229) ; N3 1133 #( 5.5069 -2.9779 0.9088) ; C2 1134 #( 3.0693 -2.6246 0.8500) ; C4 1135 #( 2.9279 -4.0146 1.2149) ; C5 1136 #( 4.0101 -4.7892 1.4017) ; C6 1137 rC 1138 #( 2.1040 -1.7437 0.6331) ; N4 1139 #( 6.6267 -2.5166 0.7728) ; O2 1140 #( 1.1496 -2.0600 0.7287) ; H41 1141 #( 2.3303 -0.7921 0.3815) ; H42 1142 #( 1.9353 -4.4465 1.3419) ; H5 1143 #( 3.8895 -5.8371 1.6762) ; H6 1144 )) 1145 1146(define rC02 1147 (nuc-const 1148 #( 0.5141 0.0246 0.8574 ; dgf-base-tfo 1149 -0.5547 -0.7529 0.3542 1150 0.6542 -0.6577 -0.3734 1151 -9.1111 -3.4598 -3.2939) 1152 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1153 0.0649 0.4366 -0.8973 1154 0.5521 -0.7648 -0.3322 1155 1.6833 6.8060 -7.0011) 1156 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1157 -0.4628 -0.6450 -0.6082 1158 0.8168 -0.0436 -0.5753 1159 -6.8179 -3.9778 -5.9887) 1160 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1161 0.8103 -0.5790 0.0906 1162 -0.0255 -0.1894 -0.9816 1163 6.1203 -7.1051 3.1984) 1164 #( 2.6760 -8.4960 3.2880) ; P 1165 #( 1.4950 -7.6230 3.4770) ; O1P 1166 #( 2.9490 -9.4640 4.3740) ; O2P 1167 #( 3.9730 -7.5950 3.0340) ; O5* 1168 #( 4.3825 -6.6585 4.0489) ; C5* 1169 #( 4.6841 -7.2019 4.9443) ; H5* 1170 #( 3.6189 -5.8889 4.1625) ; H5** 1171 #( 5.6255 -5.9175 3.5998) ; C4* 1172 #( 5.8732 -5.1228 4.3034) ; H4* 1173 #( 6.7337 -6.8605 3.5222) ; O4* 1174 #( 7.5932 -6.4923 2.4548) ; C1* 1175 #( 8.5661 -6.2983 2.9064) ; H1* 1176 #( 7.0527 -5.2012 1.8322) ; C2* 1177 #( 7.1627 -5.2525 0.7490) ; H2** 1178 #( 7.6666 -4.1249 2.4880) ; O2* 1179 #( 8.5944 -4.2543 2.6981) ; H2* 1180 #( 5.5661 -5.3029 2.2009) ; C3* 1181 #( 5.0841 -6.0018 1.5172) ; H3* 1182 #( 4.9062 -4.0452 2.2042) ; O3* 1183 #( 7.6298 -7.6136 1.4752) ; N1 1184 #( 8.6945 -8.7046 -0.2857) ; N3 1185 #( 8.6943 -7.6514 0.6066) ; C2 1186 #( 7.7426 -9.6987 -0.3801) ; C4 1187 #( 6.6642 -9.5742 0.5722) ; C5 1188 #( 6.6391 -8.5592 1.4526) ; C6 1189 rC 1190 #( 7.9033 -10.6371 -1.3010) ; N4 1191 #( 9.5840 -6.8186 0.6136) ; O2 1192 #( 7.2009 -11.3604 -1.3619) ; H41 1193 #( 8.7058 -10.6168 -1.9140) ; H42 1194 #( 5.8585 -10.3083 0.5822) ; H5 1195 #( 5.8197 -8.4773 2.1667) ; H6 1196 )) 1197 1198(define rC03 1199 (nuc-const 1200 #( -0.4993 0.0476 0.8651 ; dgf-base-tfo 1201 0.8078 -0.3353 0.4847 1202 0.3132 0.9409 0.1290 1203 6.2989 -5.2303 -3.8577) 1204 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1205 0.0649 0.4366 -0.8973 1206 0.5521 -0.7648 -0.3322 1207 1.6833 6.8060 -7.0011) 1208 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1209 -0.4628 -0.6450 -0.6082 1210 0.8168 -0.0436 -0.5753 1211 -6.8179 -3.9778 -5.9887) 1212 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1213 0.8103 -0.5790 0.0906 1214 -0.0255 -0.1894 -0.9816 1215 6.1203 -7.1051 3.1984) 1216 #( 2.6760 -8.4960 3.2880) ; P 1217 #( 1.4950 -7.6230 3.4770) ; O1P 1218 #( 2.9490 -9.4640 4.3740) ; O2P 1219 #( 3.9730 -7.5950 3.0340) ; O5* 1220 #( 3.9938 -6.7042 1.9023) ; C5* 1221 #( 3.2332 -5.9343 2.0319) ; H5* 1222 #( 3.9666 -7.2863 0.9812) ; H5** 1223 #( 5.3098 -5.9546 1.8564) ; C4* 1224 #( 5.3863 -5.3702 0.9395) ; H4* 1225 #( 5.3851 -5.0642 3.0076) ; O4* 1226 #( 6.7315 -4.9724 3.4462) ; C1* 1227 #( 7.0033 -3.9202 3.3619) ; H1* 1228 #( 7.5997 -5.8018 2.4948) ; C2* 1229 #( 8.3627 -6.3254 3.0707) ; H2** 1230 #( 8.0410 -4.9501 1.4724) ; O2* 1231 #( 8.2781 -4.0644 1.7570) ; H2* 1232 #( 6.5701 -6.8129 1.9714) ; C3* 1233 #( 6.4186 -7.5809 2.7299) ; H3* 1234 #( 6.9357 -7.3841 0.7235) ; O3* 1235 #( 6.8024 -5.4718 4.8475) ; N1 1236 #( 7.9218 -5.5700 6.8877) ; N3 1237 #( 7.8908 -5.0886 5.5944) ; C2 1238 #( 6.9789 -6.3827 7.4823) ; C4 1239 #( 5.8742 -6.7319 6.6202) ; C5 1240 #( 5.8182 -6.2769 5.3570) ; C6 1241 rC 1242 #( 7.1702 -6.7511 8.7402) ; N4 1243 #( 8.7747 -4.3728 5.1568) ; O2 1244 #( 6.4741 -7.3461 9.1662) ; H41 1245 #( 7.9889 -6.4396 9.2429) ; H42 1246 #( 5.0736 -7.3713 6.9922) ; H5 1247 #( 4.9784 -6.5473 4.7170) ; H6 1248 )) 1249 1250(define rC04 1251 (nuc-const 1252 #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo 1253 -0.8129 0.5817 0.0273 1254 -0.1334 -0.1404 -0.9811 1255 -0.3279 8.3874 0.3355) 1256 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1257 0.0649 0.4366 -0.8973 1258 0.5521 -0.7648 -0.3322 1259 1.6833 6.8060 -7.0011) 1260 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1261 -0.4628 -0.6450 -0.6082 1262 0.8168 -0.0436 -0.5753 1263 -6.8179 -3.9778 -5.9887) 1264 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1265 0.8103 -0.5790 0.0906 1266 -0.0255 -0.1894 -0.9816 1267 6.1203 -7.1051 3.1984) 1268 #( 2.6760 -8.4960 3.2880) ; P 1269 #( 1.4950 -7.6230 3.4770) ; O1P 1270 #( 2.9490 -9.4640 4.3740) ; O2P 1271 #( 3.9730 -7.5950 3.0340) ; O5* 1272 #( 5.2416 -8.2422 2.8181) ; C5* 1273 #( 5.2050 -8.8128 1.8901) ; H5* 1274 #( 5.5368 -8.7738 3.7227) ; H5** 1275 #( 6.3232 -7.2037 2.6002) ; C4* 1276 #( 7.3048 -7.6757 2.5577) ; H4* 1277 #( 6.0635 -6.5092 1.3456) ; O4* 1278 #( 6.4697 -5.1547 1.4629) ; C1* 1279 #( 7.2354 -5.0043 0.7018) ; H1* 1280 #( 7.0856 -4.9610 2.8521) ; C2* 1281 #( 6.7777 -3.9935 3.2487) ; H2** 1282 #( 8.4627 -5.1992 2.7423) ; O2* 1283 #( 8.8693 -4.8638 1.9399) ; H2* 1284 #( 6.3877 -6.0809 3.6362) ; C3* 1285 #( 5.3770 -5.7562 3.8834) ; H3* 1286 #( 7.1024 -6.4754 4.7985) ; O3* 1287 #( 5.2764 -4.2883 1.2538) ; N1 1288 #( 3.8961 -3.0896 -0.1893) ; N3 1289 #( 5.0095 -3.8907 -0.0346) ; C2 1290 #( 3.0480 -2.6632 0.8116) ; C4 1291 #( 3.4093 -3.1310 2.1292) ; C5 1292 #( 4.4878 -3.9124 2.3088) ; C6 1293 rC 1294 #( 2.0216 -1.8941 0.4804) ; N4 1295 #( 5.7005 -4.2164 -0.9842) ; O2 1296 #( 1.4067 -1.5873 1.2205) ; H41 1297 #( 1.8721 -1.6319 -0.4835) ; H42 1298 #( 2.8048 -2.8507 2.9918) ; H5 1299 #( 4.7491 -4.2593 3.3085) ; H6 1300 )) 1301 1302(define rC05 1303 (nuc-const 1304 #( -0.6298 0.0246 0.7763 ; dgf-base-tfo 1305 -0.5226 -0.7529 -0.4001 1306 0.5746 -0.6577 0.4870 1307 -0.0208 -3.4598 -9.6882) 1308 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1309 0.0649 0.4366 -0.8973 1310 0.5521 -0.7648 -0.3322 1311 1.6833 6.8060 -7.0011) 1312 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1313 -0.4628 -0.6450 -0.6082 1314 0.8168 -0.0436 -0.5753 1315 -6.8179 -3.9778 -5.9887) 1316 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1317 0.8103 -0.5790 0.0906 1318 -0.0255 -0.1894 -0.9816 1319 6.1203 -7.1051 3.1984) 1320 #( 2.6760 -8.4960 3.2880) ; P 1321 #( 1.4950 -7.6230 3.4770) ; O1P 1322 #( 2.9490 -9.4640 4.3740) ; O2P 1323 #( 3.9730 -7.5950 3.0340) ; O5* 1324 #( 4.3825 -6.6585 4.0489) ; C5* 1325 #( 4.6841 -7.2019 4.9443) ; H5* 1326 #( 3.6189 -5.8889 4.1625) ; H5** 1327 #( 5.6255 -5.9175 3.5998) ; C4* 1328 #( 5.8732 -5.1228 4.3034) ; H4* 1329 #( 6.7337 -6.8605 3.5222) ; O4* 1330 #( 7.5932 -6.4923 2.4548) ; C1* 1331 #( 8.5661 -6.2983 2.9064) ; H1* 1332 #( 7.0527 -5.2012 1.8322) ; C2* 1333 #( 7.1627 -5.2525 0.7490) ; H2** 1334 #( 7.6666 -4.1249 2.4880) ; O2* 1335 #( 8.5944 -4.2543 2.6981) ; H2* 1336 #( 5.5661 -5.3029 2.2009) ; C3* 1337 #( 5.0841 -6.0018 1.5172) ; H3* 1338 #( 4.9062 -4.0452 2.2042) ; O3* 1339 #( 7.6298 -7.6136 1.4752) ; N1 1340 #( 8.5977 -9.5977 0.7329) ; N3 1341 #( 8.5951 -8.5745 1.6594) ; C2 1342 #( 7.7372 -9.7371 -0.3364) ; C4 1343 #( 6.7596 -8.6801 -0.4476) ; C5 1344 #( 6.7338 -7.6721 0.4408) ; C6 1345 rC 1346 #( 7.8849 -10.7881 -1.1289) ; N4 1347 #( 9.3993 -8.5377 2.5743) ; O2 1348 #( 7.2499 -10.8809 -1.9088) ; H41 1349 #( 8.6122 -11.4649 -0.9468) ; H42 1350 #( 6.0317 -8.6941 -1.2588) ; H5 1351 #( 5.9901 -6.8809 0.3459) ; H6 1352 )) 1353 1354(define rC06 1355 (nuc-const 1356 #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo 1357 -0.1792 -0.3353 0.9249 1358 -0.0141 0.9409 0.3384 1359 5.7793 -5.2303 4.5997) 1360 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 1361 0.0649 0.4366 -0.8973 1362 0.5521 -0.7648 -0.3322 1363 1.6833 6.8060 -7.0011) 1364 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 1365 -0.4628 -0.6450 -0.6082 1366 0.8168 -0.0436 -0.5753 1367 -6.8179 -3.9778 -5.9887) 1368 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 1369 0.8103 -0.5790 0.0906 1370 -0.0255 -0.1894 -0.9816 1371 6.1203 -7.1051 3.1984) 1372 #( 2.6760 -8.4960 3.2880) ; P 1373 #( 1.4950 -7.6230 3.4770) ; O1P 1374 #( 2.9490 -9.4640 4.3740) ; O2P 1375 #( 3.9730 -7.5950 3.0340) ; O5* 1376 #( 3.9938 -6.7042 1.9023) ; C5* 1377 #( 3.2332 -5.9343 2.0319) ; H5* 1378 #( 3.9666 -7.2863 0.9812) ; H5** 1379 #( 5.3098 -5.9546 1.8564) ; C4* 1380 #( 5.3863 -5.3702 0.9395) ; H4* 1381 #( 5.3851 -5.0642 3.0076) ; O4* 1382 #( 6.7315 -4.9724 3.4462) ; C1* 1383 #( 7.0033 -3.9202 3.3619) ; H1* 1384 #( 7.5997 -5.8018 2.4948) ; C2* 1385 #( 8.3627 -6.3254 3.0707) ; H2** 1386 #( 8.0410 -4.9501 1.4724) ; O2* 1387 #( 8.2781 -4.0644 1.7570) ; H2* 1388 #( 6.5701 -6.8129 1.9714) ; C3* 1389 #( 6.4186 -7.5809 2.7299) ; H3* 1390 #( 6.9357 -7.3841 0.7235) ; O3* 1391 #( 6.8024 -5.4718 4.8475) ; N1 1392 #( 6.6920 -5.0495 7.1354) ; N3 1393 #( 6.6201 -4.5500 5.8506) ; C2 1394 #( 6.9254 -6.3614 7.4926) ; C4 1395 #( 7.1046 -7.2543 6.3718) ; C5 1396 #( 7.0391 -6.7951 5.1106) ; C6 1397 rC 1398 #( 6.9614 -6.6648 8.7815) ; N4 1399 #( 6.4083 -3.3696 5.6340) ; O2 1400 #( 7.1329 -7.6280 9.0324) ; H41 1401 #( 6.8204 -5.9469 9.4777) ; H42 1402 #( 7.2954 -8.3135 6.5440) ; H5 1403 #( 7.1753 -7.4798 4.2735) ; H6 1404 )) 1405 1406(define rC07 1407 (nuc-const 1408 #( 0.0033 0.2720 -0.9623 ; dgf-base-tfo 1409 0.3013 -0.9179 -0.2584 1410 -0.9535 -0.2891 -0.0850 1411 43.0403 13.7233 34.5710) 1412 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo 1413 0.0302 -0.7316 0.6811 1414 0.3938 -0.6176 -0.6808 1415 -48.4330 26.3254 13.6383) 1416 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo 1417 0.7581 0.4893 0.4311 1418 0.6345 -0.4010 -0.6607 1419 -31.9784 -13.4285 44.9650) 1420 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo 1421 -0.6890 0.5694 -0.4484 1422 0.3694 -0.2564 -0.8932 1423 12.1105 30.8774 46.0946) 1424 #( 33.3400 11.0980 46.1750) ; P 1425 #( 34.5130 10.2320 46.4660) ; O1P 1426 #( 33.4130 12.3960 46.9340) ; O2P 1427 #( 31.9810 10.3390 46.4820) ; O5* 1428 #( 30.8152 11.1619 46.2003) ; C5* 1429 #( 30.4519 10.9454 45.1957) ; H5* 1430 #( 31.0379 12.2016 46.4400) ; H5** 1431 #( 29.7081 10.7448 47.1428) ; C4* 1432 #( 28.8710 11.4416 47.0982) ; H4* 1433 #( 29.2550 9.4394 46.8162) ; O4* 1434 #( 29.3907 8.5625 47.9460) ; C1* 1435 #( 28.4416 8.5669 48.4819) ; H1* 1436 #( 30.4468 9.2031 48.7952) ; C2* 1437 #( 31.4222 8.9651 48.3709) ; H2** 1438 #( 30.3701 8.9157 50.1624) ; O2* 1439 #( 30.0652 8.0304 50.3740) ; H2* 1440 #( 30.1622 10.6879 48.6120) ; C3* 1441 #( 31.0952 11.2399 48.7254) ; H3* 1442 #( 29.1076 11.1535 49.4702) ; O3* 1443 #( 29.7883 7.2209 47.5235) ; N1 1444 #( 29.1825 5.0438 46.8275) ; N3 1445 #( 28.8008 6.2912 47.2263) ; C2 1446 #( 30.4888 4.6890 46.7186) ; C4 1447 #( 31.5034 5.6405 47.0249) ; C5 1448 #( 31.1091 6.8691 47.4156) ; C6 1449 rC 1450 #( 30.8109 3.4584 46.3336) ; N4 1451 #( 27.6171 6.5989 47.3189) ; O2 1452 #( 31.7923 3.2301 46.2638) ; H41 1453 #( 30.0880 2.7857 46.1215) ; H42 1454 #( 32.5542 5.3634 46.9395) ; H5 1455 #( 31.8523 7.6279 47.6603) ; H6 1456 )) 1457 1458(define rC08 1459 (nuc-const 1460 #( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo 1461 0.7939 0.5201 -0.3150 1462 0.6028 -0.6054 0.5198 1463 -36.8341 41.5293 1.6628) 1464 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo 1465 0.0302 -0.7316 0.6811 1466 0.3938 -0.6176 -0.6808 1467 -48.4330 26.3254 13.6383) 1468 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo 1469 0.7581 0.4893 0.4311 1470 0.6345 -0.4010 -0.6607 1471 -31.9784 -13.4285 44.9650) 1472 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo 1473 -0.6890 0.5694 -0.4484 1474 0.3694 -0.2564 -0.8932 1475 12.1105 30.8774 46.0946) 1476 #( 33.3400 11.0980 46.1750) ; P 1477 #( 34.5130 10.2320 46.4660) ; O1P 1478 #( 33.4130 12.3960 46.9340) ; O2P 1479 #( 31.9810 10.3390 46.4820) ; O5* 1480 #( 31.8779 9.9369 47.8760) ; C5* 1481 #( 31.3239 10.6931 48.4322) ; H5* 1482 #( 32.8647 9.6624 48.2489) ; H5** 1483 #( 31.0429 8.6773 47.9401) ; C4* 1484 #( 31.0779 8.2331 48.9349) ; H4* 1485 #( 29.6956 8.9669 47.5983) ; O4* 1486 #( 29.2784 8.1700 46.4782) ; C1* 1487 #( 28.8006 7.2731 46.8722) ; H1* 1488 #( 30.5544 7.7940 45.7875) ; C2* 1489 #( 30.8837 8.6410 45.1856) ; H2** 1490 #( 30.5100 6.6007 45.0582) ; O2* 1491 #( 29.6694 6.4168 44.6326) ; H2* 1492 #( 31.5146 7.5954 46.9527) ; C3* 1493 #( 32.5255 7.8261 46.6166) ; H3* 1494 #( 31.3876 6.2951 47.5516) ; O3* 1495 #( 28.3976 8.9302 45.5933) ; N1 1496 #( 26.2155 9.6135 44.9910) ; N3 1497 #( 27.0281 8.8961 45.8192) ; C2 1498 #( 26.7044 10.3489 43.9595) ; C4 1499 #( 28.1088 10.3837 43.7247) ; C5 1500 #( 28.8978 9.6708 44.5535) ; C6 1501 rC 1502 #( 25.8715 11.0249 43.1749) ; N4 1503 #( 26.5733 8.2371 46.7484) ; O2 1504 #( 26.2707 11.5609 42.4177) ; H41 1505 #( 24.8760 10.9939 43.3427) ; H42 1506 #( 28.5089 10.9722 42.8990) ; H5 1507 #( 29.9782 9.6687 44.4097) ; H6 1508 )) 1509 1510(define rC09 1511 (nuc-const 1512 #( 0.8727 0.4760 -0.1091 ; dgf-base-tfo 1513 -0.4188 0.6148 -0.6682 1514 -0.2510 0.6289 0.7359 1515 -8.1687 -52.0761 -25.0726) 1516 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo 1517 0.0302 -0.7316 0.6811 1518 0.3938 -0.6176 -0.6808 1519 -48.4330 26.3254 13.6383) 1520 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo 1521 0.7581 0.4893 0.4311 1522 0.6345 -0.4010 -0.6607 1523 -31.9784 -13.4285 44.9650) 1524 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo 1525 -0.6890 0.5694 -0.4484 1526 0.3694 -0.2564 -0.8932 1527 12.1105 30.8774 46.0946) 1528 #( 33.3400 11.0980 46.1750) ; P 1529 #( 34.5130 10.2320 46.4660) ; O1P 1530 #( 33.4130 12.3960 46.9340) ; O2P 1531 #( 31.9810 10.3390 46.4820) ; O5* 1532 #( 30.8152 11.1619 46.2003) ; C5* 1533 #( 30.4519 10.9454 45.1957) ; H5* 1534 #( 31.0379 12.2016 46.4400) ; H5** 1535 #( 29.7081 10.7448 47.1428) ; C4* 1536 #( 29.4506 9.6945 47.0059) ; H4* 1537 #( 30.1045 10.9634 48.4885) ; O4* 1538 #( 29.1794 11.8418 49.1490) ; C1* 1539 #( 28.4388 11.2210 49.6533) ; H1* 1540 #( 28.5211 12.6008 48.0367) ; C2* 1541 #( 29.1947 13.3949 47.7147) ; H2** 1542 #( 27.2316 13.0683 48.3134) ; O2* 1543 #( 27.0851 13.3391 49.2227) ; H2* 1544 #( 28.4131 11.5507 46.9391) ; C3* 1545 #( 28.4451 12.0512 45.9713) ; H3* 1546 #( 27.2707 10.6955 47.1097) ; O3* 1547 #( 29.8751 12.7405 50.0682) ; N1 1548 #( 30.7172 13.1841 52.2328) ; N3 1549 #( 30.0617 12.3404 51.3847) ; C2 1550 #( 31.1834 14.3941 51.8297) ; C4 1551 #( 30.9913 14.8074 50.4803) ; C5 1552 #( 30.3434 13.9610 49.6548) ; C6 1553 rC 1554 #( 31.8090 15.1847 52.6957) ; N4 1555 #( 29.6470 11.2494 51.7616) ; O2 1556 #( 32.1422 16.0774 52.3606) ; H41 1557 #( 31.9392 14.8893 53.6527) ; H42 1558 #( 31.3632 15.7771 50.1491) ; H5 1559 #( 30.1742 14.2374 48.6141) ; H6 1560 )) 1561 1562(define rC10 1563 (nuc-const 1564 #( 0.1549 0.8710 -0.4663 ; dgf-base-tfo 1565 0.6768 -0.4374 -0.5921 1566 -0.7197 -0.2239 -0.6572 1567 25.2447 -14.1920 50.3201) 1568 #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo 1569 0.0302 -0.7316 0.6811 1570 0.3938 -0.6176 -0.6808 1571 -48.4330 26.3254 13.6383) 1572 #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo 1573 0.7581 0.4893 0.4311 1574 0.6345 -0.4010 -0.6607 1575 -31.9784 -13.4285 44.9650) 1576 #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo 1577 -0.6890 0.5694 -0.4484 1578 0.3694 -0.2564 -0.8932 1579 12.1105 30.8774 46.0946) 1580 #( 33.3400 11.0980 46.1750) ; P 1581 #( 34.5130 10.2320 46.4660) ; O1P 1582 #( 33.4130 12.3960 46.9340) ; O2P 1583 #( 31.9810 10.3390 46.4820) ; O5* 1584 #( 31.8779 9.9369 47.8760) ; C5* 1585 #( 31.3239 10.6931 48.4322) ; H5* 1586 #( 32.8647 9.6624 48.2489) ; H5** 1587 #( 31.0429 8.6773 47.9401) ; C4* 1588 #( 30.0440 8.8473 47.5383) ; H4* 1589 #( 31.6749 7.6351 47.2119) ; O4* 1590 #( 31.9159 6.5022 48.0616) ; C1* 1591 #( 31.0691 5.8243 47.9544) ; H1* 1592 #( 31.9300 7.0685 49.4493) ; C2* 1593 #( 32.9024 7.5288 49.6245) ; H2** 1594 #( 31.5672 6.1750 50.4632) ; O2* 1595 #( 31.8416 5.2663 50.3200) ; H2* 1596 #( 30.8618 8.1514 49.3749) ; C3* 1597 #( 31.1122 8.9396 50.0850) ; H3* 1598 #( 29.5351 7.6245 49.5409) ; O3* 1599 #( 33.1890 5.8629 47.7343) ; N1 1600 #( 34.4004 4.2636 46.4828) ; N3 1601 #( 33.2062 4.8497 46.7851) ; C2 1602 #( 35.5600 4.6374 47.0822) ; C4 1603 #( 35.5444 5.6751 48.0577) ; C5 1604 #( 34.3565 6.2450 48.3432) ; C6 1605 rC 1606 #( 36.6977 4.0305 46.7598) ; N4 1607 #( 32.1661 4.5034 46.2348) ; O2 1608 #( 37.5405 4.3347 47.2259) ; H41 1609 #( 36.7033 3.2923 46.0706) ; H42 1610 #( 36.4713 5.9811 48.5428) ; H5 1611 #( 34.2986 7.0426 49.0839) ; H6 1612 )) 1613 1614(define rCs 1615 (list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10)) 1616 1617(define rG 1618 (nuc-const 1619 #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo 1620 0.2679 -0.5509 -0.7904 1621 0.9634 0.1517 0.2209 1622 0.0073 8.4030 0.6232) 1623 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1624 -0.0433 -0.4257 0.9038 1625 -0.5788 0.7480 0.3246 1626 1.5227 6.9114 -7.0765) 1627 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1628 0.4552 0.6637 0.5935 1629 -0.8042 0.0203 0.5941 1630 -6.9472 -4.1186 -5.9108) 1631 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1632 -0.8247 0.5587 -0.0878 1633 0.0426 0.2162 0.9754 1634 6.2694 -7.0540 3.3316) 1635 #( 2.8930 8.5380 -3.3280) ; P 1636 #( 1.6980 7.6960 -3.5570) ; O1P 1637 #( 3.2260 9.5010 -4.4020) ; O2P 1638 #( 4.1590 7.6040 -3.0340) ; O5* 1639 #( 5.4550 8.2120 -2.8810) ; C5* 1640 #( 5.4546 8.8508 -1.9978) ; H5* 1641 #( 5.7588 8.6625 -3.8259) ; H5** 1642 #( 6.4970 7.1480 -2.5980) ; C4* 1643 #( 7.4896 7.5919 -2.5214) ; H4* 1644 #( 6.1630 6.4860 -1.3440) ; O4* 1645 #( 6.5400 5.1200 -1.4190) ; C1* 1646 #( 7.2763 4.9681 -0.6297) ; H1* 1647 #( 7.1940 4.8830 -2.7770) ; C2* 1648 #( 6.8667 3.9183 -3.1647) ; H2** 1649 #( 8.5860 5.0910 -2.6140) ; O2* 1650 #( 8.9510 4.7626 -1.7890) ; H2* 1651 #( 6.5720 6.0040 -3.6090) ; C3* 1652 #( 5.5636 5.7066 -3.8966) ; H3* 1653 #( 7.3801 6.3562 -4.7350) ; O3* 1654 #( 4.7150 0.4910 -0.1360) ; N1 1655 #( 6.3490 2.1730 -0.6020) ; N3 1656 #( 5.9530 0.9650 -0.2670) ; C2 1657 #( 5.2900 2.9790 -0.8260) ; C4 1658 #( 3.9720 2.6390 -0.7330) ; C5 1659 #( 3.6770 1.3160 -0.3660) ; C6 1660 rG 1661 #( 6.8426 0.0056 -0.0019) ; N2 1662 #( 3.1660 3.7290 -1.0360) ; N7 1663 #( 5.3170 4.2990 -1.1930) ; N9 1664 #( 4.0100 4.6780 -1.2990) ; C8 1665 #( 2.4280 0.8450 -0.2360) ; O6 1666 #( 4.6151 -0.4677 0.1305) ; H1 1667 #( 6.6463 -0.9463 0.2729) ; H21 1668 #( 7.8170 0.2642 -0.0640) ; H22 1669 #( 3.4421 5.5744 -1.5482) ; H8 1670 )) 1671 1672(define rG01 1673 (nuc-const 1674 #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo 1675 0.2617 -0.5567 -0.7884 1676 0.9651 0.1473 0.2164 1677 0.0359 8.3929 0.5532) 1678 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1679 -0.0433 -0.4257 0.9038 1680 -0.5788 0.7480 0.3246 1681 1.5227 6.9114 -7.0765) 1682 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1683 0.4552 0.6637 0.5935 1684 -0.8042 0.0203 0.5941 1685 -6.9472 -4.1186 -5.9108) 1686 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1687 -0.8247 0.5587 -0.0878 1688 0.0426 0.2162 0.9754 1689 6.2694 -7.0540 3.3316) 1690 #( 2.8930 8.5380 -3.3280) ; P 1691 #( 1.6980 7.6960 -3.5570) ; O1P 1692 #( 3.2260 9.5010 -4.4020) ; O2P 1693 #( 4.1590 7.6040 -3.0340) ; O5* 1694 #( 5.4352 8.2183 -2.7757) ; C5* 1695 #( 5.3830 8.7883 -1.8481) ; H5* 1696 #( 5.7729 8.7436 -3.6691) ; H5** 1697 #( 6.4830 7.1518 -2.5252) ; C4* 1698 #( 7.4749 7.5972 -2.4482) ; H4* 1699 #( 6.1626 6.4620 -1.2827) ; O4* 1700 #( 6.5431 5.0992 -1.3905) ; C1* 1701 #( 7.2871 4.9328 -0.6114) ; H1* 1702 #( 7.1852 4.8935 -2.7592) ; C2* 1703 #( 6.8573 3.9363 -3.1645) ; H2** 1704 #( 8.5780 5.1025 -2.6046) ; O2* 1705 #( 8.9516 4.7577 -1.7902) ; H2* 1706 #( 6.5522 6.0300 -3.5612) ; C3* 1707 #( 5.5420 5.7356 -3.8459) ; H3* 1708 #( 7.3487 6.4089 -4.6867) ; O3* 1709 #( 4.7442 0.4514 -0.1390) ; N1 1710 #( 6.3687 2.1459 -0.5926) ; N3 1711 #( 5.9795 0.9335 -0.2657) ; C2 1712 #( 5.3052 2.9471 -0.8125) ; C4 1713 #( 3.9891 2.5987 -0.7230) ; C5 1714 #( 3.7016 1.2717 -0.3647) ; C6 1715 rG 1716 #( 6.8745 -0.0224 -0.0058) ; N2 1717 #( 3.1770 3.6859 -1.0198) ; N7 1718 #( 5.3247 4.2695 -1.1710) ; N9 1719 #( 4.0156 4.6415 -1.2759) ; C8 1720 #( 2.4553 0.7925 -0.2390) ; O6 1721 #( 4.6497 -0.5095 0.1212) ; H1 1722 #( 6.6836 -0.9771 0.2627) ; H21 1723 #( 7.8474 0.2424 -0.0653) ; H22 1724 #( 3.4426 5.5361 -1.5199) ; H8 1725 )) 1726 1727(define rG02 1728 (nuc-const 1729 #( 0.5566 0.0449 0.8296 ; dgf-base-tfo 1730 0.5125 0.7673 -0.3854 1731 -0.6538 0.6397 0.4041 1732 -9.1161 -3.7679 -2.9968) 1733 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1734 -0.0433 -0.4257 0.9038 1735 -0.5788 0.7480 0.3246 1736 1.5227 6.9114 -7.0765) 1737 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1738 0.4552 0.6637 0.5935 1739 -0.8042 0.0203 0.5941 1740 -6.9472 -4.1186 -5.9108) 1741 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1742 -0.8247 0.5587 -0.0878 1743 0.0426 0.2162 0.9754 1744 6.2694 -7.0540 3.3316) 1745 #( 2.8930 8.5380 -3.3280) ; P 1746 #( 1.6980 7.6960 -3.5570) ; O1P 1747 #( 3.2260 9.5010 -4.4020) ; O2P 1748 #( 4.1590 7.6040 -3.0340) ; O5* 1749 #( 4.5778 6.6594 -4.0364) ; C5* 1750 #( 4.9220 7.1963 -4.9204) ; H5* 1751 #( 3.7996 5.9091 -4.1764) ; H5** 1752 #( 5.7873 5.8869 -3.5482) ; C4* 1753 #( 6.0405 5.0875 -4.2446) ; H4* 1754 #( 6.9135 6.8036 -3.4310) ; O4* 1755 #( 7.7293 6.4084 -2.3392) ; C1* 1756 #( 8.7078 6.1815 -2.7624) ; H1* 1757 #( 7.1305 5.1418 -1.7347) ; C2* 1758 #( 7.2040 5.1982 -0.6486) ; H2** 1759 #( 7.7417 4.0392 -2.3813) ; O2* 1760 #( 8.6785 4.1443 -2.5630) ; H2* 1761 #( 5.6666 5.2728 -2.1536) ; C3* 1762 #( 5.1747 5.9805 -1.4863) ; H3* 1763 #( 4.9997 4.0086 -2.1973) ; O3* 1764 #( 10.3245 8.5459 1.5467) ; N1 1765 #( 9.8051 6.9432 -0.1497) ; N3 1766 #( 10.5175 7.4328 0.8408) ; C2 1767 #( 8.7523 7.7422 -0.4228) ; C4 1768 #( 8.4257 8.9060 0.2099) ; C5 1769 #( 9.2665 9.3242 1.2540) ; C6 1770 rG 1771 #( 11.6077 6.7966 1.2752) ; N2 1772 #( 7.2750 9.4537 -0.3428) ; N7 1773 #( 7.7962 7.5519 -1.3859) ; N9 1774 #( 6.9479 8.6157 -1.2771) ; C8 1775 #( 9.0664 10.4462 1.9610) ; O6 1776 #( 10.9838 8.7524 2.2697) ; H1 1777 #( 12.2274 7.0896 2.0170) ; H21 1778 #( 11.8502 5.9398 0.7984) ; H22 1779 #( 6.0430 8.9853 -1.7594) ; H8 1780 )) 1781 1782(define rG03 1783 (nuc-const 1784 #( -0.5021 0.0731 0.8617 ; dgf-base-tfo 1785 -0.8112 0.3054 -0.4986 1786 -0.2996 -0.9494 -0.0940 1787 6.4273 -5.1944 -3.7807) 1788 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1789 -0.0433 -0.4257 0.9038 1790 -0.5788 0.7480 0.3246 1791 1.5227 6.9114 -7.0765) 1792 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1793 0.4552 0.6637 0.5935 1794 -0.8042 0.0203 0.5941 1795 -6.9472 -4.1186 -5.9108) 1796 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1797 -0.8247 0.5587 -0.0878 1798 0.0426 0.2162 0.9754 1799 6.2694 -7.0540 3.3316) 1800 #( 2.8930 8.5380 -3.3280) ; P 1801 #( 1.6980 7.6960 -3.5570) ; O1P 1802 #( 3.2260 9.5010 -4.4020) ; O2P 1803 #( 4.1590 7.6040 -3.0340) ; O5* 1804 #( 4.1214 6.7116 -1.9049) ; C5* 1805 #( 3.3465 5.9610 -2.0607) ; H5* 1806 #( 4.0789 7.2928 -0.9837) ; H5** 1807 #( 5.4170 5.9293 -1.8186) ; C4* 1808 #( 5.4506 5.3400 -0.9023) ; H4* 1809 #( 5.5067 5.0417 -2.9703) ; O4* 1810 #( 6.8650 4.9152 -3.3612) ; C1* 1811 #( 7.1090 3.8577 -3.2603) ; H1* 1812 #( 7.7152 5.7282 -2.3894) ; C2* 1813 #( 8.5029 6.2356 -2.9463) ; H2** 1814 #( 8.1036 4.8568 -1.3419) ; O2* 1815 #( 8.3270 3.9651 -1.6184) ; H2* 1816 #( 6.7003 6.7565 -1.8911) ; C3* 1817 #( 6.5898 7.5329 -2.6482) ; H3* 1818 #( 7.0505 7.2878 -0.6105) ; O3* 1819 #( 9.6740 4.7656 -7.6614) ; N1 1820 #( 9.0739 4.3013 -5.3941) ; N3 1821 #( 9.8416 4.2192 -6.4581) ; C2 1822 #( 7.9885 5.0632 -5.6446) ; C4 1823 #( 7.6822 5.6856 -6.8194) ; C5 1824 #( 8.5831 5.5215 -7.8840) ; C6 1825 rG 1826 #( 10.9733 3.5117 -6.4286) ; N2 1827 #( 6.4857 6.3816 -6.7035) ; N7 1828 #( 6.9740 5.3703 -4.7760) ; N9 1829 #( 6.1133 6.1613 -5.4808) ; C8 1830 #( 8.4084 6.0747 -9.0933) ; O6 1831 #( 10.3759 4.5855 -8.3504) ; H1 1832 #( 11.6254 3.3761 -7.1879) ; H21 1833 #( 11.1917 3.0460 -5.5593) ; H22 1834 #( 5.1705 6.6830 -5.3167) ; H8 1835 )) 1836 1837(define rG04 1838 (nuc-const 1839 #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo 1840 0.8304 -0.5567 -0.0237 1841 0.1267 0.1473 0.9809 1842 -0.5075 8.3929 0.2229) 1843 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1844 -0.0433 -0.4257 0.9038 1845 -0.5788 0.7480 0.3246 1846 1.5227 6.9114 -7.0765) 1847 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1848 0.4552 0.6637 0.5935 1849 -0.8042 0.0203 0.5941 1850 -6.9472 -4.1186 -5.9108) 1851 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1852 -0.8247 0.5587 -0.0878 1853 0.0426 0.2162 0.9754 1854 6.2694 -7.0540 3.3316) 1855 #( 2.8930 8.5380 -3.3280) ; P 1856 #( 1.6980 7.6960 -3.5570) ; O1P 1857 #( 3.2260 9.5010 -4.4020) ; O2P 1858 #( 4.1590 7.6040 -3.0340) ; O5* 1859 #( 5.4352 8.2183 -2.7757) ; C5* 1860 #( 5.3830 8.7883 -1.8481) ; H5* 1861 #( 5.7729 8.7436 -3.6691) ; H5** 1862 #( 6.4830 7.1518 -2.5252) ; C4* 1863 #( 7.4749 7.5972 -2.4482) ; H4* 1864 #( 6.1626 6.4620 -1.2827) ; O4* 1865 #( 6.5431 5.0992 -1.3905) ; C1* 1866 #( 7.2871 4.9328 -0.6114) ; H1* 1867 #( 7.1852 4.8935 -2.7592) ; C2* 1868 #( 6.8573 3.9363 -3.1645) ; H2** 1869 #( 8.5780 5.1025 -2.6046) ; O2* 1870 #( 8.9516 4.7577 -1.7902) ; H2* 1871 #( 6.5522 6.0300 -3.5612) ; C3* 1872 #( 5.5420 5.7356 -3.8459) ; H3* 1873 #( 7.3487 6.4089 -4.6867) ; O3* 1874 #( 3.6343 2.6680 2.0783) ; N1 1875 #( 5.4505 3.9805 1.2446) ; N3 1876 #( 4.7540 3.3816 2.1851) ; C2 1877 #( 4.8805 3.7951 0.0354) ; C4 1878 #( 3.7416 3.0925 -0.2305) ; C5 1879 #( 3.0873 2.4980 0.8606) ; C6 1880 rG 1881 #( 5.1433 3.4373 3.4609) ; N2 1882 #( 3.4605 3.1184 -1.5906) ; N7 1883 #( 5.3247 4.2695 -1.1710) ; N9 1884 #( 4.4244 3.8244 -2.0953) ; C8 1885 #( 1.9600 1.7805 0.7462) ; O6 1886 #( 3.2489 2.2879 2.9191) ; H1 1887 #( 4.6785 3.0243 4.2568) ; H21 1888 #( 5.9823 3.9654 3.6539) ; H22 1889 #( 4.2675 3.8876 -3.1721) ; H8 1890 )) 1891 1892(define rG05 1893 (nuc-const 1894 #( -0.5891 0.0449 0.8068 ; dgf-base-tfo 1895 0.5375 0.7673 0.3498 1896 -0.6034 0.6397 -0.4762 1897 -0.3019 -3.7679 -9.5913) 1898 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1899 -0.0433 -0.4257 0.9038 1900 -0.5788 0.7480 0.3246 1901 1.5227 6.9114 -7.0765) 1902 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1903 0.4552 0.6637 0.5935 1904 -0.8042 0.0203 0.5941 1905 -6.9472 -4.1186 -5.9108) 1906 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1907 -0.8247 0.5587 -0.0878 1908 0.0426 0.2162 0.9754 1909 6.2694 -7.0540 3.3316) 1910 #( 2.8930 8.5380 -3.3280) ; P 1911 #( 1.6980 7.6960 -3.5570) ; O1P 1912 #( 3.2260 9.5010 -4.4020) ; O2P 1913 #( 4.1590 7.6040 -3.0340) ; O5* 1914 #( 4.5778 6.6594 -4.0364) ; C5* 1915 #( 4.9220 7.1963 -4.9204) ; H5* 1916 #( 3.7996 5.9091 -4.1764) ; H5** 1917 #( 5.7873 5.8869 -3.5482) ; C4* 1918 #( 6.0405 5.0875 -4.2446) ; H4* 1919 #( 6.9135 6.8036 -3.4310) ; O4* 1920 #( 7.7293 6.4084 -2.3392) ; C1* 1921 #( 8.7078 6.1815 -2.7624) ; H1* 1922 #( 7.1305 5.1418 -1.7347) ; C2* 1923 #( 7.2040 5.1982 -0.6486) ; H2** 1924 #( 7.7417 4.0392 -2.3813) ; O2* 1925 #( 8.6785 4.1443 -2.5630) ; H2* 1926 #( 5.6666 5.2728 -2.1536) ; C3* 1927 #( 5.1747 5.9805 -1.4863) ; H3* 1928 #( 4.9997 4.0086 -2.1973) ; O3* 1929 #( 10.2594 10.6774 -1.0056) ; N1 1930 #( 9.7528 8.7080 -2.2631) ; N3 1931 #( 10.4471 9.7876 -1.9791) ; C2 1932 #( 8.7271 8.5575 -1.3991) ; C4 1933 #( 8.4100 9.3803 -0.3580) ; C5 1934 #( 9.2294 10.5030 -0.1574) ; C6 1935 rG 1936 #( 11.5110 10.1256 -2.7114) ; N2 1937 #( 7.2891 8.9068 0.3121) ; N7 1938 #( 7.7962 7.5519 -1.3859) ; N9 1939 #( 6.9702 7.8292 -0.3353) ; C8 1940 #( 9.0349 11.3951 0.8250) ; O6 1941 #( 10.9013 11.4422 -0.9512) ; H1 1942 #( 12.1031 10.9341 -2.5861) ; H21 1943 #( 11.7369 9.5180 -3.4859) ; H22 1944 #( 6.0888 7.3990 0.1403) ; H8 1945 )) 1946 1947(define rG06 1948 (nuc-const 1949 #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo 1950 0.1912 0.3054 -0.9328 1951 -0.0141 -0.9494 -0.3137 1952 5.7506 -5.1944 4.7470) 1953 #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo 1954 -0.0433 -0.4257 0.9038 1955 -0.5788 0.7480 0.3246 1956 1.5227 6.9114 -7.0765) 1957 #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo 1958 0.4552 0.6637 0.5935 1959 -0.8042 0.0203 0.5941 1960 -6.9472 -4.1186 -5.9108) 1961 #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo 1962 -0.8247 0.5587 -0.0878 1963 0.0426 0.2162 0.9754 1964 6.2694 -7.0540 3.3316) 1965 #( 2.8930 8.5380 -3.3280) ; P 1966 #( 1.6980 7.6960 -3.5570) ; O1P 1967 #( 3.2260 9.5010 -4.4020) ; O2P 1968 #( 4.1590 7.6040 -3.0340) ; O5* 1969 #( 4.1214 6.7116 -1.9049) ; C5* 1970 #( 3.3465 5.9610 -2.0607) ; H5* 1971 #( 4.0789 7.2928 -0.9837) ; H5** 1972 #( 5.4170 5.9293 -1.8186) ; C4* 1973 #( 5.4506 5.3400 -0.9023) ; H4* 1974 #( 5.5067 5.0417 -2.9703) ; O4* 1975 #( 6.8650 4.9152 -3.3612) ; C1* 1976 #( 7.1090 3.8577 -3.2603) ; H1* 1977 #( 7.7152 5.7282 -2.3894) ; C2* 1978 #( 8.5029 6.2356 -2.9463) ; H2** 1979 #( 8.1036 4.8568 -1.3419) ; O2* 1980 #( 8.3270 3.9651 -1.6184) ; H2* 1981 #( 6.7003 6.7565 -1.8911) ; C3* 1982 #( 6.5898 7.5329 -2.6482) ; H3* 1983 #( 7.0505 7.2878 -0.6105) ; O3* 1984 #( 6.6624 3.5061 -8.2986) ; N1 1985 #( 6.5810 3.2570 -5.9221) ; N3 1986 #( 6.5151 2.8263 -7.1625) ; C2 1987 #( 6.8364 4.5817 -5.8882) ; C4 1988 #( 7.0116 5.4064 -6.9609) ; C5 1989 #( 6.9173 4.8260 -8.2361) ; C6 1990 rG 1991 #( 6.2717 1.5402 -7.4250) ; N2 1992 #( 7.2573 6.7070 -6.5394) ; N7 1993 #( 6.9740 5.3703 -4.7760) ; N9 1994 #( 7.2238 6.6275 -5.2453) ; C8 1995 #( 7.0668 5.5163 -9.3763) ; O6 1996 #( 6.5754 2.9964 -9.1545) ; H1 1997 #( 6.1908 1.1105 -8.3354) ; H21 1998 #( 6.1346 0.9352 -6.6280) ; H22 1999 #( 7.4108 7.6227 -4.8418) ; H8 2000 )) 2001 2002(define rG07 2003 (nuc-const 2004 #( 0.0894 -0.6059 0.7905 ; dgf-base-tfo 2005 -0.6810 0.5420 0.4924 2006 -0.7268 -0.5824 -0.3642 2007 34.1424 45.9610 -11.8600) 2008 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo 2009 -0.0427 0.2409 -0.9696 2010 0.5010 -0.8345 -0.2294 2011 4.0167 54.5377 12.4779) 2012 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo 2013 -0.2867 -0.7872 -0.5460 2014 0.8834 0.0032 -0.4686 2015 -52.9020 18.6313 -0.6709) 2016 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo 2017 0.9040 -0.4236 -0.0582 2018 -0.1007 -0.0786 -0.9918 2019 -7.6624 -25.2080 49.5181) 2020 #( 31.3810 0.1400 47.5810) ; P 2021 #( 29.9860 0.6630 47.6290) ; O1P 2022 #( 31.7210 -0.6460 48.8090) ; O2P 2023 #( 32.4940 1.2540 47.2740) ; O5* 2024 #( 33.8709 0.7918 47.2113) ; C5* 2025 #( 34.1386 0.5870 46.1747) ; H5* 2026 #( 34.0186 -0.0095 47.9353) ; H5** 2027 #( 34.7297 1.9687 47.6685) ; C4* 2028 #( 35.7723 1.6845 47.8113) ; H4* 2029 #( 34.6455 2.9768 46.6660) ; O4* 2030 #( 34.1690 4.1829 47.2627) ; C1* 2031 #( 35.0437 4.7633 47.5560) ; H1* 2032 #( 33.4145 3.7532 48.4954) ; C2* 2033 #( 32.4340 3.3797 48.2001) ; H2** 2034 #( 33.3209 4.6953 49.5217) ; O2* 2035 #( 33.2374 5.6059 49.2295) ; H2* 2036 #( 34.2724 2.5970 48.9773) ; C3* 2037 #( 33.6373 1.8935 49.5157) ; H3* 2038 #( 35.3453 3.1884 49.7285) ; O3* 2039 #( 34.0511 7.8930 43.7791) ; N1 2040 #( 34.9937 6.3369 45.3199) ; N3 2041 #( 35.0882 7.3126 44.4200) ; C2 2042 #( 33.7190 5.9650 45.5374) ; C4 2043 #( 32.5845 6.4770 44.9458) ; C5 2044 #( 32.7430 7.5179 43.9914) ; C6 2045 rG 2046 #( 36.3030 7.7827 44.1036) ; N2 2047 #( 31.4499 5.8335 45.4368) ; N7 2048 #( 33.2760 4.9817 46.4043) ; N9 2049 #( 31.9235 4.9639 46.2934) ; C8 2050 #( 31.8602 8.1000 43.3695) ; O6 2051 #( 34.2623 8.6223 43.1283) ; H1 2052 #( 36.5188 8.5081 43.4347) ; H21 2053 #( 37.0888 7.3524 44.5699) ; H22 2054 #( 31.0815 4.4201 46.7218) ; H8 2055 )) 2056 2057(define rG08 2058 (nuc-const 2059 #( 0.2224 0.6335 0.7411 ; dgf-base-tfo 2060 -0.3644 -0.6510 0.6659 2061 0.9043 -0.4181 0.0861 2062 -47.6824 -0.5823 -31.7554) 2063 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo 2064 -0.0427 0.2409 -0.9696 2065 0.5010 -0.8345 -0.2294 2066 4.0167 54.5377 12.4779) 2067 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo 2068 -0.2867 -0.7872 -0.5460 2069 0.8834 0.0032 -0.4686 2070 -52.9020 18.6313 -0.6709) 2071 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo 2072 0.9040 -0.4236 -0.0582 2073 -0.1007 -0.0786 -0.9918 2074 -7.6624 -25.2080 49.5181) 2075 #( 31.3810 0.1400 47.5810) ; P 2076 #( 29.9860 0.6630 47.6290) ; O1P 2077 #( 31.7210 -0.6460 48.8090) ; O2P 2078 #( 32.4940 1.2540 47.2740) ; O5* 2079 #( 32.5924 2.3488 48.2255) ; C5* 2080 #( 33.3674 2.1246 48.9584) ; H5* 2081 #( 31.5994 2.5917 48.6037) ; H5** 2082 #( 33.0722 3.5577 47.4258) ; C4* 2083 #( 33.0310 4.4778 48.0089) ; H4* 2084 #( 34.4173 3.3055 47.0316) ; O4* 2085 #( 34.5056 3.3910 45.6094) ; C1* 2086 #( 34.7881 4.4152 45.3663) ; H1* 2087 #( 33.1122 3.1198 45.1010) ; C2* 2088 #( 32.9230 2.0469 45.1369) ; H2** 2089 #( 32.7946 3.6590 43.8529) ; O2* 2090 #( 33.5170 3.6707 43.2207) ; H2* 2091 #( 32.2730 3.8173 46.1566) ; C3* 2092 #( 31.3094 3.3123 46.2244) ; H3* 2093 #( 32.2391 5.2039 45.7807) ; O3* 2094 #( 39.3337 2.7157 44.1441) ; N1 2095 #( 37.4430 3.8242 45.0824) ; N3 2096 #( 38.7276 3.7646 44.7403) ; C2 2097 #( 36.7791 2.6963 44.7704) ; C4 2098 #( 37.2860 1.5653 44.1678) ; C5 2099 #( 38.6647 1.5552 43.8235) ; C6 2100 rG 2101 #( 39.5123 4.8216 44.9936) ; N2 2102 #( 36.2829 0.6110 44.0078) ; N7 2103 #( 35.4394 2.4314 44.9931) ; N9 2104 #( 35.2180 1.1815 44.5128) ; C8 2105 #( 39.2907 0.6514 43.2796) ; O6 2106 #( 40.3076 2.8048 43.9352) ; H1 2107 #( 40.4994 4.9066 44.7977) ; H21 2108 #( 39.0738 5.6108 45.4464) ; H22 2109 #( 34.3856 0.4842 44.4185) ; H8 2110 )) 2111 2112(define rG09 2113 (nuc-const 2114 #( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo 2115 -0.1050 -0.3598 0.9271 2116 -0.2196 0.9176 0.3312 2117 45.6217 -38.9484 -12.3208) 2118 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo 2119 -0.0427 0.2409 -0.9696 2120 0.5010 -0.8345 -0.2294 2121 4.0167 54.5377 12.4779) 2122 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo 2123 -0.2867 -0.7872 -0.5460 2124 0.8834 0.0032 -0.4686 2125 -52.9020 18.6313 -0.6709) 2126 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo 2127 0.9040 -0.4236 -0.0582 2128 -0.1007 -0.0786 -0.9918 2129 -7.6624 -25.2080 49.5181) 2130 #( 31.3810 0.1400 47.5810) ; P 2131 #( 29.9860 0.6630 47.6290) ; O1P 2132 #( 31.7210 -0.6460 48.8090) ; O2P 2133 #( 32.4940 1.2540 47.2740) ; O5* 2134 #( 33.8709 0.7918 47.2113) ; C5* 2135 #( 34.1386 0.5870 46.1747) ; H5* 2136 #( 34.0186 -0.0095 47.9353) ; H5** 2137 #( 34.7297 1.9687 47.6685) ; C4* 2138 #( 34.5880 2.8482 47.0404) ; H4* 2139 #( 34.3575 2.2770 49.0081) ; O4* 2140 #( 35.5157 2.1993 49.8389) ; C1* 2141 #( 35.9424 3.2010 49.8893) ; H1* 2142 #( 36.4701 1.2820 49.1169) ; C2* 2143 #( 36.1545 0.2498 49.2683) ; H2** 2144 #( 37.8262 1.4547 49.4008) ; O2* 2145 #( 38.0227 1.6945 50.3094) ; H2* 2146 #( 36.2242 1.6797 47.6725) ; C3* 2147 #( 36.4297 0.8197 47.0351) ; H3* 2148 #( 37.0289 2.8480 47.4426) ; O3* 2149 #( 34.3005 3.5042 54.6070) ; N1 2150 #( 34.7693 3.7936 52.2874) ; N3 2151 #( 34.4484 4.2541 53.4939) ; C2 2152 #( 34.9354 2.4584 52.2785) ; C4 2153 #( 34.8092 1.5915 53.3422) ; C5 2154 #( 34.4646 2.1367 54.6085) ; C6 2155 rG 2156 #( 34.2514 5.5708 53.6503) ; N2 2157 #( 35.0641 0.2835 52.9337) ; N7 2158 #( 35.2669 1.6690 51.1915) ; N9 2159 #( 35.3288 0.3954 51.6563) ; C8 2160 #( 34.3151 1.5317 55.6650) ; O6 2161 #( 34.0623 3.9797 55.4539) ; H1 2162 #( 33.9950 6.0502 54.5016) ; H21 2163 #( 34.3512 6.1432 52.8242) ; H22 2164 #( 35.5414 -0.6006 51.2679) ; H8 2165 )) 2166 2167(define rG10 2168 (nuc-const 2169 #( -0.0980 -0.9723 0.2122 ; dgf-base-tfo 2170 -0.9731 0.1383 0.1841 2171 -0.2083 -0.1885 -0.9597 2172 17.8469 38.8265 37.0475) 2173 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo 2174 -0.0427 0.2409 -0.9696 2175 0.5010 -0.8345 -0.2294 2176 4.0167 54.5377 12.4779) 2177 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo 2178 -0.2867 -0.7872 -0.5460 2179 0.8834 0.0032 -0.4686 2180 -52.9020 18.6313 -0.6709) 2181 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo 2182 0.9040 -0.4236 -0.0582 2183 -0.1007 -0.0786 -0.9918 2184 -7.6624 -25.2080 49.5181) 2185 #( 31.3810 0.1400 47.5810) ; P 2186 #( 29.9860 0.6630 47.6290) ; O1P 2187 #( 31.7210 -0.6460 48.8090) ; O2P 2188 #( 32.4940 1.2540 47.2740) ; O5* 2189 #( 32.5924 2.3488 48.2255) ; C5* 2190 #( 33.3674 2.1246 48.9584) ; H5* 2191 #( 31.5994 2.5917 48.6037) ; H5** 2192 #( 33.0722 3.5577 47.4258) ; C4* 2193 #( 34.0333 3.3761 46.9447) ; H4* 2194 #( 32.0890 3.8338 46.4332) ; O4* 2195 #( 31.6377 5.1787 46.5914) ; C1* 2196 #( 32.2499 5.8016 45.9392) ; H1* 2197 #( 31.9167 5.5319 48.0305) ; C2* 2198 #( 31.1507 5.0820 48.6621) ; H2** 2199 #( 32.0865 6.8890 48.3114) ; O2* 2200 #( 31.5363 7.4819 47.7942) ; H2* 2201 #( 33.2398 4.8224 48.2563) ; C3* 2202 #( 33.3166 4.5570 49.3108) ; H3* 2203 #( 34.2528 5.7056 47.7476) ; O3* 2204 #( 28.2782 6.3049 42.9364) ; N1 2205 #( 30.4001 5.8547 43.9258) ; N3 2206 #( 29.6195 6.1568 42.8913) ; C2 2207 #( 29.7005 5.7006 45.0649) ; C4 2208 #( 28.3383 5.8221 45.2343) ; C5 2209 #( 27.5519 6.1461 44.0958) ; C6 2210 rG 2211 #( 30.1838 6.3385 41.6890) ; N2 2212 #( 27.9936 5.5926 46.5651) ; N7 2213 #( 30.2046 5.3825 46.3136) ; N9 2214 #( 29.1371 5.3398 47.1506) ; C8 2215 #( 26.3361 6.3024 44.0495) ; O6 2216 #( 27.8122 6.5394 42.0833) ; H1 2217 #( 29.7125 6.5595 40.8235) ; H21 2218 #( 31.1859 6.2231 41.6389) ; H22 2219 #( 28.9406 5.1504 48.2059) ; H8 2220 )) 2221 2222(define rGs 2223 (list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10)) 2224 2225(define rU 2226 (nuc-const 2227 #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo 2228 -0.2669 0.5761 0.7726 2229 -0.9631 -0.1296 -0.2361 2230 0.1584 8.3434 0.5434) 2231 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2232 0.0649 0.4366 -0.8973 2233 0.5521 -0.7648 -0.3322 2234 1.6833 6.8060 -7.0011) 2235 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2236 -0.4628 -0.6450 -0.6082 2237 0.8168 -0.0436 -0.5753 2238 -6.8179 -3.9778 -5.9887) 2239 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2240 0.8103 -0.5790 0.0906 2241 -0.0255 -0.1894 -0.9816 2242 6.1203 -7.1051 3.1984) 2243 #( 2.6760 -8.4960 3.2880) ; P 2244 #( 1.4950 -7.6230 3.4770) ; O1P 2245 #( 2.9490 -9.4640 4.3740) ; O2P 2246 #( 3.9730 -7.5950 3.0340) ; O5* 2247 #( 5.2430 -8.2420 2.8260) ; C5* 2248 #( 5.1974 -8.8497 1.9223) ; H5* 2249 #( 5.5548 -8.7348 3.7469) ; H5** 2250 #( 6.3140 -7.2060 2.5510) ; C4* 2251 #( 7.2954 -7.6762 2.4898) ; H4* 2252 #( 6.0140 -6.5420 1.2890) ; O4* 2253 #( 6.4190 -5.1840 1.3620) ; C1* 2254 #( 7.1608 -5.0495 0.5747) ; H1* 2255 #( 7.0760 -4.9560 2.7270) ; C2* 2256 #( 6.7770 -3.9803 3.1099) ; H2** 2257 #( 8.4500 -5.1930 2.5810) ; O2* 2258 #( 8.8309 -4.8755 1.7590) ; H2* 2259 #( 6.4060 -6.0590 3.5580) ; C3* 2260 #( 5.4021 -5.7313 3.8281) ; H3* 2261 #( 7.1570 -6.4240 4.7070) ; O3* 2262 #( 5.2170 -4.3260 1.1690) ; N1 2263 #( 4.2960 -2.2560 0.6290) ; N3 2264 #( 5.4330 -3.0200 0.7990) ; C2 2265 #( 2.9930 -2.6780 0.7940) ; C4 2266 #( 2.8670 -4.0630 1.1830) ; C5 2267 #( 3.9570 -4.8300 1.3550) ; C6 2268 rU 2269 #( 6.5470 -2.5560 0.6290) ; O2 2270 #( 2.0540 -1.9000 0.6130) ; O4 2271 #( 4.4300 -1.3020 0.3600) ; H3 2272 #( 1.9590 -4.4570 1.3250) ; H5 2273 #( 3.8460 -5.7860 1.6240) ; H6 2274 )) 2275 2276(define rU01 2277 (nuc-const 2278 #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo 2279 -0.2523 0.5817 0.7733 2280 -0.9675 -0.1404 -0.2101 2281 0.2031 8.3874 0.4228) 2282 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2283 0.0649 0.4366 -0.8973 2284 0.5521 -0.7648 -0.3322 2285 1.6833 6.8060 -7.0011) 2286 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2287 -0.4628 -0.6450 -0.6082 2288 0.8168 -0.0436 -0.5753 2289 -6.8179 -3.9778 -5.9887) 2290 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2291 0.8103 -0.5790 0.0906 2292 -0.0255 -0.1894 -0.9816 2293 6.1203 -7.1051 3.1984) 2294 #( 2.6760 -8.4960 3.2880) ; P 2295 #( 1.4950 -7.6230 3.4770) ; O1P 2296 #( 2.9490 -9.4640 4.3740) ; O2P 2297 #( 3.9730 -7.5950 3.0340) ; O5* 2298 #( 5.2416 -8.2422 2.8181) ; C5* 2299 #( 5.2050 -8.8128 1.8901) ; H5* 2300 #( 5.5368 -8.7738 3.7227) ; H5** 2301 #( 6.3232 -7.2037 2.6002) ; C4* 2302 #( 7.3048 -7.6757 2.5577) ; H4* 2303 #( 6.0635 -6.5092 1.3456) ; O4* 2304 #( 6.4697 -5.1547 1.4629) ; C1* 2305 #( 7.2354 -5.0043 0.7018) ; H1* 2306 #( 7.0856 -4.9610 2.8521) ; C2* 2307 #( 6.7777 -3.9935 3.2487) ; H2** 2308 #( 8.4627 -5.1992 2.7423) ; O2* 2309 #( 8.8693 -4.8638 1.9399) ; H2* 2310 #( 6.3877 -6.0809 3.6362) ; C3* 2311 #( 5.3770 -5.7562 3.8834) ; H3* 2312 #( 7.1024 -6.4754 4.7985) ; O3* 2313 #( 5.2764 -4.2883 1.2538) ; N1 2314 #( 4.3777 -2.2062 0.7229) ; N3 2315 #( 5.5069 -2.9779 0.9088) ; C2 2316 #( 3.0693 -2.6246 0.8500) ; C4 2317 #( 2.9279 -4.0146 1.2149) ; C5 2318 #( 4.0101 -4.7892 1.4017) ; C6 2319 rU 2320 #( 6.6267 -2.5166 0.7728) ; O2 2321 #( 2.1383 -1.8396 0.6581) ; O4 2322 #( 4.5223 -1.2489 0.4716) ; H3 2323 #( 2.0151 -4.4065 1.3290) ; H5 2324 #( 3.8886 -5.7486 1.6535) ; H6 2325 )) 2326 2327(define rU02 2328 (nuc-const 2329 #( 0.5141 0.0246 0.8574 ; dgf-base-tfo 2330 -0.5547 -0.7529 0.3542 2331 0.6542 -0.6577 -0.3734 2332 -9.1111 -3.4598 -3.2939) 2333 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2334 0.0649 0.4366 -0.8973 2335 0.5521 -0.7648 -0.3322 2336 1.6833 6.8060 -7.0011) 2337 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2338 -0.4628 -0.6450 -0.6082 2339 0.8168 -0.0436 -0.5753 2340 -6.8179 -3.9778 -5.9887) 2341 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2342 0.8103 -0.5790 0.0906 2343 -0.0255 -0.1894 -0.9816 2344 6.1203 -7.1051 3.1984) 2345 #( 2.6760 -8.4960 3.2880) ; P 2346 #( 1.4950 -7.6230 3.4770) ; O1P 2347 #( 2.9490 -9.4640 4.3740) ; O2P 2348 #( 3.9730 -7.5950 3.0340) ; O5* 2349 #( 4.3825 -6.6585 4.0489) ; C5* 2350 #( 4.6841 -7.2019 4.9443) ; H5* 2351 #( 3.6189 -5.8889 4.1625) ; H5** 2352 #( 5.6255 -5.9175 3.5998) ; C4* 2353 #( 5.8732 -5.1228 4.3034) ; H4* 2354 #( 6.7337 -6.8605 3.5222) ; O4* 2355 #( 7.5932 -6.4923 2.4548) ; C1* 2356 #( 8.5661 -6.2983 2.9064) ; H1* 2357 #( 7.0527 -5.2012 1.8322) ; C2* 2358 #( 7.1627 -5.2525 0.7490) ; H2** 2359 #( 7.6666 -4.1249 2.4880) ; O2* 2360 #( 8.5944 -4.2543 2.6981) ; H2* 2361 #( 5.5661 -5.3029 2.2009) ; C3* 2362 #( 5.0841 -6.0018 1.5172) ; H3* 2363 #( 4.9062 -4.0452 2.2042) ; O3* 2364 #( 7.6298 -7.6136 1.4752) ; N1 2365 #( 8.6945 -8.7046 -0.2857) ; N3 2366 #( 8.6943 -7.6514 0.6066) ; C2 2367 #( 7.7426 -9.6987 -0.3801) ; C4 2368 #( 6.6642 -9.5742 0.5722) ; C5 2369 #( 6.6391 -8.5592 1.4526) ; C6 2370 rU 2371 #( 9.5840 -6.8186 0.6136) ; O2 2372 #( 7.8505 -10.5925 -1.2223) ; O4 2373 #( 9.4601 -8.7514 -0.9277) ; H3 2374 #( 5.9281 -10.2509 0.5782) ; H5 2375 #( 5.8831 -8.4931 2.1028) ; H6 2376 )) 2377 2378(define rU03 2379 (nuc-const 2380 #( -0.4993 0.0476 0.8651 ; dgf-base-tfo 2381 0.8078 -0.3353 0.4847 2382 0.3132 0.9409 0.1290 2383 6.2989 -5.2303 -3.8577) 2384 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2385 0.0649 0.4366 -0.8973 2386 0.5521 -0.7648 -0.3322 2387 1.6833 6.8060 -7.0011) 2388 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2389 -0.4628 -0.6450 -0.6082 2390 0.8168 -0.0436 -0.5753 2391 -6.8179 -3.9778 -5.9887) 2392 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2393 0.8103 -0.5790 0.0906 2394 -0.0255 -0.1894 -0.9816 2395 6.1203 -7.1051 3.1984) 2396 #( 2.6760 -8.4960 3.2880) ; P 2397 #( 1.4950 -7.6230 3.4770) ; O1P 2398 #( 2.9490 -9.4640 4.3740) ; O2P 2399 #( 3.9730 -7.5950 3.0340) ; O5* 2400 #( 3.9938 -6.7042 1.9023) ; C5* 2401 #( 3.2332 -5.9343 2.0319) ; H5* 2402 #( 3.9666 -7.2863 0.9812) ; H5** 2403 #( 5.3098 -5.9546 1.8564) ; C4* 2404 #( 5.3863 -5.3702 0.9395) ; H4* 2405 #( 5.3851 -5.0642 3.0076) ; O4* 2406 #( 6.7315 -4.9724 3.4462) ; C1* 2407 #( 7.0033 -3.9202 3.3619) ; H1* 2408 #( 7.5997 -5.8018 2.4948) ; C2* 2409 #( 8.3627 -6.3254 3.0707) ; H2** 2410 #( 8.0410 -4.9501 1.4724) ; O2* 2411 #( 8.2781 -4.0644 1.7570) ; H2* 2412 #( 6.5701 -6.8129 1.9714) ; C3* 2413 #( 6.4186 -7.5809 2.7299) ; H3* 2414 #( 6.9357 -7.3841 0.7235) ; O3* 2415 #( 6.8024 -5.4718 4.8475) ; N1 2416 #( 7.9218 -5.5700 6.8877) ; N3 2417 #( 7.8908 -5.0886 5.5944) ; C2 2418 #( 6.9789 -6.3827 7.4823) ; C4 2419 #( 5.8742 -6.7319 6.6202) ; C5 2420 #( 5.8182 -6.2769 5.3570) ; C6 2421 rU 2422 #( 8.7747 -4.3728 5.1568) ; O2 2423 #( 7.1154 -6.7509 8.6509) ; O4 2424 #( 8.7055 -5.3037 7.4491) ; H3 2425 #( 5.1416 -7.3178 6.9665) ; H5 2426 #( 5.0441 -6.5310 4.7784) ; H6 2427 )) 2428 2429(define rU04 2430 (nuc-const 2431 #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo 2432 -0.8129 0.5817 0.0273 2433 -0.1334 -0.1404 -0.9811 2434 -0.3279 8.3874 0.3355) 2435 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2436 0.0649 0.4366 -0.8973 2437 0.5521 -0.7648 -0.3322 2438 1.6833 6.8060 -7.0011) 2439 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2440 -0.4628 -0.6450 -0.6082 2441 0.8168 -0.0436 -0.5753 2442 -6.8179 -3.9778 -5.9887) 2443 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2444 0.8103 -0.5790 0.0906 2445 -0.0255 -0.1894 -0.9816 2446 6.1203 -7.1051 3.1984) 2447 #( 2.6760 -8.4960 3.2880) ; P 2448 #( 1.4950 -7.6230 3.4770) ; O1P 2449 #( 2.9490 -9.4640 4.3740) ; O2P 2450 #( 3.9730 -7.5950 3.0340) ; O5* 2451 #( 5.2416 -8.2422 2.8181) ; C5* 2452 #( 5.2050 -8.8128 1.8901) ; H5* 2453 #( 5.5368 -8.7738 3.7227) ; H5** 2454 #( 6.3232 -7.2037 2.6002) ; C4* 2455 #( 7.3048 -7.6757 2.5577) ; H4* 2456 #( 6.0635 -6.5092 1.3456) ; O4* 2457 #( 6.4697 -5.1547 1.4629) ; C1* 2458 #( 7.2354 -5.0043 0.7018) ; H1* 2459 #( 7.0856 -4.9610 2.8521) ; C2* 2460 #( 6.7777 -3.9935 3.2487) ; H2** 2461 #( 8.4627 -5.1992 2.7423) ; O2* 2462 #( 8.8693 -4.8638 1.9399) ; H2* 2463 #( 6.3877 -6.0809 3.6362) ; C3* 2464 #( 5.3770 -5.7562 3.8834) ; H3* 2465 #( 7.1024 -6.4754 4.7985) ; O3* 2466 #( 5.2764 -4.2883 1.2538) ; N1 2467 #( 3.8961 -3.0896 -0.1893) ; N3 2468 #( 5.0095 -3.8907 -0.0346) ; C2 2469 #( 3.0480 -2.6632 0.8116) ; C4 2470 #( 3.4093 -3.1310 2.1292) ; C5 2471 #( 4.4878 -3.9124 2.3088) ; C6 2472 rU 2473 #( 5.7005 -4.2164 -0.9842) ; O2 2474 #( 2.0800 -1.9458 0.5503) ; O4 2475 #( 3.6834 -2.7882 -1.1190) ; H3 2476 #( 2.8508 -2.8721 2.9172) ; H5 2477 #( 4.7188 -4.2247 3.2295) ; H6 2478 )) 2479 2480(define rU05 2481 (nuc-const 2482 #( -0.6298 0.0246 0.7763 ; dgf-base-tfo 2483 -0.5226 -0.7529 -0.4001 2484 0.5746 -0.6577 0.4870 2485 -0.0208 -3.4598 -9.6882) 2486 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2487 0.0649 0.4366 -0.8973 2488 0.5521 -0.7648 -0.3322 2489 1.6833 6.8060 -7.0011) 2490 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2491 -0.4628 -0.6450 -0.6082 2492 0.8168 -0.0436 -0.5753 2493 -6.8179 -3.9778 -5.9887) 2494 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2495 0.8103 -0.5790 0.0906 2496 -0.0255 -0.1894 -0.9816 2497 6.1203 -7.1051 3.1984) 2498 #( 2.6760 -8.4960 3.2880) ; P 2499 #( 1.4950 -7.6230 3.4770) ; O1P 2500 #( 2.9490 -9.4640 4.3740) ; O2P 2501 #( 3.9730 -7.5950 3.0340) ; O5* 2502 #( 4.3825 -6.6585 4.0489) ; C5* 2503 #( 4.6841 -7.2019 4.9443) ; H5* 2504 #( 3.6189 -5.8889 4.1625) ; H5** 2505 #( 5.6255 -5.9175 3.5998) ; C4* 2506 #( 5.8732 -5.1228 4.3034) ; H4* 2507 #( 6.7337 -6.8605 3.5222) ; O4* 2508 #( 7.5932 -6.4923 2.4548) ; C1* 2509 #( 8.5661 -6.2983 2.9064) ; H1* 2510 #( 7.0527 -5.2012 1.8322) ; C2* 2511 #( 7.1627 -5.2525 0.7490) ; H2** 2512 #( 7.6666 -4.1249 2.4880) ; O2* 2513 #( 8.5944 -4.2543 2.6981) ; H2* 2514 #( 5.5661 -5.3029 2.2009) ; C3* 2515 #( 5.0841 -6.0018 1.5172) ; H3* 2516 #( 4.9062 -4.0452 2.2042) ; O3* 2517 #( 7.6298 -7.6136 1.4752) ; N1 2518 #( 8.5977 -9.5977 0.7329) ; N3 2519 #( 8.5951 -8.5745 1.6594) ; C2 2520 #( 7.7372 -9.7371 -0.3364) ; C4 2521 #( 6.7596 -8.6801 -0.4476) ; C5 2522 #( 6.7338 -7.6721 0.4408) ; C6 2523 rU 2524 #( 9.3993 -8.5377 2.5743) ; O2 2525 #( 7.8374 -10.6990 -1.1008) ; O4 2526 #( 9.2924 -10.3081 0.8477) ; H3 2527 #( 6.0932 -8.6982 -1.1929) ; H5 2528 #( 6.0481 -6.9515 0.3446) ; H6 2529 )) 2530 2531(define rU06 2532 (nuc-const 2533 #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo 2534 -0.1792 -0.3353 0.9249 2535 -0.0141 0.9409 0.3384 2536 5.7793 -5.2303 4.5997) 2537 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2538 0.0649 0.4366 -0.8973 2539 0.5521 -0.7648 -0.3322 2540 1.6833 6.8060 -7.0011) 2541 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2542 -0.4628 -0.6450 -0.6082 2543 0.8168 -0.0436 -0.5753 2544 -6.8179 -3.9778 -5.9887) 2545 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2546 0.8103 -0.5790 0.0906 2547 -0.0255 -0.1894 -0.9816 2548 6.1203 -7.1051 3.1984) 2549 #( 2.6760 -8.4960 3.2880) ; P 2550 #( 1.4950 -7.6230 3.4770) ; O1P 2551 #( 2.9490 -9.4640 4.3740) ; O2P 2552 #( 3.9730 -7.5950 3.0340) ; O5* 2553 #( 3.9938 -6.7042 1.9023) ; C5* 2554 #( 3.2332 -5.9343 2.0319) ; H5* 2555 #( 3.9666 -7.2863 0.9812) ; H5** 2556 #( 5.3098 -5.9546 1.8564) ; C4* 2557 #( 5.3863 -5.3702 0.9395) ; H4* 2558 #( 5.3851 -5.0642 3.0076) ; O4* 2559 #( 6.7315 -4.9724 3.4462) ; C1* 2560 #( 7.0033 -3.9202 3.3619) ; H1* 2561 #( 7.5997 -5.8018 2.4948) ; C2* 2562 #( 8.3627 -6.3254 3.0707) ; H2** 2563 #( 8.0410 -4.9501 1.4724) ; O2* 2564 #( 8.2781 -4.0644 1.7570) ; H2* 2565 #( 6.5701 -6.8129 1.9714) ; C3* 2566 #( 6.4186 -7.5809 2.7299) ; H3* 2567 #( 6.9357 -7.3841 0.7235) ; O3* 2568 #( 6.8024 -5.4718 4.8475) ; N1 2569 #( 6.6920 -5.0495 7.1354) ; N3 2570 #( 6.6201 -4.5500 5.8506) ; C2 2571 #( 6.9254 -6.3614 7.4926) ; C4 2572 #( 7.1046 -7.2543 6.3718) ; C5 2573 #( 7.0391 -6.7951 5.1106) ; C6 2574 rU 2575 #( 6.4083 -3.3696 5.6340) ; O2 2576 #( 6.9679 -6.6901 8.6800) ; O4 2577 #( 6.5626 -4.3957 7.8812) ; H3 2578 #( 7.2781 -8.2254 6.5350) ; H5 2579 #( 7.1657 -7.4312 4.3503) ; H6 2580 )) 2581 2582(define rU07 2583 (nuc-const 2584 #( -0.9434 0.3172 0.0971 ; dgf-base-tfo 2585 0.2294 0.4125 0.8816 2586 0.2396 0.8539 -0.4619 2587 8.3625 -52.7147 1.3745) 2588 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo 2589 -0.8297 0.4733 -0.2959 2590 0.4850 0.8737 0.0379 2591 -14.7774 -45.2464 21.9088) 2592 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo 2593 -0.5932 -0.6591 0.4624 2594 -0.7980 0.4055 -0.4458 2595 43.7634 4.3296 28.4890) 2596 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo 2597 0.6803 0.3317 0.6536 2598 -0.1673 -0.7979 0.5791 2599 -17.1858 41.4390 -27.0751) 2600 #( 21.3880 15.0780 45.5770) ; P 2601 #( 21.9980 14.5500 46.8210) ; O1P 2602 #( 21.1450 14.0270 44.5420) ; O2P 2603 #( 22.1250 16.3600 44.9460) ; O5* 2604 #( 21.5037 16.8594 43.7323) ; C5* 2605 #( 20.8147 17.6663 43.9823) ; H5* 2606 #( 21.1086 16.0230 43.1557) ; H5** 2607 #( 22.5654 17.4874 42.8616) ; C4* 2608 #( 22.1584 17.7243 41.8785) ; H4* 2609 #( 23.0557 18.6826 43.4751) ; O4* 2610 #( 24.4788 18.6151 43.6455) ; C1* 2611 #( 24.9355 19.0840 42.7739) ; H1* 2612 #( 24.7958 17.1427 43.6474) ; C2* 2613 #( 24.5652 16.7400 44.6336) ; H2** 2614 #( 26.1041 16.8773 43.2455) ; O2* 2615 #( 26.7516 17.5328 43.5149) ; H2* 2616 #( 23.8109 16.5979 42.6377) ; C3* 2617 #( 23.5756 15.5686 42.9084) ; H3* 2618 #( 24.2890 16.7447 41.2729) ; O3* 2619 #( 24.9420 19.2174 44.8923) ; N1 2620 #( 25.2655 20.5636 44.8883) ; N3 2621 #( 25.1663 21.2219 43.8561) ; C2 2622 #( 25.6911 21.1219 46.0494) ; C4 2623 #( 25.8051 20.4068 47.2048) ; C5 2624 #( 26.2093 20.9962 48.2534) ; C6 2625 rU 2626 #( 25.4692 19.0221 47.2053) ; O2 2627 #( 25.0502 18.4827 46.0370) ; O4 2628 #( 25.9599 22.1772 46.0966) ; H3 2629 #( 25.5545 18.4409 48.1234) ; H5 2630 #( 24.7854 17.4265 45.9883) ; H6 2631 )) 2632 2633(define rU08 2634 (nuc-const 2635 #( -0.0080 -0.7928 0.6094 ; dgf-base-tfo 2636 -0.7512 0.4071 0.5197 2637 -0.6601 -0.4536 -0.5988 2638 44.1482 30.7036 2.1088) 2639 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo 2640 -0.8297 0.4733 -0.2959 2641 0.4850 0.8737 0.0379 2642 -14.7774 -45.2464 21.9088) 2643 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo 2644 -0.5932 -0.6591 0.4624 2645 -0.7980 0.4055 -0.4458 2646 43.7634 4.3296 28.4890) 2647 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo 2648 0.6803 0.3317 0.6536 2649 -0.1673 -0.7979 0.5791 2650 -17.1858 41.4390 -27.0751) 2651 #( 21.3880 15.0780 45.5770) ; P 2652 #( 21.9980 14.5500 46.8210) ; O1P 2653 #( 21.1450 14.0270 44.5420) ; O2P 2654 #( 22.1250 16.3600 44.9460) ; O5* 2655 #( 23.5096 16.1227 44.5783) ; C5* 2656 #( 23.5649 15.8588 43.5222) ; H5* 2657 #( 23.9621 15.4341 45.2919) ; H5** 2658 #( 24.2805 17.4138 44.7151) ; C4* 2659 #( 25.3492 17.2309 44.6030) ; H4* 2660 #( 23.8497 18.3471 43.7208) ; O4* 2661 #( 23.4090 19.5681 44.3321) ; C1* 2662 #( 24.2595 20.2496 44.3524) ; H1* 2663 #( 23.0418 19.1813 45.7407) ; C2* 2664 #( 22.0532 18.7224 45.7273) ; H2** 2665 #( 23.1307 20.2521 46.6291) ; O2* 2666 #( 22.8888 21.1051 46.2611) ; H2* 2667 #( 24.0799 18.1326 46.0700) ; C3* 2668 #( 23.6490 17.4370 46.7900) ; H3* 2669 #( 25.3329 18.7227 46.5109) ; O3* 2670 #( 22.2515 20.1624 43.6698) ; N1 2671 #( 22.4760 21.0609 42.6406) ; N3 2672 #( 23.6229 21.3462 42.3061) ; C2 2673 #( 21.3986 21.6081 42.0236) ; C4 2674 #( 20.1189 21.3012 42.3804) ; C5 2675 #( 19.1599 21.8516 41.7578) ; C6 2676 rU 2677 #( 19.8919 20.3745 43.4387) ; O2 2678 #( 20.9790 19.8423 44.0440) ; O4 2679 #( 21.5235 22.3222 41.2097) ; H3 2680 #( 18.8732 20.1200 43.7312) ; H5 2681 #( 20.8545 19.1313 44.8608) ; H6 2682 )) 2683 2684(define rU09 2685 (nuc-const 2686 #( -0.0317 0.1374 0.9900 ; dgf-base-tfo 2687 -0.3422 -0.9321 0.1184 2688 0.9391 -0.3351 0.0765 2689 -32.1929 25.8198 -28.5088) 2690 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo 2691 -0.8297 0.4733 -0.2959 2692 0.4850 0.8737 0.0379 2693 -14.7774 -45.2464 21.9088) 2694 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo 2695 -0.5932 -0.6591 0.4624 2696 -0.7980 0.4055 -0.4458 2697 43.7634 4.3296 28.4890) 2698 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo 2699 0.6803 0.3317 0.6536 2700 -0.1673 -0.7979 0.5791 2701 -17.1858 41.4390 -27.0751) 2702 #( 21.3880 15.0780 45.5770) ; P 2703 #( 21.9980 14.5500 46.8210) ; O1P 2704 #( 21.1450 14.0270 44.5420) ; O2P 2705 #( 22.1250 16.3600 44.9460) ; O5* 2706 #( 21.5037 16.8594 43.7323) ; C5* 2707 #( 20.8147 17.6663 43.9823) ; H5* 2708 #( 21.1086 16.0230 43.1557) ; H5** 2709 #( 22.5654 17.4874 42.8616) ; C4* 2710 #( 23.0565 18.3036 43.3915) ; H4* 2711 #( 23.5375 16.5054 42.4925) ; O4* 2712 #( 23.6574 16.4257 41.0649) ; C1* 2713 #( 24.4701 17.0882 40.7671) ; H1* 2714 #( 22.3525 16.9643 40.5396) ; C2* 2715 #( 21.5993 16.1799 40.6133) ; H2** 2716 #( 22.4693 17.4849 39.2515) ; O2* 2717 #( 23.0899 17.0235 38.6827) ; H2* 2718 #( 22.0341 18.0633 41.5279) ; C3* 2719 #( 20.9509 18.1709 41.5846) ; H3* 2720 #( 22.7249 19.3020 41.2100) ; O3* 2721 #( 23.8580 15.0648 40.5757) ; N1 2722 #( 25.1556 14.5982 40.4523) ; N3 2723 #( 26.1047 15.3210 40.7448) ; C2 2724 #( 25.3391 13.3315 40.0020) ; C4 2725 #( 24.2974 12.5148 39.6749) ; C5 2726 #( 24.5450 11.3410 39.2610) ; C6 2727 rU 2728 #( 22.9633 12.9979 39.8053) ; O2 2729 #( 22.8009 14.2648 40.2524) ; O4 2730 #( 26.3414 12.9194 39.8855) ; H3 2731 #( 22.1227 12.3533 39.5486) ; H5 2732 #( 21.7989 14.6788 40.3650) ; H6 2733 )) 2734 2735(define rU10 2736 (nuc-const 2737 #( -0.9674 0.1021 -0.2318 ; dgf-base-tfo 2738 -0.2514 -0.2766 0.9275 2739 0.0306 0.9555 0.2933 2740 27.8571 -42.1305 -24.4563) 2741 #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo 2742 -0.8297 0.4733 -0.2959 2743 0.4850 0.8737 0.0379 2744 -14.7774 -45.2464 21.9088) 2745 #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo 2746 -0.5932 -0.6591 0.4624 2747 -0.7980 0.4055 -0.4458 2748 43.7634 4.3296 28.4890) 2749 #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo 2750 0.6803 0.3317 0.6536 2751 -0.1673 -0.7979 0.5791 2752 -17.1858 41.4390 -27.0751) 2753 #( 21.3880 15.0780 45.5770) ; P 2754 #( 21.9980 14.5500 46.8210) ; O1P 2755 #( 21.1450 14.0270 44.5420) ; O2P 2756 #( 22.1250 16.3600 44.9460) ; O5* 2757 #( 23.5096 16.1227 44.5783) ; C5* 2758 #( 23.5649 15.8588 43.5222) ; H5* 2759 #( 23.9621 15.4341 45.2919) ; H5** 2760 #( 24.2805 17.4138 44.7151) ; C4* 2761 #( 23.8509 18.1819 44.0720) ; H4* 2762 #( 24.2506 17.8583 46.0741) ; O4* 2763 #( 25.5830 18.0320 46.5775) ; C1* 2764 #( 25.8569 19.0761 46.4256) ; H1* 2765 #( 26.4410 17.1555 45.7033) ; C2* 2766 #( 26.3459 16.1253 46.0462) ; H2** 2767 #( 27.7649 17.5888 45.6478) ; O2* 2768 #( 28.1004 17.9719 46.4616) ; H2* 2769 #( 25.7796 17.2997 44.3513) ; C3* 2770 #( 25.9478 16.3824 43.7871) ; H3* 2771 #( 26.2154 18.4984 43.6541) ; O3* 2772 #( 25.7321 17.6281 47.9726) ; N1 2773 #( 25.5136 18.5779 48.9560) ; N3 2774 #( 25.2079 19.7276 48.6503) ; C2 2775 #( 25.6482 18.1987 50.2518) ; C4 2776 #( 25.9847 16.9266 50.6092) ; C5 2777 #( 26.0918 16.6439 51.8416) ; C6 2778 rU 2779 #( 26.2067 15.9515 49.5943) ; O2 2780 #( 26.0713 16.3497 48.3080) ; O4 2781 #( 25.4890 18.9105 51.0618) ; H3 2782 #( 26.4742 14.9310 49.8682) ; H5 2783 #( 26.2346 15.6394 47.4975) ; H6 2784 )) 2785 2786(define rUs 2787 (list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10)) 2788 2789(define rG* 2790 (nuc-const 2791 #( -0.2067 -0.0264 0.9780 ; dgf-base-tfo 2792 0.9770 -0.0586 0.2049 2793 0.0519 0.9979 0.0379 2794 1.0331 -46.8078 -36.4742) 2795 #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo 2796 -0.0427 0.2409 -0.9696 2797 0.5010 -0.8345 -0.2294 2798 4.0167 54.5377 12.4779) 2799 #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo 2800 -0.2867 -0.7872 -0.5460 2801 0.8834 0.0032 -0.4686 2802 -52.9020 18.6313 -0.6709) 2803 #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo 2804 0.9040 -0.4236 -0.0582 2805 -0.1007 -0.0786 -0.9918 2806 -7.6624 -25.2080 49.5181) 2807 #( 31.3810 0.1400 47.5810) ; P 2808 #( 29.9860 0.6630 47.6290) ; O1P 2809 #( 31.7210 -0.6460 48.8090) ; O2P 2810 #( 32.4940 1.2540 47.2740) ; O5* 2811 #( 32.1610 2.2370 46.2560) ; C5* 2812 #( 31.2986 2.8190 46.5812) ; H5* 2813 #( 32.0980 1.7468 45.2845) ; H5** 2814 #( 33.3476 3.1959 46.1947) ; C4* 2815 #( 33.2668 3.8958 45.3630) ; H4* 2816 #( 33.3799 3.9183 47.4216) ; O4* 2817 #( 34.6515 3.7222 48.0398) ; C1* 2818 #( 35.2947 4.5412 47.7180) ; H1* 2819 #( 35.1756 2.4228 47.4827) ; C2* 2820 #( 34.6778 1.5937 47.9856) ; H2** 2821 #( 36.5631 2.2672 47.4798) ; O2* 2822 #( 37.0163 2.6579 48.2305) ; H2* 2823 #( 34.6953 2.5043 46.0448) ; C3* 2824 #( 34.5444 1.4917 45.6706) ; H3* 2825 #( 35.6679 3.3009 45.3487) ; O3* 2826 #( 37.4804 4.0914 52.2559) ; N1 2827 #( 36.9670 4.1312 49.9281) ; N3 2828 #( 37.8045 4.2519 50.9550) ; C2 2829 #( 35.7171 3.8264 50.3222) ; C4 2830 #( 35.2668 3.6420 51.6115) ; C5 2831 #( 36.2037 3.7829 52.6706) ; C6 2832 rG 2833 #( 39.0869 4.5552 50.7092) ; N2 2834 #( 33.9075 3.3338 51.6102) ; N7 2835 #( 34.6126 3.6358 49.5108) ; N9 2836 #( 33.5805 3.3442 50.3425) ; C8 2837 #( 35.9958 3.6512 53.8724) ; O6 2838 #( 38.2106 4.2053 52.9295) ; H1 2839 #( 39.8218 4.6863 51.3896) ; H21 2840 #( 39.3420 4.6857 49.7407) ; H22 2841 #( 32.5194 3.1070 50.2664) ; H8 2842 )) 2843 2844(define rU* 2845 (nuc-const 2846 #( -0.0109 0.5907 0.8068 ; dgf-base-tfo 2847 0.2217 -0.7853 0.5780 2848 0.9751 0.1852 -0.1224 2849 -1.4225 -11.0956 -2.5217) 2850 #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo 2851 0.0649 0.4366 -0.8973 2852 0.5521 -0.7648 -0.3322 2853 1.6833 6.8060 -7.0011) 2854 #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo 2855 -0.4628 -0.6450 -0.6082 2856 0.8168 -0.0436 -0.5753 2857 -6.8179 -3.9778 -5.9887) 2858 #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo 2859 0.8103 -0.5790 0.0906 2860 -0.0255 -0.1894 -0.9816 2861 6.1203 -7.1051 3.1984) 2862 #( 2.6760 -8.4960 3.2880) ; P 2863 #( 1.4950 -7.6230 3.4770) ; O1P 2864 #( 2.9490 -9.4640 4.3740) ; O2P 2865 #( 3.9730 -7.5950 3.0340) ; O5* 2866 #( 5.2430 -8.2420 2.8260) ; C5* 2867 #( 5.1974 -8.8497 1.9223) ; H5* 2868 #( 5.5548 -8.7348 3.7469) ; H5** 2869 #( 6.3140 -7.2060 2.5510) ; C4* 2870 #( 5.8744 -6.2116 2.4731) ; H4* 2871 #( 7.2798 -7.2260 3.6420) ; O4* 2872 #( 8.5733 -6.9410 3.1329) ; C1* 2873 #( 8.9047 -6.0374 3.6446) ; H1* 2874 #( 8.4429 -6.6596 1.6327) ; C2* 2875 #( 9.2880 -7.1071 1.1096) ; H2** 2876 #( 8.2502 -5.2799 1.4754) ; O2* 2877 #( 8.7676 -4.7284 2.0667) ; H2* 2878 #( 7.1642 -7.4416 1.3021) ; C3* 2879 #( 7.4125 -8.5002 1.2260) ; H3* 2880 #( 6.5160 -6.9772 0.1267) ; O3* 2881 #( 9.4531 -8.1107 3.4087) ; N1 2882 #( 11.5931 -9.0015 3.6357) ; N3 2883 #( 10.8101 -7.8950 3.3748) ; C2 2884 #( 11.1439 -10.2744 3.9206) ; C4 2885 #( 9.7056 -10.4026 3.9332) ; C5 2886 #( 8.9192 -9.3419 3.6833) ; C6 2887 rU 2888 #( 11.3013 -6.8063 3.1326) ; O2 2889 #( 11.9431 -11.1876 4.1375) ; O4 2890 #( 12.5840 -8.8673 3.6158) ; H3 2891 #( 9.2891 -11.2898 4.1313) ; H5 2892 #( 7.9263 -9.4537 3.6977) ; H6 2893 )) 2894 2895 2896 2897; -- PARTIAL INSTANTIATIONS --------------------------------------------------- 2898 2899(define (make-var id tfo nuc) 2900 (vector id tfo nuc)) 2901 2902(define (var-id var) (vector-ref var 0)) 2903(define (var-id-set! var val) (vector-set! var 0 val)) 2904(define (var-tfo var) (vector-ref var 1)) 2905(define (var-tfo-set! var val) (vector-set! var 1 val)) 2906(define (var-nuc var) (vector-ref var 2)) 2907(define (var-nuc-set! var val) (vector-set! var 2 val)) 2908 2909(define (atom-pos atom var) 2910 (tfo-apply (var-tfo var) (atom (var-nuc var)))) 2911 2912(define (get-var id lst) 2913 (let ((v (car lst))) 2914 (if (= id (var-id v)) 2915 v 2916 (get-var id (cdr lst))))) 2917 2918(define (make-relative-nuc tfo n) 2919 (cond ((rA? n) 2920 (make-rA 2921 (nuc-dgf-base-tfo n) 2922 (nuc-P-O3*-275-tfo n) 2923 (nuc-P-O3*-180-tfo n) 2924 (nuc-P-O3*-60-tfo n) 2925 (tfo-apply tfo (nuc-P n)) 2926 (tfo-apply tfo (nuc-O1P n)) 2927 (tfo-apply tfo (nuc-O2P n)) 2928 (tfo-apply tfo (nuc-O5* n)) 2929 (tfo-apply tfo (nuc-C5* n)) 2930 (tfo-apply tfo (nuc-H5* n)) 2931 (tfo-apply tfo (nuc-H5** n)) 2932 (tfo-apply tfo (nuc-C4* n)) 2933 (tfo-apply tfo (nuc-H4* n)) 2934 (tfo-apply tfo (nuc-O4* n)) 2935 (tfo-apply tfo (nuc-C1* n)) 2936 (tfo-apply tfo (nuc-H1* n)) 2937 (tfo-apply tfo (nuc-C2* n)) 2938 (tfo-apply tfo (nuc-H2** n)) 2939 (tfo-apply tfo (nuc-O2* n)) 2940 (tfo-apply tfo (nuc-H2* n)) 2941 (tfo-apply tfo (nuc-C3* n)) 2942 (tfo-apply tfo (nuc-H3* n)) 2943 (tfo-apply tfo (nuc-O3* n)) 2944 (tfo-apply tfo (nuc-N1 n)) 2945 (tfo-apply tfo (nuc-N3 n)) 2946 (tfo-apply tfo (nuc-C2 n)) 2947 (tfo-apply tfo (nuc-C4 n)) 2948 (tfo-apply tfo (nuc-C5 n)) 2949 (tfo-apply tfo (nuc-C6 n)) 2950 (tfo-apply tfo (rA-N6 n)) 2951 (tfo-apply tfo (rA-N7 n)) 2952 (tfo-apply tfo (rA-N9 n)) 2953 (tfo-apply tfo (rA-C8 n)) 2954 (tfo-apply tfo (rA-H2 n)) 2955 (tfo-apply tfo (rA-H61 n)) 2956 (tfo-apply tfo (rA-H62 n)) 2957 (tfo-apply tfo (rA-H8 n)))) 2958 ((rC? n) 2959 (make-rC 2960 (nuc-dgf-base-tfo n) 2961 (nuc-P-O3*-275-tfo n) 2962 (nuc-P-O3*-180-tfo n) 2963 (nuc-P-O3*-60-tfo n) 2964 (tfo-apply tfo (nuc-P n)) 2965 (tfo-apply tfo (nuc-O1P n)) 2966 (tfo-apply tfo (nuc-O2P n)) 2967 (tfo-apply tfo (nuc-O5* n)) 2968 (tfo-apply tfo (nuc-C5* n)) 2969 (tfo-apply tfo (nuc-H5* n)) 2970 (tfo-apply tfo (nuc-H5** n)) 2971 (tfo-apply tfo (nuc-C4* n)) 2972 (tfo-apply tfo (nuc-H4* n)) 2973 (tfo-apply tfo (nuc-O4* n)) 2974 (tfo-apply tfo (nuc-C1* n)) 2975 (tfo-apply tfo (nuc-H1* n)) 2976 (tfo-apply tfo (nuc-C2* n)) 2977 (tfo-apply tfo (nuc-H2** n)) 2978 (tfo-apply tfo (nuc-O2* n)) 2979 (tfo-apply tfo (nuc-H2* n)) 2980 (tfo-apply tfo (nuc-C3* n)) 2981 (tfo-apply tfo (nuc-H3* n)) 2982 (tfo-apply tfo (nuc-O3* n)) 2983 (tfo-apply tfo (nuc-N1 n)) 2984 (tfo-apply tfo (nuc-N3 n)) 2985 (tfo-apply tfo (nuc-C2 n)) 2986 (tfo-apply tfo (nuc-C4 n)) 2987 (tfo-apply tfo (nuc-C5 n)) 2988 (tfo-apply tfo (nuc-C6 n)) 2989 (tfo-apply tfo (rC-N4 n)) 2990 (tfo-apply tfo (rC-O2 n)) 2991 (tfo-apply tfo (rC-H41 n)) 2992 (tfo-apply tfo (rC-H42 n)) 2993 (tfo-apply tfo (rC-H5 n)) 2994 (tfo-apply tfo (rC-H6 n)))) 2995 ((rG? n) 2996 (make-rG 2997 (nuc-dgf-base-tfo n) 2998 (nuc-P-O3*-275-tfo n) 2999 (nuc-P-O3*-180-tfo n) 3000 (nuc-P-O3*-60-tfo n) 3001 (tfo-apply tfo (nuc-P n)) 3002 (tfo-apply tfo (nuc-O1P n)) 3003 (tfo-apply tfo (nuc-O2P n)) 3004 (tfo-apply tfo (nuc-O5* n)) 3005 (tfo-apply tfo (nuc-C5* n)) 3006 (tfo-apply tfo (nuc-H5* n)) 3007 (tfo-apply tfo (nuc-H5** n)) 3008 (tfo-apply tfo (nuc-C4* n)) 3009 (tfo-apply tfo (nuc-H4* n)) 3010 (tfo-apply tfo (nuc-O4* n)) 3011 (tfo-apply tfo (nuc-C1* n)) 3012 (tfo-apply tfo (nuc-H1* n)) 3013 (tfo-apply tfo (nuc-C2* n)) 3014 (tfo-apply tfo (nuc-H2** n)) 3015 (tfo-apply tfo (nuc-O2* n)) 3016 (tfo-apply tfo (nuc-H2* n)) 3017 (tfo-apply tfo (nuc-C3* n)) 3018 (tfo-apply tfo (nuc-H3* n)) 3019 (tfo-apply tfo (nuc-O3* n)) 3020 (tfo-apply tfo (nuc-N1 n)) 3021 (tfo-apply tfo (nuc-N3 n)) 3022 (tfo-apply tfo (nuc-C2 n)) 3023 (tfo-apply tfo (nuc-C4 n)) 3024 (tfo-apply tfo (nuc-C5 n)) 3025 (tfo-apply tfo (nuc-C6 n)) 3026 (tfo-apply tfo (rG-N2 n)) 3027 (tfo-apply tfo (rG-N7 n)) 3028 (tfo-apply tfo (rG-N9 n)) 3029 (tfo-apply tfo (rG-C8 n)) 3030 (tfo-apply tfo (rG-O6 n)) 3031 (tfo-apply tfo (rG-H1 n)) 3032 (tfo-apply tfo (rG-H21 n)) 3033 (tfo-apply tfo (rG-H22 n)) 3034 (tfo-apply tfo (rG-H8 n)))) 3035 (else 3036 (make-rU 3037 (nuc-dgf-base-tfo n) 3038 (nuc-P-O3*-275-tfo n) 3039 (nuc-P-O3*-180-tfo n) 3040 (nuc-P-O3*-60-tfo n) 3041 (tfo-apply tfo (nuc-P n)) 3042 (tfo-apply tfo (nuc-O1P n)) 3043 (tfo-apply tfo (nuc-O2P n)) 3044 (tfo-apply tfo (nuc-O5* n)) 3045 (tfo-apply tfo (nuc-C5* n)) 3046 (tfo-apply tfo (nuc-H5* n)) 3047 (tfo-apply tfo (nuc-H5** n)) 3048 (tfo-apply tfo (nuc-C4* n)) 3049 (tfo-apply tfo (nuc-H4* n)) 3050 (tfo-apply tfo (nuc-O4* n)) 3051 (tfo-apply tfo (nuc-C1* n)) 3052 (tfo-apply tfo (nuc-H1* n)) 3053 (tfo-apply tfo (nuc-C2* n)) 3054 (tfo-apply tfo (nuc-H2** n)) 3055 (tfo-apply tfo (nuc-O2* n)) 3056 (tfo-apply tfo (nuc-H2* n)) 3057 (tfo-apply tfo (nuc-C3* n)) 3058 (tfo-apply tfo (nuc-H3* n)) 3059 (tfo-apply tfo (nuc-O3* n)) 3060 (tfo-apply tfo (nuc-N1 n)) 3061 (tfo-apply tfo (nuc-N3 n)) 3062 (tfo-apply tfo (nuc-C2 n)) 3063 (tfo-apply tfo (nuc-C4 n)) 3064 (tfo-apply tfo (nuc-C5 n)) 3065 (tfo-apply tfo (nuc-C6 n)) 3066 (tfo-apply tfo (rU-O2 n)) 3067 (tfo-apply tfo (rU-O4 n)) 3068 (tfo-apply tfo (rU-H3 n)) 3069 (tfo-apply tfo (rU-H5 n)) 3070 (tfo-apply tfo (rU-H6 n)))))) 3071 3072; -- SEARCH ------------------------------------------------------------------- 3073 3074; Sequential backtracking algorithm 3075 3076(define (search partial-inst domains constraint?) 3077 (if (null? domains) 3078 (list partial-inst) 3079 (let ((remaining-domains (cdr domains))) 3080 3081 (define (try-assignments lst) 3082 (if (null? lst) 3083 '() 3084 (let ((var (car lst))) 3085 (if (constraint? var partial-inst) 3086 (let* ((subsols1 3087 (search 3088 (cons var partial-inst) 3089 remaining-domains 3090 constraint?)) 3091 (subsols2 3092 (try-assignments (cdr lst)))) 3093 (append subsols1 subsols2)) 3094 (try-assignments (cdr lst)))))) 3095 3096 (try-assignments ((car domains) partial-inst))))) 3097 3098; -- DOMAINS ------------------------------------------------------------------ 3099 3100; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG 3101; 3102; Secondary structure: strand A CUGCCACGUCUG 3103; |||||||||||| 3104; GACGGUGCAGAC strand B 3105; 3106; Tertiary structure: 3107; 3108; 5' end of strand A C1----G12 3' end of strand B 3109; U2-------A11 3110; G3-------C10 3111; C4-----G9 3112; C5---G8 3113; A6 3114; G6-C7 3115; C5----G8 3116; A4-------U9 3117; G3--------C10 3118; A2-------U11 3119; 5' end of strand B C1----G12 3' end of strand A 3120; 3121; "helix", "stacked" and "connected" describe the spatial relationship 3122; between two consecutive nucleotides. E.g. the nucleotides C1 and U2 3123; from the strand A. 3124; 3125; "wc" (stands for Watson-Crick and is a type of base-pairing), 3126; and "wc-dumas" describe the spatial relationship between 3127; nucleotides from two chains that are growing in opposite directions. 3128; E.g. the nucleotides C1 from strand A and G12 from strand B. 3129 3130; Dynamic Domains 3131 3132; Given, 3133; "ref" a nucleotide which is already positioned, 3134; "nuc" the nucleotide to be placed, 3135; and "tfo" a transformation matrix which expresses the desired 3136; relationship between "ref" and "nuc", 3137; the function "dgf-base" computes the transformation matrix that 3138; places the nucleotide "nuc" in the given relationship to "ref". 3139 3140(define (dgf-base tfo ref nuc) 3141 (let* ((ref-nuc (var-nuc ref)) 3142 (align 3143 (tfo-inv-ortho 3144 (cond ((rA? ref-nuc) 3145 (tfo-align (atom-pos nuc-C1* ref) 3146 (atom-pos rA-N9 ref) 3147 (atom-pos nuc-C4 ref))) 3148 ((rC? ref-nuc) 3149 (tfo-align (atom-pos nuc-C1* ref) 3150 (atom-pos nuc-N1 ref) 3151 (atom-pos nuc-C2 ref))) 3152 ((rG? ref-nuc) 3153 (tfo-align (atom-pos nuc-C1* ref) 3154 (atom-pos rG-N9 ref) 3155 (atom-pos nuc-C4 ref))) 3156 (else 3157 (tfo-align (atom-pos nuc-C1* ref) 3158 (atom-pos nuc-N1 ref) 3159 (atom-pos nuc-C2 ref))))))) 3160 (tfo-combine (nuc-dgf-base-tfo nuc) 3161 (tfo-combine tfo align)))) 3162 3163; Placement of first nucleotide. 3164 3165(define (reference nuc i) 3166 (lambda (partial-inst) 3167 (list (make-var i tfo-id nuc)))) 3168 3169; The transformation matrix for wc is from: 3170; 3171; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal 3172; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol. 3173; Struct. & Dynamics 6(6):1189-1202. 3174 3175(define wc-tfo 3176 (FLOATvector-const 3177 -1.0000 0.0028 -0.0019 3178 0.0028 0.3468 -0.9379 3179 -0.0019 -0.9379 -0.3468 3180 -0.0080 6.0730 8.7208)) 3181 3182(define (wc nuc i j) 3183 (lambda (partial-inst) 3184 (let* ((ref (get-var j partial-inst)) 3185 (tfo (dgf-base wc-tfo ref nuc))) 3186 (list (make-var i tfo nuc))))) 3187 3188(define wc-Dumas-tfo 3189 (FLOATvector-const 3190 -0.9737 -0.1834 0.1352 3191 -0.1779 0.2417 -0.9539 3192 0.1422 -0.9529 -0.2679 3193 0.4837 6.2649 8.0285)) 3194 3195(define (wc-Dumas nuc i j) 3196 (lambda (partial-inst) 3197 (let* ((ref (get-var j partial-inst)) 3198 (tfo (dgf-base wc-Dumas-tfo ref nuc))) 3199 (list (make-var i tfo nuc))))) 3200 3201(define helix5*-tfo 3202 (FLOATvector-const 3203 0.9886 -0.0961 0.1156 3204 0.1424 0.8452 -0.5152 3205 -0.0482 0.5258 0.8492 3206 -3.8737 0.5480 3.8024)) 3207 3208(define (helix5* nuc i j) 3209 (lambda (partial-inst) 3210 (let* ((ref (get-var j partial-inst)) 3211 (tfo (dgf-base helix5*-tfo ref nuc))) 3212 (list (make-var i tfo nuc))))) 3213 3214(define helix3*-tfo 3215 (FLOATvector-const 3216 0.9886 0.1424 -0.0482 3217 -0.0961 0.8452 0.5258 3218 0.1156 -0.5152 0.8492 3219 3.4426 2.0474 -3.7042)) 3220 3221(define (helix3* nuc i j) 3222 (lambda (partial-inst) 3223 (let* ((ref (get-var j partial-inst)) 3224 (tfo (dgf-base helix3*-tfo ref nuc))) 3225 (list (make-var i tfo nuc))))) 3226 3227(define G37-A38-tfo 3228 (FLOATvector-const 3229 0.9991 0.0164 -0.0387 3230 -0.0375 0.7616 -0.6470 3231 0.0189 0.6478 0.7615 3232 -3.3018 0.9975 2.5585)) 3233 3234(define (G37-A38 nuc i j) 3235 (lambda (partial-inst) 3236 (let* ((ref (get-var j partial-inst)) 3237 (tfo (dgf-base G37-A38-tfo ref nuc))) 3238 (make-var i tfo nuc)))) 3239 3240(define (stacked5* nuc i j) 3241 (lambda (partial-inst) 3242 (cons ((G37-A38 nuc i j) partial-inst) 3243 ((helix5* nuc i j) partial-inst)))) 3244 3245(define A38-G37-tfo 3246 (FLOATvector-const 3247 0.9991 -0.0375 0.0189 3248 0.0164 0.7616 0.6478 3249 -0.0387 -0.6470 0.7615 3250 3.3819 0.7718 -2.5321)) 3251 3252(define (A38-G37 nuc i j) 3253 (lambda (partial-inst) 3254 (let* ((ref (get-var j partial-inst)) 3255 (tfo (dgf-base A38-G37-tfo ref nuc))) 3256 (make-var i tfo nuc)))) 3257 3258(define (stacked3* nuc i j) 3259 (lambda (partial-inst) 3260 (cons ((A38-G37 nuc i j) partial-inst) 3261 ((helix3* nuc i j) partial-inst)))) 3262 3263(define (P-O3* nucs i j) 3264 (lambda (partial-inst) 3265 (let* ((ref (get-var j partial-inst)) 3266 (align 3267 (tfo-inv-ortho 3268 (tfo-align (atom-pos nuc-O3* ref) 3269 (atom-pos nuc-C3* ref) 3270 (atom-pos nuc-C4* ref))))) 3271 (let loop ((lst nucs) (domains '())) 3272 (if (null? lst) 3273 domains 3274 (let ((nuc (car lst))) 3275 (let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align)) 3276 (tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align)) 3277 (tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align))) 3278 (loop (cdr lst) 3279 (cons (make-var i tfo-60 nuc) 3280 (cons (make-var i tfo-180 nuc) 3281 (cons (make-var i tfo-275 nuc) domains))))))))))) 3282 3283; -- PROBLEM STATEMENT -------------------------------------------------------- 3284 3285; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c 3286 3287(define anticodon-domains 3288 (list 3289 (reference rC 27 ) 3290 (helix5* rC 28 27) 3291 (helix5* rA 29 28) 3292 (helix5* rG 30 29) 3293 (helix5* rA 31 30) 3294 (wc rU 39 31) 3295 (helix5* rC 40 39) 3296 (helix5* rU 41 40) 3297 (helix5* rG 42 41) 3298 (helix5* rG 43 42) 3299 (stacked3* rA 38 39) 3300 (stacked3* rG 37 38) 3301 (stacked3* rA 36 37) 3302 (stacked3* rA 35 36) 3303 (stacked3* rG 34 35);<-. Distance 3304 (P-O3* rCs 32 31); | Constraint 3305 (P-O3* rUs 33 32);<-' 3.0 Angstroms 3306 )) 3307 3308; Anticodon constraint 3309 3310(define (anticodon-constraint? v partial-inst) 3311 (if (= (var-id v) 33) 3312 (let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34 3313 (o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33 3314 (FLOAT<= (pt-dist p o3*) 3.0)) ; check distance 3315 #t)) 3316 3317(define (anticodon) 3318 (search '() anticodon-domains anticodon-constraint?)) 3319 3320; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b 3321 3322(define pseudoknot-domains 3323 (list 3324 (reference rA 23 ) 3325 (wc-Dumas rU 8 23) 3326 (helix3* rG 22 23) 3327 (wc-Dumas rC 9 22) 3328 (helix3* rG 21 22) 3329 (wc-Dumas rC 10 21) 3330 (helix3* rC 20 21) 3331 (wc-Dumas rG 11 20) 3332 (helix3* rU* 19 20);<-. 3333 (wc-Dumas rA 12 19); | Distance 3334; ; | Constraint 3335; Helix 1 ; | 4.0 Angstroms 3336 (helix3* rC 3 19); | 3337 (wc-Dumas rG 13 3); | 3338 (helix3* rC 2 3); | 3339 (wc-Dumas rG 14 2); | 3340 (helix3* rC 1 2); | 3341 (wc-Dumas rG* 15 1); | 3342; ; | 3343; L2 LOOP ; | 3344 (P-O3* rUs 16 15); | 3345 (P-O3* rCs 17 16); | 3346 (P-O3* rAs 18 17);<-' 3347; 3348; L1 LOOP 3349 (helix3* rU 7 8);<-. 3350 (P-O3* rCs 4 3); | Constraint 3351 (stacked5* rU 5 4); | 4.5 Angstroms 3352 (stacked5* rC 6 5);<-' 3353 )) 3354 3355; Pseudoknot constraint 3356 3357(define (pseudoknot-constraint? v partial-inst) 3358 (case (var-id v) 3359 ((18) 3360 (let ((p (atom-pos nuc-P (get-var 19 partial-inst))) 3361 (o3* (atom-pos nuc-O3* v))) 3362 (FLOAT<= (pt-dist p o3*) 4.0))) 3363 ((6) 3364 (let ((p (atom-pos nuc-P (get-var 7 partial-inst))) 3365 (o3* (atom-pos nuc-O3* v))) 3366 (FLOAT<= (pt-dist p o3*) 4.5))) 3367 (else 3368 #t))) 3369 3370(define (pseudoknot) 3371 (search '() pseudoknot-domains pseudoknot-constraint?)) 3372 3373; -- TESTING ----------------------------------------------------------------- 3374 3375(define (list-of-atoms n) 3376 (append (list-of-common-atoms n) 3377 (list-of-specific-atoms n))) 3378 3379(define (list-of-common-atoms n) 3380 (list 3381 (nuc-P n) 3382 (nuc-O1P n) 3383 (nuc-O2P n) 3384 (nuc-O5* n) 3385 (nuc-C5* n) 3386 (nuc-H5* n) 3387 (nuc-H5** n) 3388 (nuc-C4* n) 3389 (nuc-H4* n) 3390 (nuc-O4* n) 3391 (nuc-C1* n) 3392 (nuc-H1* n) 3393 (nuc-C2* n) 3394 (nuc-H2** n) 3395 (nuc-O2* n) 3396 (nuc-H2* n) 3397 (nuc-C3* n) 3398 (nuc-H3* n) 3399 (nuc-O3* n) 3400 (nuc-N1 n) 3401 (nuc-N3 n) 3402 (nuc-C2 n) 3403 (nuc-C4 n) 3404 (nuc-C5 n) 3405 (nuc-C6 n))) 3406 3407(define (list-of-specific-atoms n) 3408 (cond ((rA? n) 3409 (list 3410 (rA-N6 n) 3411 (rA-N7 n) 3412 (rA-N9 n) 3413 (rA-C8 n) 3414 (rA-H2 n) 3415 (rA-H61 n) 3416 (rA-H62 n) 3417 (rA-H8 n))) 3418 ((rC? n) 3419 (list 3420 (rC-N4 n) 3421 (rC-O2 n) 3422 (rC-H41 n) 3423 (rC-H42 n) 3424 (rC-H5 n) 3425 (rC-H6 n))) 3426 ((rG? n) 3427 (list 3428 (rG-N2 n) 3429 (rG-N7 n) 3430 (rG-N9 n) 3431 (rG-C8 n) 3432 (rG-O6 n) 3433 (rG-H1 n) 3434 (rG-H21 n) 3435 (rG-H22 n) 3436 (rG-H8 n))) 3437 (else 3438 (list 3439 (rU-O2 n) 3440 (rU-O4 n) 3441 (rU-H3 n) 3442 (rU-H5 n) 3443 (rU-H6 n))))) 3444 3445(define (var-most-distant-atom v) 3446 3447 (define (distance pos) 3448 (let ((abs-pos (tfo-apply (var-tfo v) pos))) 3449 (let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos))) 3450 (FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z)))))) 3451 3452 (maximum (map distance (list-of-atoms (var-nuc v))))) 3453 3454(define (sol-most-distant-atom s) 3455 (maximum (map var-most-distant-atom s))) 3456 3457(define (most-distant-atom sols) 3458 (maximum (map sol-most-distant-atom sols))) 3459 3460(define (maximum lst) 3461 (let loop ((m (car lst)) (l (cdr lst))) 3462 (if (null? l) 3463 m 3464 (let ((x (car l))) 3465 (loop (if (FLOAT> x m) x m) (cdr l)))))) 3466 3467(define (run) 3468 (most-distant-atom (pseudoknot))) 3469 3470(define (main . args) 3471 (run-benchmark 3472 "nucleic" 3473 nucleic-iters 3474 (lambda (result) 3475 (and (number? result) 3476 (let ((x (FLOAT/ result 33.797594890762724))) 3477 (and (FLOAT> x 0.999999) (FLOAT< x 1.000001))))) 3478 (lambda () (lambda () (run))))) 3479