3479 lines
123 KiB
Scheme
3479 lines
123 KiB
Scheme
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;;; NUCLEIC -- 3D structure determination of a nucleic acid.
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; Author: Marc Feeley (feeley@iro.umontreal.ca)
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;
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; Last modified: January 27, 1996
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;
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; This program is a modified version of the program described in the paper:
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;
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; M. Feeley, M. Turcotte, G. Lapalme, "Using Multilisp for Solving
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; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D
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; Structure Determination" published in the journal "Lisp and Symbolic
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; Computation".
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;
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; The differences between this program and the original are described in
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; the paper:
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;
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; "???" published in the "Journal of Functional Programming".
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; -- MATH UTILITIES -----------------------------------------------------------
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(define constant-pi 3.14159265358979323846)
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(define constant-minus-pi -3.14159265358979323846)
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(define constant-pi/2 1.57079632679489661923)
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(define constant-minus-pi/2 -1.57079632679489661923)
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(define (math-atan2 y x)
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(cond ((FLOAT> x 0.0)
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(FLOATatan (FLOAT/ y x)))
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((FLOAT< y 0.0)
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(if (FLOAT= x 0.0)
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constant-minus-pi/2
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(FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi)))
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(else
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(if (FLOAT= x 0.0)
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constant-pi/2
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(FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi)))))
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; -- POINTS -------------------------------------------------------------------
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(define (make-pt x y z)
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(FLOATvector x y z))
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(define (pt-x pt) (FLOATvector-ref pt 0))
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(define (pt-x-set! pt val) (FLOATvector-set! pt 0 val))
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(define (pt-y pt) (FLOATvector-ref pt 1))
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(define (pt-y-set! pt val) (FLOATvector-set! pt 1 val))
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(define (pt-z pt) (FLOATvector-ref pt 2))
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(define (pt-z-set! pt val) (FLOATvector-set! pt 2 val))
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(define (pt-sub p1 p2)
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(make-pt (FLOAT- (pt-x p1) (pt-x p2))
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(FLOAT- (pt-y p1) (pt-y p2))
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(FLOAT- (pt-z p1) (pt-z p2))))
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(define (pt-dist p1 p2)
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(let ((dx (FLOAT- (pt-x p1) (pt-x p2)))
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(dy (FLOAT- (pt-y p1) (pt-y p2)))
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(dz (FLOAT- (pt-z p1) (pt-z p2))))
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(FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz)))))
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(define (pt-phi p)
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(let* ((x (pt-x p))
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(y (pt-y p))
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(z (pt-z p))
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(b (math-atan2 x z)))
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(math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y)))
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(define (pt-theta p)
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(math-atan2 (pt-x p) (pt-z p)))
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; -- COORDINATE TRANSFORMATIONS -----------------------------------------------
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; The notation for the transformations follows "Paul, R.P. (1981) Robot
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; Manipulators. MIT Press." with the exception that our transformation
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; matrices don't have the perspective terms and are the transpose of
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; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
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; Solid Modeling, Computer Science Press" Appendix A.
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;
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; The components of a transformation matrix are named like this:
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;
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; a b c
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; d e f
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; g h i
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; tx ty tz
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;
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; The components tx, ty, and tz are the translation vector.
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(define (make-tfo a b c d e f g h i tx ty tz)
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(FLOATvector a b c d e f g h i tx ty tz))
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(define (tfo-a tfo) (FLOATvector-ref tfo 0))
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(define (tfo-a-set! tfo val) (FLOATvector-set! tfo 0 val))
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(define (tfo-b tfo) (FLOATvector-ref tfo 1))
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(define (tfo-b-set! tfo val) (FLOATvector-set! tfo 1 val))
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(define (tfo-c tfo) (FLOATvector-ref tfo 2))
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(define (tfo-c-set! tfo val) (FLOATvector-set! tfo 2 val))
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(define (tfo-d tfo) (FLOATvector-ref tfo 3))
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(define (tfo-d-set! tfo val) (FLOATvector-set! tfo 3 val))
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(define (tfo-e tfo) (FLOATvector-ref tfo 4))
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(define (tfo-e-set! tfo val) (FLOATvector-set! tfo 4 val))
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(define (tfo-f tfo) (FLOATvector-ref tfo 5))
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(define (tfo-f-set! tfo val) (FLOATvector-set! tfo 5 val))
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(define (tfo-g tfo) (FLOATvector-ref tfo 6))
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(define (tfo-g-set! tfo val) (FLOATvector-set! tfo 6 val))
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(define (tfo-h tfo) (FLOATvector-ref tfo 7))
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(define (tfo-h-set! tfo val) (FLOATvector-set! tfo 7 val))
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(define (tfo-i tfo) (FLOATvector-ref tfo 8))
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(define (tfo-i-set! tfo val) (FLOATvector-set! tfo 8 val))
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(define (tfo-tx tfo) (FLOATvector-ref tfo 9))
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(define (tfo-tx-set! tfo val) (FLOATvector-set! tfo 9 val))
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(define (tfo-ty tfo) (FLOATvector-ref tfo 10))
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(define (tfo-ty-set! tfo val) (FLOATvector-set! tfo 10 val))
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(define (tfo-tz tfo) (FLOATvector-ref tfo 11))
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(define (tfo-tz-set! tfo val) (FLOATvector-set! tfo 11 val))
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(define tfo-id ; the identity transformation matrix
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(FLOATvector-const
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1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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0.0 0.0 0.0))
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; The function "tfo-apply" multiplies a transformation matrix, tfo, by a
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; point vector, p. The result is a new point.
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(define (tfo-apply tfo p)
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(let ((x (pt-x p))
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(y (pt-y p))
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(z (pt-z p)))
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(make-pt
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(FLOAT+ (FLOAT* x (tfo-a tfo))
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(FLOAT* y (tfo-d tfo))
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(FLOAT* z (tfo-g tfo))
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(tfo-tx tfo))
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(FLOAT+ (FLOAT* x (tfo-b tfo))
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(FLOAT* y (tfo-e tfo))
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(FLOAT* z (tfo-h tfo))
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(tfo-ty tfo))
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(FLOAT+ (FLOAT* x (tfo-c tfo))
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(FLOAT* y (tfo-f tfo))
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(FLOAT* z (tfo-i tfo))
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(tfo-tz tfo)))))
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; The function "tfo-combine" multiplies two transformation matrices A and B.
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; The result is a new matrix which cumulates the transformations described
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; by A and B.
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(define (tfo-combine A B)
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(make-tfo
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(FLOAT+ (FLOAT* (tfo-a A) (tfo-a B))
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(FLOAT* (tfo-b A) (tfo-d B))
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(FLOAT* (tfo-c A) (tfo-g B)))
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(FLOAT+ (FLOAT* (tfo-a A) (tfo-b B))
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(FLOAT* (tfo-b A) (tfo-e B))
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(FLOAT* (tfo-c A) (tfo-h B)))
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(FLOAT+ (FLOAT* (tfo-a A) (tfo-c B))
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(FLOAT* (tfo-b A) (tfo-f B))
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(FLOAT* (tfo-c A) (tfo-i B)))
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(FLOAT+ (FLOAT* (tfo-d A) (tfo-a B))
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(FLOAT* (tfo-e A) (tfo-d B))
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(FLOAT* (tfo-f A) (tfo-g B)))
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(FLOAT+ (FLOAT* (tfo-d A) (tfo-b B))
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(FLOAT* (tfo-e A) (tfo-e B))
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(FLOAT* (tfo-f A) (tfo-h B)))
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(FLOAT+ (FLOAT* (tfo-d A) (tfo-c B))
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(FLOAT* (tfo-e A) (tfo-f B))
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(FLOAT* (tfo-f A) (tfo-i B)))
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(FLOAT+ (FLOAT* (tfo-g A) (tfo-a B))
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(FLOAT* (tfo-h A) (tfo-d B))
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(FLOAT* (tfo-i A) (tfo-g B)))
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(FLOAT+ (FLOAT* (tfo-g A) (tfo-b B))
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(FLOAT* (tfo-h A) (tfo-e B))
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(FLOAT* (tfo-i A) (tfo-h B)))
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(FLOAT+ (FLOAT* (tfo-g A) (tfo-c B))
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(FLOAT* (tfo-h A) (tfo-f B))
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(FLOAT* (tfo-i A) (tfo-i B)))
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(FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B))
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(FLOAT* (tfo-ty A) (tfo-d B))
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(FLOAT* (tfo-tz A) (tfo-g B))
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(tfo-tx B))
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(FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B))
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(FLOAT* (tfo-ty A) (tfo-e B))
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(FLOAT* (tfo-tz A) (tfo-h B))
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(tfo-ty B))
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(FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B))
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(FLOAT* (tfo-ty A) (tfo-f B))
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(FLOAT* (tfo-tz A) (tfo-i B))
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(tfo-tz B))))
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; The function "tfo-inv-ortho" computes the inverse of a homogeneous
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; transformation matrix.
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(define (tfo-inv-ortho tfo)
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(let* ((tx (tfo-tx tfo))
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(ty (tfo-ty tfo))
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(tz (tfo-tz tfo)))
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(make-tfo
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(tfo-a tfo) (tfo-d tfo) (tfo-g tfo)
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(tfo-b tfo) (tfo-e tfo) (tfo-h tfo)
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(tfo-c tfo) (tfo-f tfo) (tfo-i tfo)
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(FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx)
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(FLOAT* (tfo-b tfo) ty)
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(FLOAT* (tfo-c tfo) tz)))
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(FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx)
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(FLOAT* (tfo-e tfo) ty)
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(FLOAT* (tfo-f tfo) tz)))
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(FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx)
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(FLOAT* (tfo-h tfo) ty)
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(FLOAT* (tfo-i tfo) tz))))))
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; Given three points p1, p2, and p3, the function "tfo-align" computes
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; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
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; mapped to the Y axis and p3 gets mapped to the YZ plane.
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(define (tfo-align p1 p2 p3)
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(let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1))
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(x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3))
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(x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1))
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(rotpY (pt-sub p2 p1))
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(Phi (pt-phi rotpY))
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(Theta (pt-theta rotpY))
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(sinP (FLOATsin Phi))
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(sinT (FLOATsin Theta))
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(cosP (FLOATcos Phi))
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(cosT (FLOATcos Theta))
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(sinPsinT (FLOAT* sinP sinT))
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(sinPcosT (FLOAT* sinP cosT))
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(cosPsinT (FLOAT* cosP sinT))
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(cosPcosT (FLOAT* cosP cosT))
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(rotpZ
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(make-pt
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(FLOAT- (FLOAT* cosT x31)
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(FLOAT* sinT z31))
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(FLOAT+ (FLOAT* sinPsinT x31)
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(FLOAT* cosP y31)
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(FLOAT* sinPcosT z31))
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(FLOAT+ (FLOAT* cosPsinT x31)
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(FLOAT- (FLOAT* sinP y31))
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(FLOAT* cosPcosT z31))))
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(Rho (pt-theta rotpZ))
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(cosR (FLOATcos Rho))
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(sinR (FLOATsin Rho))
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(x (FLOAT+ (FLOAT- (FLOAT* x1 cosT))
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(FLOAT* z1 sinT)))
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(y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT))
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(FLOAT* y1 cosP))
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(FLOAT* z1 sinPcosT)))
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(z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT))
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(FLOAT* y1 sinP))
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(FLOAT* z1 cosPcosT))))
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(make-tfo
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(FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR))
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sinPsinT
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(FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR))
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(FLOAT* sinP sinR)
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cosP
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(FLOAT- (FLOAT* sinP cosR))
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(FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR))
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sinPcosT
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(FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR))
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(FLOAT- (FLOAT* x cosR) (FLOAT* z sinR))
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y
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(FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR)))))
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; -- NUCLEIC ACID CONFORMATIONS DATA BASE -------------------------------------
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; Numbering of atoms follows the paper:
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;
|
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; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
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; (1983) Abbreviations and Symbols for the Description of
|
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|
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; Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
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; 9-15.
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;
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; In the atom names, we have used "*" instead of "'".
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; Define part common to all 4 nucleotide types.
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(define (nuc-dgf-base-tfo nuc) (vector-ref nuc 0))
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(define (nuc-dgf-base-tfo-set! nuc val) (vector-set! nuc 0 val))
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(define (nuc-P-O3*-275-tfo nuc) (vector-ref nuc 1))
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(define (nuc-P-O3*-275-tfo-set! nuc val) (vector-set! nuc 1 val))
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(define (nuc-P-O3*-180-tfo nuc) (vector-ref nuc 2))
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(define (nuc-P-O3*-180-tfo-set! nuc val) (vector-set! nuc 2 val))
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(define (nuc-P-O3*-60-tfo nuc) (vector-ref nuc 3))
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(define (nuc-P-O3*-60-tfo-set! nuc val) (vector-set! nuc 3 val))
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(define (nuc-P nuc) (vector-ref nuc 4))
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(define (nuc-P-set! nuc val) (vector-set! nuc 4 val))
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(define (nuc-O1P nuc) (vector-ref nuc 5))
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(define (nuc-O1P-set! nuc val) (vector-set! nuc 5 val))
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(define (nuc-O2P nuc) (vector-ref nuc 6))
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(define (nuc-O2P-set! nuc val) (vector-set! nuc 6 val))
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(define (nuc-O5* nuc) (vector-ref nuc 7))
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(define (nuc-O5*-set! nuc val) (vector-set! nuc 7 val))
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(define (nuc-C5* nuc) (vector-ref nuc 8))
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(define (nuc-C5*-set! nuc val) (vector-set! nuc 8 val))
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(define (nuc-H5* nuc) (vector-ref nuc 9))
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(define (nuc-H5*-set! nuc val) (vector-set! nuc 9 val))
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(define (nuc-H5** nuc) (vector-ref nuc 10))
|
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|
|
(define (nuc-H5**-set! nuc val) (vector-set! nuc 10 val))
|
||
|
|
(define (nuc-C4* nuc) (vector-ref nuc 11))
|
||
|
|
(define (nuc-C4*-set! nuc val) (vector-set! nuc 11 val))
|
||
|
|
(define (nuc-H4* nuc) (vector-ref nuc 12))
|
||
|
|
(define (nuc-H4*-set! nuc val) (vector-set! nuc 12 val))
|
||
|
|
(define (nuc-O4* nuc) (vector-ref nuc 13))
|
||
|
|
(define (nuc-O4*-set! nuc val) (vector-set! nuc 13 val))
|
||
|
|
(define (nuc-C1* nuc) (vector-ref nuc 14))
|
||
|
|
(define (nuc-C1*-set! nuc val) (vector-set! nuc 14 val))
|
||
|
|
(define (nuc-H1* nuc) (vector-ref nuc 15))
|
||
|
|
(define (nuc-H1*-set! nuc val) (vector-set! nuc 15 val))
|
||
|
|
(define (nuc-C2* nuc) (vector-ref nuc 16))
|
||
|
|
(define (nuc-C2*-set! nuc val) (vector-set! nuc 16 val))
|
||
|
|
(define (nuc-H2** nuc) (vector-ref nuc 17))
|
||
|
|
(define (nuc-H2**-set! nuc val) (vector-set! nuc 17 val))
|
||
|
|
(define (nuc-O2* nuc) (vector-ref nuc 18))
|
||
|
|
(define (nuc-O2*-set! nuc val) (vector-set! nuc 18 val))
|
||
|
|
(define (nuc-H2* nuc) (vector-ref nuc 19))
|
||
|
|
(define (nuc-H2*-set! nuc val) (vector-set! nuc 19 val))
|
||
|
|
(define (nuc-C3* nuc) (vector-ref nuc 20))
|
||
|
|
(define (nuc-C3*-set! nuc val) (vector-set! nuc 20 val))
|
||
|
|
(define (nuc-H3* nuc) (vector-ref nuc 21))
|
||
|
|
(define (nuc-H3*-set! nuc val) (vector-set! nuc 21 val))
|
||
|
|
(define (nuc-O3* nuc) (vector-ref nuc 22))
|
||
|
|
(define (nuc-O3*-set! nuc val) (vector-set! nuc 22 val))
|
||
|
|
(define (nuc-N1 nuc) (vector-ref nuc 23))
|
||
|
|
(define (nuc-N1-set! nuc val) (vector-set! nuc 23 val))
|
||
|
|
(define (nuc-N3 nuc) (vector-ref nuc 24))
|
||
|
|
(define (nuc-N3-set! nuc val) (vector-set! nuc 24 val))
|
||
|
|
(define (nuc-C2 nuc) (vector-ref nuc 25))
|
||
|
|
(define (nuc-C2-set! nuc val) (vector-set! nuc 25 val))
|
||
|
|
(define (nuc-C4 nuc) (vector-ref nuc 26))
|
||
|
|
(define (nuc-C4-set! nuc val) (vector-set! nuc 26 val))
|
||
|
|
(define (nuc-C5 nuc) (vector-ref nuc 27))
|
||
|
|
(define (nuc-C5-set! nuc val) (vector-set! nuc 27 val))
|
||
|
|
(define (nuc-C6 nuc) (vector-ref nuc 28))
|
||
|
|
(define (nuc-C6-set! nuc val) (vector-set! nuc 28 val))
|
||
|
|
|
||
|
|
; Define remaining atoms for each nucleotide type.
|
||
|
|
|
||
|
|
(define (make-rA dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
N6 N7 N9 C8 H2 H61 H62 H8)
|
||
|
|
(vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
'rA N6 N7 N9 C8 H2 H61 H62 H8))
|
||
|
|
|
||
|
|
(define (rA? nuc) (eq? (vector-ref nuc 29) 'rA))
|
||
|
|
|
||
|
|
(define (rA-N6 nuc) (vector-ref nuc 30))
|
||
|
|
(define (rA-N6-set! nuc val) (vector-set! nuc 30 val))
|
||
|
|
(define (rA-N7 nuc) (vector-ref nuc 31))
|
||
|
|
(define (rA-N7-set! nuc val) (vector-set! nuc 31 val))
|
||
|
|
(define (rA-N9 nuc) (vector-ref nuc 32))
|
||
|
|
(define (rA-N9-set! nuc val) (vector-set! nuc 32 val))
|
||
|
|
(define (rA-C8 nuc) (vector-ref nuc 33))
|
||
|
|
(define (rA-C8-set! nuc val) (vector-set! nuc 33 val))
|
||
|
|
(define (rA-H2 nuc) (vector-ref nuc 34))
|
||
|
|
(define (rA-H2-set! nuc val) (vector-set! nuc 34 val))
|
||
|
|
(define (rA-H61 nuc) (vector-ref nuc 35))
|
||
|
|
(define (rA-H61-set! nuc val) (vector-set! nuc 35 val))
|
||
|
|
(define (rA-H62 nuc) (vector-ref nuc 36))
|
||
|
|
(define (rA-H62-set! nuc val) (vector-set! nuc 36 val))
|
||
|
|
(define (rA-H8 nuc) (vector-ref nuc 37))
|
||
|
|
(define (rA-H8-set! nuc val) (vector-set! nuc 37 val))
|
||
|
|
|
||
|
|
(define (make-rC dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
N4 O2 H41 H42 H5 H6)
|
||
|
|
(vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
'rC N4 O2 H41 H42 H5 H6))
|
||
|
|
|
||
|
|
(define (rC? nuc) (eq? (vector-ref nuc 29) 'rC))
|
||
|
|
|
||
|
|
(define (rC-N4 nuc) (vector-ref nuc 30))
|
||
|
|
(define (rC-N4-set! nuc val) (vector-set! nuc 30 val))
|
||
|
|
(define (rC-O2 nuc) (vector-ref nuc 31))
|
||
|
|
(define (rC-O2-set! nuc val) (vector-set! nuc 31 val))
|
||
|
|
(define (rC-H41 nuc) (vector-ref nuc 32))
|
||
|
|
(define (rC-H41-set! nuc val) (vector-set! nuc 32 val))
|
||
|
|
(define (rC-H42 nuc) (vector-ref nuc 33))
|
||
|
|
(define (rC-H42-set! nuc val) (vector-set! nuc 33 val))
|
||
|
|
(define (rC-H5 nuc) (vector-ref nuc 34))
|
||
|
|
(define (rC-H5-set! nuc val) (vector-set! nuc 34 val))
|
||
|
|
(define (rC-H6 nuc) (vector-ref nuc 35))
|
||
|
|
(define (rC-H6-set! nuc val) (vector-set! nuc 35 val))
|
||
|
|
|
||
|
|
(define (make-rG dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
N2 N7 N9 C8 O6 H1 H21 H22 H8)
|
||
|
|
(vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
'rG N2 N7 N9 C8 O6 H1 H21 H22 H8))
|
||
|
|
|
||
|
|
(define (rG? nuc) (eq? (vector-ref nuc 29) 'rG))
|
||
|
|
|
||
|
|
(define (rG-N2 nuc) (vector-ref nuc 30))
|
||
|
|
(define (rG-N2-set! nuc val) (vector-set! nuc 30 val))
|
||
|
|
(define (rG-N7 nuc) (vector-ref nuc 31))
|
||
|
|
(define (rG-N7-set! nuc val) (vector-set! nuc 31 val))
|
||
|
|
(define (rG-N9 nuc) (vector-ref nuc 32))
|
||
|
|
(define (rG-N9-set! nuc val) (vector-set! nuc 32 val))
|
||
|
|
(define (rG-C8 nuc) (vector-ref nuc 33))
|
||
|
|
(define (rG-C8-set! nuc val) (vector-set! nuc 33 val))
|
||
|
|
(define (rG-O6 nuc) (vector-ref nuc 34))
|
||
|
|
(define (rG-O6-set! nuc val) (vector-set! nuc 34 val))
|
||
|
|
(define (rG-H1 nuc) (vector-ref nuc 35))
|
||
|
|
(define (rG-H1-set! nuc val) (vector-set! nuc 35 val))
|
||
|
|
(define (rG-H21 nuc) (vector-ref nuc 36))
|
||
|
|
(define (rG-H21-set! nuc val) (vector-set! nuc 36 val))
|
||
|
|
(define (rG-H22 nuc) (vector-ref nuc 37))
|
||
|
|
(define (rG-H22-set! nuc val) (vector-set! nuc 37 val))
|
||
|
|
(define (rG-H8 nuc) (vector-ref nuc 38))
|
||
|
|
(define (rG-H8-set! nuc val) (vector-set! nuc 38 val))
|
||
|
|
|
||
|
|
(define (make-rU dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
O2 O4 H3 H5 H6)
|
||
|
|
(vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo
|
||
|
|
P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2*
|
||
|
|
H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6
|
||
|
|
'rU O2 O4 H3 H5 H6))
|
||
|
|
|
||
|
|
(define (rU? nuc) (eq? (vector-ref nuc 29) 'rU))
|
||
|
|
|
||
|
|
(define (rU-O2 nuc) (vector-ref nuc 30))
|
||
|
|
(define (rU-O2-set! nuc val) (vector-set! nuc 30 val))
|
||
|
|
(define (rU-O4 nuc) (vector-ref nuc 31))
|
||
|
|
(define (rU-O4-set! nuc val) (vector-set! nuc 31 val))
|
||
|
|
(define (rU-H3 nuc) (vector-ref nuc 32))
|
||
|
|
(define (rU-H3-set! nuc val) (vector-set! nuc 32 val))
|
||
|
|
(define (rU-H5 nuc) (vector-ref nuc 33))
|
||
|
|
(define (rU-H5-set! nuc val) (vector-set! nuc 33 val))
|
||
|
|
(define (rU-H6 nuc) (vector-ref nuc 34))
|
||
|
|
(define (rU-H6-set! nuc val) (vector-set! nuc 34 val))
|
||
|
|
|
||
|
|
; Database of nucleotide conformations:
|
||
|
|
|
||
|
|
(define rA
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
|
||
|
|
0.2679 -0.5509 -0.7904
|
||
|
|
0.9634 0.1517 0.2209
|
||
|
|
0.0073 8.4030 0.6232)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4550 8.2120 -2.8810) ; C5*
|
||
|
|
#( 5.4546 8.8508 -1.9978) ; H5*
|
||
|
|
#( 5.7588 8.6625 -3.8259) ; H5**
|
||
|
|
#( 6.4970 7.1480 -2.5980) ; C4*
|
||
|
|
#( 7.4896 7.5919 -2.5214) ; H4*
|
||
|
|
#( 6.1630 6.4860 -1.3440) ; O4*
|
||
|
|
#( 6.5400 5.1200 -1.4190) ; C1*
|
||
|
|
#( 7.2763 4.9681 -0.6297) ; H1*
|
||
|
|
#( 7.1940 4.8830 -2.7770) ; C2*
|
||
|
|
#( 6.8667 3.9183 -3.1647) ; H2**
|
||
|
|
#( 8.5860 5.0910 -2.6140) ; O2*
|
||
|
|
#( 8.9510 4.7626 -1.7890) ; H2*
|
||
|
|
#( 6.5720 6.0040 -3.6090) ; C3*
|
||
|
|
#( 5.5636 5.7066 -3.8966) ; H3*
|
||
|
|
#( 7.3801 6.3562 -4.7350) ; O3*
|
||
|
|
#( 4.7150 0.4910 -0.1360) ; N1
|
||
|
|
#( 6.3490 2.1730 -0.6020) ; N3
|
||
|
|
#( 5.9530 0.9650 -0.2670) ; C2
|
||
|
|
#( 5.2900 2.9790 -0.8260) ; C4
|
||
|
|
#( 3.9720 2.6390 -0.7330) ; C5
|
||
|
|
#( 3.6770 1.3160 -0.3660) ; C6
|
||
|
|
rA
|
||
|
|
#( 2.4280 0.8450 -0.2360) ; N6
|
||
|
|
#( 3.1660 3.7290 -1.0360) ; N7
|
||
|
|
#( 5.3170 4.2990 -1.1930) ; N9
|
||
|
|
#( 4.0100 4.6780 -1.2990) ; C8
|
||
|
|
#( 6.6890 0.1903 -0.0518) ; H2
|
||
|
|
#( 1.6470 1.4460 -0.4040) ; H61
|
||
|
|
#( 2.2780 -0.1080 -0.0280) ; H62
|
||
|
|
#( 3.4421 5.5744 -1.5482) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA01
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
|
||
|
|
0.2617 -0.5567 -0.7884
|
||
|
|
0.9651 0.1473 0.2164
|
||
|
|
0.0359 8.3929 0.5532)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4352 8.2183 -2.7757) ; C5*
|
||
|
|
#( 5.3830 8.7883 -1.8481) ; H5*
|
||
|
|
#( 5.7729 8.7436 -3.6691) ; H5**
|
||
|
|
#( 6.4830 7.1518 -2.5252) ; C4*
|
||
|
|
#( 7.4749 7.5972 -2.4482) ; H4*
|
||
|
|
#( 6.1626 6.4620 -1.2827) ; O4*
|
||
|
|
#( 6.5431 5.0992 -1.3905) ; C1*
|
||
|
|
#( 7.2871 4.9328 -0.6114) ; H1*
|
||
|
|
#( 7.1852 4.8935 -2.7592) ; C2*
|
||
|
|
#( 6.8573 3.9363 -3.1645) ; H2**
|
||
|
|
#( 8.5780 5.1025 -2.6046) ; O2*
|
||
|
|
#( 8.9516 4.7577 -1.7902) ; H2*
|
||
|
|
#( 6.5522 6.0300 -3.5612) ; C3*
|
||
|
|
#( 5.5420 5.7356 -3.8459) ; H3*
|
||
|
|
#( 7.3487 6.4089 -4.6867) ; O3*
|
||
|
|
#( 4.7442 0.4514 -0.1390) ; N1
|
||
|
|
#( 6.3687 2.1459 -0.5926) ; N3
|
||
|
|
#( 5.9795 0.9335 -0.2657) ; C2
|
||
|
|
#( 5.3052 2.9471 -0.8125) ; C4
|
||
|
|
#( 3.9891 2.5987 -0.7230) ; C5
|
||
|
|
#( 3.7016 1.2717 -0.3647) ; C6
|
||
|
|
rA
|
||
|
|
#( 2.4553 0.7925 -0.2390) ; N6
|
||
|
|
#( 3.1770 3.6859 -1.0198) ; N7
|
||
|
|
#( 5.3247 4.2695 -1.1710) ; N9
|
||
|
|
#( 4.0156 4.6415 -1.2759) ; C8
|
||
|
|
#( 6.7198 0.1618 -0.0547) ; H2
|
||
|
|
#( 1.6709 1.3900 -0.4039) ; H61
|
||
|
|
#( 2.3107 -0.1627 -0.0373) ; H62
|
||
|
|
#( 3.4426 5.5361 -1.5199) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA02
|
||
|
|
(nuc-const
|
||
|
|
#( 0.5566 0.0449 0.8296 ; dgf-base-tfo
|
||
|
|
0.5125 0.7673 -0.3854
|
||
|
|
-0.6538 0.6397 0.4041
|
||
|
|
-9.1161 -3.7679 -2.9968)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.5778 6.6594 -4.0364) ; C5*
|
||
|
|
#( 4.9220 7.1963 -4.9204) ; H5*
|
||
|
|
#( 3.7996 5.9091 -4.1764) ; H5**
|
||
|
|
#( 5.7873 5.8869 -3.5482) ; C4*
|
||
|
|
#( 6.0405 5.0875 -4.2446) ; H4*
|
||
|
|
#( 6.9135 6.8036 -3.4310) ; O4*
|
||
|
|
#( 7.7293 6.4084 -2.3392) ; C1*
|
||
|
|
#( 8.7078 6.1815 -2.7624) ; H1*
|
||
|
|
#( 7.1305 5.1418 -1.7347) ; C2*
|
||
|
|
#( 7.2040 5.1982 -0.6486) ; H2**
|
||
|
|
#( 7.7417 4.0392 -2.3813) ; O2*
|
||
|
|
#( 8.6785 4.1443 -2.5630) ; H2*
|
||
|
|
#( 5.6666 5.2728 -2.1536) ; C3*
|
||
|
|
#( 5.1747 5.9805 -1.4863) ; H3*
|
||
|
|
#( 4.9997 4.0086 -2.1973) ; O3*
|
||
|
|
#( 10.3245 8.5459 1.5467) ; N1
|
||
|
|
#( 9.8051 6.9432 -0.1497) ; N3
|
||
|
|
#( 10.5175 7.4328 0.8408) ; C2
|
||
|
|
#( 8.7523 7.7422 -0.4228) ; C4
|
||
|
|
#( 8.4257 8.9060 0.2099) ; C5
|
||
|
|
#( 9.2665 9.3242 1.2540) ; C6
|
||
|
|
rA
|
||
|
|
#( 9.0664 10.4462 1.9610) ; N6
|
||
|
|
#( 7.2750 9.4537 -0.3428) ; N7
|
||
|
|
#( 7.7962 7.5519 -1.3859) ; N9
|
||
|
|
#( 6.9479 8.6157 -1.2771) ; C8
|
||
|
|
#( 11.4063 6.9047 1.1859) ; H2
|
||
|
|
#( 8.2845 11.0341 1.7552) ; H61
|
||
|
|
#( 9.6584 10.6647 2.7198) ; H62
|
||
|
|
#( 6.0430 8.9853 -1.7594) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA03
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5021 0.0731 0.8617 ; dgf-base-tfo
|
||
|
|
-0.8112 0.3054 -0.4986
|
||
|
|
-0.2996 -0.9494 -0.0940
|
||
|
|
6.4273 -5.1944 -3.7807)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.1214 6.7116 -1.9049) ; C5*
|
||
|
|
#( 3.3465 5.9610 -2.0607) ; H5*
|
||
|
|
#( 4.0789 7.2928 -0.9837) ; H5**
|
||
|
|
#( 5.4170 5.9293 -1.8186) ; C4*
|
||
|
|
#( 5.4506 5.3400 -0.9023) ; H4*
|
||
|
|
#( 5.5067 5.0417 -2.9703) ; O4*
|
||
|
|
#( 6.8650 4.9152 -3.3612) ; C1*
|
||
|
|
#( 7.1090 3.8577 -3.2603) ; H1*
|
||
|
|
#( 7.7152 5.7282 -2.3894) ; C2*
|
||
|
|
#( 8.5029 6.2356 -2.9463) ; H2**
|
||
|
|
#( 8.1036 4.8568 -1.3419) ; O2*
|
||
|
|
#( 8.3270 3.9651 -1.6184) ; H2*
|
||
|
|
#( 6.7003 6.7565 -1.8911) ; C3*
|
||
|
|
#( 6.5898 7.5329 -2.6482) ; H3*
|
||
|
|
#( 7.0505 7.2878 -0.6105) ; O3*
|
||
|
|
#( 9.6740 4.7656 -7.6614) ; N1
|
||
|
|
#( 9.0739 4.3013 -5.3941) ; N3
|
||
|
|
#( 9.8416 4.2192 -6.4581) ; C2
|
||
|
|
#( 7.9885 5.0632 -5.6446) ; C4
|
||
|
|
#( 7.6822 5.6856 -6.8194) ; C5
|
||
|
|
#( 8.5831 5.5215 -7.8840) ; C6
|
||
|
|
rA
|
||
|
|
#( 8.4084 6.0747 -9.0933) ; N6
|
||
|
|
#( 6.4857 6.3816 -6.7035) ; N7
|
||
|
|
#( 6.9740 5.3703 -4.7760) ; N9
|
||
|
|
#( 6.1133 6.1613 -5.4808) ; C8
|
||
|
|
#( 10.7627 3.6375 -6.4220) ; H2
|
||
|
|
#( 7.6031 6.6390 -9.2733) ; H61
|
||
|
|
#( 9.1004 5.9708 -9.7893) ; H62
|
||
|
|
#( 5.1705 6.6830 -5.3167) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA04
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
|
||
|
|
0.8304 -0.5567 -0.0237
|
||
|
|
0.1267 0.1473 0.9809
|
||
|
|
-0.5075 8.3929 0.2229)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4352 8.2183 -2.7757) ; C5*
|
||
|
|
#( 5.3830 8.7883 -1.8481) ; H5*
|
||
|
|
#( 5.7729 8.7436 -3.6691) ; H5**
|
||
|
|
#( 6.4830 7.1518 -2.5252) ; C4*
|
||
|
|
#( 7.4749 7.5972 -2.4482) ; H4*
|
||
|
|
#( 6.1626 6.4620 -1.2827) ; O4*
|
||
|
|
#( 6.5431 5.0992 -1.3905) ; C1*
|
||
|
|
#( 7.2871 4.9328 -0.6114) ; H1*
|
||
|
|
#( 7.1852 4.8935 -2.7592) ; C2*
|
||
|
|
#( 6.8573 3.9363 -3.1645) ; H2**
|
||
|
|
#( 8.5780 5.1025 -2.6046) ; O2*
|
||
|
|
#( 8.9516 4.7577 -1.7902) ; H2*
|
||
|
|
#( 6.5522 6.0300 -3.5612) ; C3*
|
||
|
|
#( 5.5420 5.7356 -3.8459) ; H3*
|
||
|
|
#( 7.3487 6.4089 -4.6867) ; O3*
|
||
|
|
#( 3.6343 2.6680 2.0783) ; N1
|
||
|
|
#( 5.4505 3.9805 1.2446) ; N3
|
||
|
|
#( 4.7540 3.3816 2.1851) ; C2
|
||
|
|
#( 4.8805 3.7951 0.0354) ; C4
|
||
|
|
#( 3.7416 3.0925 -0.2305) ; C5
|
||
|
|
#( 3.0873 2.4980 0.8606) ; C6
|
||
|
|
rA
|
||
|
|
#( 1.9600 1.7805 0.7462) ; N6
|
||
|
|
#( 3.4605 3.1184 -1.5906) ; N7
|
||
|
|
#( 5.3247 4.2695 -1.1710) ; N9
|
||
|
|
#( 4.4244 3.8244 -2.0953) ; C8
|
||
|
|
#( 5.0814 3.4352 3.2234) ; H2
|
||
|
|
#( 1.5423 1.6454 -0.1520) ; H61
|
||
|
|
#( 1.5716 1.3398 1.5392) ; H62
|
||
|
|
#( 4.2675 3.8876 -3.1721) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA05
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5891 0.0449 0.8068 ; dgf-base-tfo
|
||
|
|
0.5375 0.7673 0.3498
|
||
|
|
-0.6034 0.6397 -0.4762
|
||
|
|
-0.3019 -3.7679 -9.5913)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.5778 6.6594 -4.0364) ; C5*
|
||
|
|
#( 4.9220 7.1963 -4.9204) ; H5*
|
||
|
|
#( 3.7996 5.9091 -4.1764) ; H5**
|
||
|
|
#( 5.7873 5.8869 -3.5482) ; C4*
|
||
|
|
#( 6.0405 5.0875 -4.2446) ; H4*
|
||
|
|
#( 6.9135 6.8036 -3.4310) ; O4*
|
||
|
|
#( 7.7293 6.4084 -2.3392) ; C1*
|
||
|
|
#( 8.7078 6.1815 -2.7624) ; H1*
|
||
|
|
#( 7.1305 5.1418 -1.7347) ; C2*
|
||
|
|
#( 7.2040 5.1982 -0.6486) ; H2**
|
||
|
|
#( 7.7417 4.0392 -2.3813) ; O2*
|
||
|
|
#( 8.6785 4.1443 -2.5630) ; H2*
|
||
|
|
#( 5.6666 5.2728 -2.1536) ; C3*
|
||
|
|
#( 5.1747 5.9805 -1.4863) ; H3*
|
||
|
|
#( 4.9997 4.0086 -2.1973) ; O3*
|
||
|
|
#( 10.2594 10.6774 -1.0056) ; N1
|
||
|
|
#( 9.7528 8.7080 -2.2631) ; N3
|
||
|
|
#( 10.4471 9.7876 -1.9791) ; C2
|
||
|
|
#( 8.7271 8.5575 -1.3991) ; C4
|
||
|
|
#( 8.4100 9.3803 -0.3580) ; C5
|
||
|
|
#( 9.2294 10.5030 -0.1574) ; C6
|
||
|
|
rA
|
||
|
|
#( 9.0349 11.3951 0.8250) ; N6
|
||
|
|
#( 7.2891 8.9068 0.3121) ; N7
|
||
|
|
#( 7.7962 7.5519 -1.3859) ; N9
|
||
|
|
#( 6.9702 7.8292 -0.3353) ; C8
|
||
|
|
#( 11.3132 10.0537 -2.5851) ; H2
|
||
|
|
#( 8.2741 11.2784 1.4629) ; H61
|
||
|
|
#( 9.6733 12.1368 0.9529) ; H62
|
||
|
|
#( 6.0888 7.3990 0.1403) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA06
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
|
||
|
|
0.1912 0.3054 -0.9328
|
||
|
|
-0.0141 -0.9494 -0.3137
|
||
|
|
5.7506 -5.1944 4.7470)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.1214 6.7116 -1.9049) ; C5*
|
||
|
|
#( 3.3465 5.9610 -2.0607) ; H5*
|
||
|
|
#( 4.0789 7.2928 -0.9837) ; H5**
|
||
|
|
#( 5.4170 5.9293 -1.8186) ; C4*
|
||
|
|
#( 5.4506 5.3400 -0.9023) ; H4*
|
||
|
|
#( 5.5067 5.0417 -2.9703) ; O4*
|
||
|
|
#( 6.8650 4.9152 -3.3612) ; C1*
|
||
|
|
#( 7.1090 3.8577 -3.2603) ; H1*
|
||
|
|
#( 7.7152 5.7282 -2.3894) ; C2*
|
||
|
|
#( 8.5029 6.2356 -2.9463) ; H2**
|
||
|
|
#( 8.1036 4.8568 -1.3419) ; O2*
|
||
|
|
#( 8.3270 3.9651 -1.6184) ; H2*
|
||
|
|
#( 6.7003 6.7565 -1.8911) ; C3*
|
||
|
|
#( 6.5898 7.5329 -2.6482) ; H3*
|
||
|
|
#( 7.0505 7.2878 -0.6105) ; O3*
|
||
|
|
#( 6.6624 3.5061 -8.2986) ; N1
|
||
|
|
#( 6.5810 3.2570 -5.9221) ; N3
|
||
|
|
#( 6.5151 2.8263 -7.1625) ; C2
|
||
|
|
#( 6.8364 4.5817 -5.8882) ; C4
|
||
|
|
#( 7.0116 5.4064 -6.9609) ; C5
|
||
|
|
#( 6.9173 4.8260 -8.2361) ; C6
|
||
|
|
rA
|
||
|
|
#( 7.0668 5.5163 -9.3763) ; N6
|
||
|
|
#( 7.2573 6.7070 -6.5394) ; N7
|
||
|
|
#( 6.9740 5.3703 -4.7760) ; N9
|
||
|
|
#( 7.2238 6.6275 -5.2453) ; C8
|
||
|
|
#( 6.3146 1.7741 -7.3641) ; H2
|
||
|
|
#( 7.2568 6.4972 -9.3456) ; H61
|
||
|
|
#( 7.0437 5.0478 -10.2446) ; H62
|
||
|
|
#( 7.4108 7.6227 -4.8418) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA07
|
||
|
|
(nuc-const
|
||
|
|
#( 0.2379 0.1310 -0.9624 ; dgf-base-tfo
|
||
|
|
-0.5876 -0.7696 -0.2499
|
||
|
|
-0.7734 0.6249 -0.1061
|
||
|
|
30.9870 -26.9344 42.6416)
|
||
|
|
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
|
||
|
|
0.2952 -0.9481 -0.1180
|
||
|
|
0.5882 0.2777 -0.7595
|
||
|
|
-58.8919 -11.3095 6.0866)
|
||
|
|
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
|
||
|
|
0.9731 -0.0359 -0.2275
|
||
|
|
-0.2290 -0.2532 -0.9399
|
||
|
|
3.5401 -29.7913 52.2796)
|
||
|
|
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
|
||
|
|
-0.1183 0.1805 -0.9764
|
||
|
|
0.4380 -0.8730 -0.2145
|
||
|
|
19.9023 54.8054 15.2799)
|
||
|
|
#( 41.8210 8.3880 43.5890) ; P
|
||
|
|
#( 42.5400 8.0450 44.8330) ; O1P
|
||
|
|
#( 42.2470 9.6920 42.9910) ; O2P
|
||
|
|
#( 40.2550 8.2030 43.7340) ; O5*
|
||
|
|
#( 39.3505 8.4697 42.6565) ; C5*
|
||
|
|
#( 39.1377 7.5433 42.1230) ; H5*
|
||
|
|
#( 39.7203 9.3119 42.0717) ; H5**
|
||
|
|
#( 38.0405 8.9195 43.2869) ; C4*
|
||
|
|
#( 37.3687 9.3036 42.5193) ; H4*
|
||
|
|
#( 37.4319 7.8146 43.9387) ; O4*
|
||
|
|
#( 37.1959 8.1354 45.3237) ; C1*
|
||
|
|
#( 36.1788 8.5202 45.3970) ; H1*
|
||
|
|
#( 38.1721 9.2328 45.6504) ; C2*
|
||
|
|
#( 39.1555 8.7939 45.8188) ; H2**
|
||
|
|
#( 37.7862 10.0617 46.7013) ; O2*
|
||
|
|
#( 37.3087 9.6229 47.4092) ; H2*
|
||
|
|
#( 38.1844 10.0268 44.3367) ; C3*
|
||
|
|
#( 39.1578 10.5054 44.2289) ; H3*
|
||
|
|
#( 37.0547 10.9127 44.3441) ; O3*
|
||
|
|
#( 34.8811 4.2072 47.5784) ; N1
|
||
|
|
#( 35.1084 6.1336 46.1818) ; N3
|
||
|
|
#( 34.4108 5.1360 46.7207) ; C2
|
||
|
|
#( 36.3908 6.1224 46.6053) ; C4
|
||
|
|
#( 36.9819 5.2334 47.4697) ; C5
|
||
|
|
#( 36.1786 4.1985 48.0035) ; C6
|
||
|
|
rA
|
||
|
|
#( 36.6103 3.2749 48.8452) ; N6
|
||
|
|
#( 38.3236 5.5522 47.6595) ; N7
|
||
|
|
#( 37.3887 7.0024 46.2437) ; N9
|
||
|
|
#( 38.5055 6.6096 46.9057) ; C8
|
||
|
|
#( 33.3553 5.0152 46.4771) ; H2
|
||
|
|
#( 37.5730 3.2804 49.1507) ; H61
|
||
|
|
#( 35.9775 2.5638 49.1828) ; H62
|
||
|
|
#( 39.5461 6.9184 47.0041) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA08
|
||
|
|
(nuc-const
|
||
|
|
#( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo
|
||
|
|
0.9789 -0.1638 0.1220
|
||
|
|
-0.1731 -0.9824 0.0698
|
||
|
|
-2.9039 47.2655 33.0094)
|
||
|
|
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
|
||
|
|
0.2952 -0.9481 -0.1180
|
||
|
|
0.5882 0.2777 -0.7595
|
||
|
|
-58.8919 -11.3095 6.0866)
|
||
|
|
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
|
||
|
|
0.9731 -0.0359 -0.2275
|
||
|
|
-0.2290 -0.2532 -0.9399
|
||
|
|
3.5401 -29.7913 52.2796)
|
||
|
|
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
|
||
|
|
-0.1183 0.1805 -0.9764
|
||
|
|
0.4380 -0.8730 -0.2145
|
||
|
|
19.9023 54.8054 15.2799)
|
||
|
|
#( 41.8210 8.3880 43.5890) ; P
|
||
|
|
#( 42.5400 8.0450 44.8330) ; O1P
|
||
|
|
#( 42.2470 9.6920 42.9910) ; O2P
|
||
|
|
#( 40.2550 8.2030 43.7340) ; O5*
|
||
|
|
#( 39.4850 8.9301 44.6977) ; C5*
|
||
|
|
#( 39.0638 9.8199 44.2296) ; H5*
|
||
|
|
#( 40.0757 9.0713 45.6029) ; H5**
|
||
|
|
#( 38.3102 8.0414 45.0789) ; C4*
|
||
|
|
#( 37.7842 8.4637 45.9351) ; H4*
|
||
|
|
#( 37.4200 7.9453 43.9769) ; O4*
|
||
|
|
#( 37.2249 6.5609 43.6273) ; C1*
|
||
|
|
#( 36.3360 6.2168 44.1561) ; H1*
|
||
|
|
#( 38.4347 5.8414 44.1590) ; C2*
|
||
|
|
#( 39.2688 5.9974 43.4749) ; H2**
|
||
|
|
#( 38.2344 4.4907 44.4348) ; O2*
|
||
|
|
#( 37.6374 4.0386 43.8341) ; H2*
|
||
|
|
#( 38.6926 6.6079 45.4637) ; C3*
|
||
|
|
#( 39.7585 6.5640 45.6877) ; H3*
|
||
|
|
#( 37.8238 6.0705 46.4723) ; O3*
|
||
|
|
#( 33.9162 6.2598 39.7758) ; N1
|
||
|
|
#( 34.6709 6.5759 42.0215) ; N3
|
||
|
|
#( 33.7257 6.5186 41.0858) ; C2
|
||
|
|
#( 35.8935 6.3324 41.5018) ; C4
|
||
|
|
#( 36.2105 6.0601 40.1932) ; C5
|
||
|
|
#( 35.1538 6.0151 39.2537) ; C6
|
||
|
|
rA
|
||
|
|
#( 35.3088 5.7642 37.9649) ; N6
|
||
|
|
#( 37.5818 5.8677 40.0507) ; N7
|
||
|
|
#( 37.0932 6.3197 42.1810) ; N9
|
||
|
|
#( 38.0509 6.0354 41.2635) ; C8
|
||
|
|
#( 32.6830 6.6898 41.3532) ; H2
|
||
|
|
#( 36.2305 5.5855 37.5925) ; H61
|
||
|
|
#( 34.5056 5.7512 37.3528) ; H62
|
||
|
|
#( 39.1318 5.8993 41.2285) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA09
|
||
|
|
(nuc-const
|
||
|
|
#( 0.8467 0.4166 -0.3311 ; dgf-base-tfo
|
||
|
|
-0.3962 0.9089 0.1303
|
||
|
|
0.3552 0.0209 0.9346
|
||
|
|
-42.7319 -26.6223 -29.8163)
|
||
|
|
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
|
||
|
|
0.2952 -0.9481 -0.1180
|
||
|
|
0.5882 0.2777 -0.7595
|
||
|
|
-58.8919 -11.3095 6.0866)
|
||
|
|
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
|
||
|
|
0.9731 -0.0359 -0.2275
|
||
|
|
-0.2290 -0.2532 -0.9399
|
||
|
|
3.5401 -29.7913 52.2796)
|
||
|
|
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
|
||
|
|
-0.1183 0.1805 -0.9764
|
||
|
|
0.4380 -0.8730 -0.2145
|
||
|
|
19.9023 54.8054 15.2799)
|
||
|
|
#( 41.8210 8.3880 43.5890) ; P
|
||
|
|
#( 42.5400 8.0450 44.8330) ; O1P
|
||
|
|
#( 42.2470 9.6920 42.9910) ; O2P
|
||
|
|
#( 40.2550 8.2030 43.7340) ; O5*
|
||
|
|
#( 39.3505 8.4697 42.6565) ; C5*
|
||
|
|
#( 39.1377 7.5433 42.1230) ; H5*
|
||
|
|
#( 39.7203 9.3119 42.0717) ; H5**
|
||
|
|
#( 38.0405 8.9195 43.2869) ; C4*
|
||
|
|
#( 37.6479 8.1347 43.9335) ; H4*
|
||
|
|
#( 38.2691 10.0933 44.0524) ; O4*
|
||
|
|
#( 37.3999 11.1488 43.5973) ; C1*
|
||
|
|
#( 36.5061 11.1221 44.2206) ; H1*
|
||
|
|
#( 37.0364 10.7838 42.1836) ; C2*
|
||
|
|
#( 37.8636 11.0489 41.5252) ; H2**
|
||
|
|
#( 35.8275 11.3133 41.7379) ; O2*
|
||
|
|
#( 35.6214 12.1896 42.0714) ; H2*
|
||
|
|
#( 36.9316 9.2556 42.2837) ; C3*
|
||
|
|
#( 37.1778 8.8260 41.3127) ; H3*
|
||
|
|
#( 35.6285 8.9334 42.7926) ; O3*
|
||
|
|
#( 38.1482 15.2833 46.4641) ; N1
|
||
|
|
#( 37.3641 13.0968 45.9007) ; N3
|
||
|
|
#( 37.5032 14.1288 46.7300) ; C2
|
||
|
|
#( 37.9570 13.3377 44.7113) ; C4
|
||
|
|
#( 38.6397 14.4660 44.3267) ; C5
|
||
|
|
#( 38.7473 15.5229 45.2609) ; C6
|
||
|
|
rA
|
||
|
|
#( 39.3720 16.6649 45.0297) ; N6
|
||
|
|
#( 39.1079 14.3351 43.0223) ; N7
|
||
|
|
#( 38.0132 12.4868 43.6280) ; N9
|
||
|
|
#( 38.7058 13.1402 42.6620) ; C8
|
||
|
|
#( 37.0731 14.0857 47.7306) ; H2
|
||
|
|
#( 39.8113 16.8281 44.1350) ; H61
|
||
|
|
#( 39.4100 17.3741 45.7478) ; H62
|
||
|
|
#( 39.0412 12.9660 41.6397) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rA10
|
||
|
|
(nuc-const
|
||
|
|
#( 0.7063 0.6317 -0.3196 ; dgf-base-tfo
|
||
|
|
-0.0403 -0.4149 -0.9090
|
||
|
|
-0.7068 0.6549 -0.2676
|
||
|
|
6.4402 -52.1496 30.8246)
|
||
|
|
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
|
||
|
|
0.2952 -0.9481 -0.1180
|
||
|
|
0.5882 0.2777 -0.7595
|
||
|
|
-58.8919 -11.3095 6.0866)
|
||
|
|
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
|
||
|
|
0.9731 -0.0359 -0.2275
|
||
|
|
-0.2290 -0.2532 -0.9399
|
||
|
|
3.5401 -29.7913 52.2796)
|
||
|
|
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
|
||
|
|
-0.1183 0.1805 -0.9764
|
||
|
|
0.4380 -0.8730 -0.2145
|
||
|
|
19.9023 54.8054 15.2799)
|
||
|
|
#( 41.8210 8.3880 43.5890) ; P
|
||
|
|
#( 42.5400 8.0450 44.8330) ; O1P
|
||
|
|
#( 42.2470 9.6920 42.9910) ; O2P
|
||
|
|
#( 40.2550 8.2030 43.7340) ; O5*
|
||
|
|
#( 39.4850 8.9301 44.6977) ; C5*
|
||
|
|
#( 39.0638 9.8199 44.2296) ; H5*
|
||
|
|
#( 40.0757 9.0713 45.6029) ; H5**
|
||
|
|
#( 38.3102 8.0414 45.0789) ; C4*
|
||
|
|
#( 37.7099 7.8166 44.1973) ; H4*
|
||
|
|
#( 38.8012 6.8321 45.6380) ; O4*
|
||
|
|
#( 38.2431 6.6413 46.9529) ; C1*
|
||
|
|
#( 37.3505 6.0262 46.8385) ; H1*
|
||
|
|
#( 37.8484 8.0156 47.4214) ; C2*
|
||
|
|
#( 38.7381 8.5406 47.7690) ; H2**
|
||
|
|
#( 36.8286 8.0368 48.3701) ; O2*
|
||
|
|
#( 36.8392 7.3063 48.9929) ; H2*
|
||
|
|
#( 37.3576 8.6512 46.1132) ; C3*
|
||
|
|
#( 37.5207 9.7275 46.1671) ; H3*
|
||
|
|
#( 35.9985 8.2392 45.9032) ; O3*
|
||
|
|
#( 39.9117 2.2278 48.8527) ; N1
|
||
|
|
#( 38.6207 3.6941 47.4757) ; N3
|
||
|
|
#( 38.9872 2.4888 47.9057) ; C2
|
||
|
|
#( 39.2961 4.6720 48.1174) ; C4
|
||
|
|
#( 40.2546 4.5307 49.0912) ; C5
|
||
|
|
#( 40.5932 3.2189 49.4985) ; C6
|
||
|
|
rA
|
||
|
|
#( 41.4938 2.9317 50.4229) ; N6
|
||
|
|
#( 40.7195 5.7755 49.5060) ; N7
|
||
|
|
#( 39.1730 6.0305 47.9170) ; N9
|
||
|
|
#( 40.0413 6.6250 48.7728) ; C8
|
||
|
|
#( 38.5257 1.5960 47.4838) ; H2
|
||
|
|
#( 41.9907 3.6753 50.8921) ; H61
|
||
|
|
#( 41.6848 1.9687 50.6599) ; H62
|
||
|
|
#( 40.3571 7.6321 49.0452) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rAs
|
||
|
|
(list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10))
|
||
|
|
|
||
|
|
(define rC
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
|
||
|
|
-0.2669 0.5761 0.7726
|
||
|
|
-0.9631 -0.1296 -0.2361
|
||
|
|
0.1584 8.3434 0.5434)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2430 -8.2420 2.8260) ; C5*
|
||
|
|
#( 5.1974 -8.8497 1.9223) ; H5*
|
||
|
|
#( 5.5548 -8.7348 3.7469) ; H5**
|
||
|
|
#( 6.3140 -7.2060 2.5510) ; C4*
|
||
|
|
#( 7.2954 -7.6762 2.4898) ; H4*
|
||
|
|
#( 6.0140 -6.5420 1.2890) ; O4*
|
||
|
|
#( 6.4190 -5.1840 1.3620) ; C1*
|
||
|
|
#( 7.1608 -5.0495 0.5747) ; H1*
|
||
|
|
#( 7.0760 -4.9560 2.7270) ; C2*
|
||
|
|
#( 6.7770 -3.9803 3.1099) ; H2**
|
||
|
|
#( 8.4500 -5.1930 2.5810) ; O2*
|
||
|
|
#( 8.8309 -4.8755 1.7590) ; H2*
|
||
|
|
#( 6.4060 -6.0590 3.5580) ; C3*
|
||
|
|
#( 5.4021 -5.7313 3.8281) ; H3*
|
||
|
|
#( 7.1570 -6.4240 4.7070) ; O3*
|
||
|
|
#( 5.2170 -4.3260 1.1690) ; N1
|
||
|
|
#( 4.2960 -2.2560 0.6290) ; N3
|
||
|
|
#( 5.4330 -3.0200 0.7990) ; C2
|
||
|
|
#( 2.9930 -2.6780 0.7940) ; C4
|
||
|
|
#( 2.8670 -4.0630 1.1830) ; C5
|
||
|
|
#( 3.9570 -4.8300 1.3550) ; C6
|
||
|
|
rC
|
||
|
|
#( 2.0187 -1.8047 0.5874) ; N4
|
||
|
|
#( 6.5470 -2.5560 0.6290) ; O2
|
||
|
|
#( 1.0684 -2.1236 0.7109) ; H41
|
||
|
|
#( 2.2344 -0.8560 0.3162) ; H42
|
||
|
|
#( 1.8797 -4.4972 1.3404) ; H5
|
||
|
|
#( 3.8479 -5.8742 1.6480) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC01
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
|
||
|
|
-0.2523 0.5817 0.7733
|
||
|
|
-0.9675 -0.1404 -0.2101
|
||
|
|
0.2031 8.3874 0.4228)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2416 -8.2422 2.8181) ; C5*
|
||
|
|
#( 5.2050 -8.8128 1.8901) ; H5*
|
||
|
|
#( 5.5368 -8.7738 3.7227) ; H5**
|
||
|
|
#( 6.3232 -7.2037 2.6002) ; C4*
|
||
|
|
#( 7.3048 -7.6757 2.5577) ; H4*
|
||
|
|
#( 6.0635 -6.5092 1.3456) ; O4*
|
||
|
|
#( 6.4697 -5.1547 1.4629) ; C1*
|
||
|
|
#( 7.2354 -5.0043 0.7018) ; H1*
|
||
|
|
#( 7.0856 -4.9610 2.8521) ; C2*
|
||
|
|
#( 6.7777 -3.9935 3.2487) ; H2**
|
||
|
|
#( 8.4627 -5.1992 2.7423) ; O2*
|
||
|
|
#( 8.8693 -4.8638 1.9399) ; H2*
|
||
|
|
#( 6.3877 -6.0809 3.6362) ; C3*
|
||
|
|
#( 5.3770 -5.7562 3.8834) ; H3*
|
||
|
|
#( 7.1024 -6.4754 4.7985) ; O3*
|
||
|
|
#( 5.2764 -4.2883 1.2538) ; N1
|
||
|
|
#( 4.3777 -2.2062 0.7229) ; N3
|
||
|
|
#( 5.5069 -2.9779 0.9088) ; C2
|
||
|
|
#( 3.0693 -2.6246 0.8500) ; C4
|
||
|
|
#( 2.9279 -4.0146 1.2149) ; C5
|
||
|
|
#( 4.0101 -4.7892 1.4017) ; C6
|
||
|
|
rC
|
||
|
|
#( 2.1040 -1.7437 0.6331) ; N4
|
||
|
|
#( 6.6267 -2.5166 0.7728) ; O2
|
||
|
|
#( 1.1496 -2.0600 0.7287) ; H41
|
||
|
|
#( 2.3303 -0.7921 0.3815) ; H42
|
||
|
|
#( 1.9353 -4.4465 1.3419) ; H5
|
||
|
|
#( 3.8895 -5.8371 1.6762) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC02
|
||
|
|
(nuc-const
|
||
|
|
#( 0.5141 0.0246 0.8574 ; dgf-base-tfo
|
||
|
|
-0.5547 -0.7529 0.3542
|
||
|
|
0.6542 -0.6577 -0.3734
|
||
|
|
-9.1111 -3.4598 -3.2939)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 4.3825 -6.6585 4.0489) ; C5*
|
||
|
|
#( 4.6841 -7.2019 4.9443) ; H5*
|
||
|
|
#( 3.6189 -5.8889 4.1625) ; H5**
|
||
|
|
#( 5.6255 -5.9175 3.5998) ; C4*
|
||
|
|
#( 5.8732 -5.1228 4.3034) ; H4*
|
||
|
|
#( 6.7337 -6.8605 3.5222) ; O4*
|
||
|
|
#( 7.5932 -6.4923 2.4548) ; C1*
|
||
|
|
#( 8.5661 -6.2983 2.9064) ; H1*
|
||
|
|
#( 7.0527 -5.2012 1.8322) ; C2*
|
||
|
|
#( 7.1627 -5.2525 0.7490) ; H2**
|
||
|
|
#( 7.6666 -4.1249 2.4880) ; O2*
|
||
|
|
#( 8.5944 -4.2543 2.6981) ; H2*
|
||
|
|
#( 5.5661 -5.3029 2.2009) ; C3*
|
||
|
|
#( 5.0841 -6.0018 1.5172) ; H3*
|
||
|
|
#( 4.9062 -4.0452 2.2042) ; O3*
|
||
|
|
#( 7.6298 -7.6136 1.4752) ; N1
|
||
|
|
#( 8.6945 -8.7046 -0.2857) ; N3
|
||
|
|
#( 8.6943 -7.6514 0.6066) ; C2
|
||
|
|
#( 7.7426 -9.6987 -0.3801) ; C4
|
||
|
|
#( 6.6642 -9.5742 0.5722) ; C5
|
||
|
|
#( 6.6391 -8.5592 1.4526) ; C6
|
||
|
|
rC
|
||
|
|
#( 7.9033 -10.6371 -1.3010) ; N4
|
||
|
|
#( 9.5840 -6.8186 0.6136) ; O2
|
||
|
|
#( 7.2009 -11.3604 -1.3619) ; H41
|
||
|
|
#( 8.7058 -10.6168 -1.9140) ; H42
|
||
|
|
#( 5.8585 -10.3083 0.5822) ; H5
|
||
|
|
#( 5.8197 -8.4773 2.1667) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC03
|
||
|
|
(nuc-const
|
||
|
|
#( -0.4993 0.0476 0.8651 ; dgf-base-tfo
|
||
|
|
0.8078 -0.3353 0.4847
|
||
|
|
0.3132 0.9409 0.1290
|
||
|
|
6.2989 -5.2303 -3.8577)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 3.9938 -6.7042 1.9023) ; C5*
|
||
|
|
#( 3.2332 -5.9343 2.0319) ; H5*
|
||
|
|
#( 3.9666 -7.2863 0.9812) ; H5**
|
||
|
|
#( 5.3098 -5.9546 1.8564) ; C4*
|
||
|
|
#( 5.3863 -5.3702 0.9395) ; H4*
|
||
|
|
#( 5.3851 -5.0642 3.0076) ; O4*
|
||
|
|
#( 6.7315 -4.9724 3.4462) ; C1*
|
||
|
|
#( 7.0033 -3.9202 3.3619) ; H1*
|
||
|
|
#( 7.5997 -5.8018 2.4948) ; C2*
|
||
|
|
#( 8.3627 -6.3254 3.0707) ; H2**
|
||
|
|
#( 8.0410 -4.9501 1.4724) ; O2*
|
||
|
|
#( 8.2781 -4.0644 1.7570) ; H2*
|
||
|
|
#( 6.5701 -6.8129 1.9714) ; C3*
|
||
|
|
#( 6.4186 -7.5809 2.7299) ; H3*
|
||
|
|
#( 6.9357 -7.3841 0.7235) ; O3*
|
||
|
|
#( 6.8024 -5.4718 4.8475) ; N1
|
||
|
|
#( 7.9218 -5.5700 6.8877) ; N3
|
||
|
|
#( 7.8908 -5.0886 5.5944) ; C2
|
||
|
|
#( 6.9789 -6.3827 7.4823) ; C4
|
||
|
|
#( 5.8742 -6.7319 6.6202) ; C5
|
||
|
|
#( 5.8182 -6.2769 5.3570) ; C6
|
||
|
|
rC
|
||
|
|
#( 7.1702 -6.7511 8.7402) ; N4
|
||
|
|
#( 8.7747 -4.3728 5.1568) ; O2
|
||
|
|
#( 6.4741 -7.3461 9.1662) ; H41
|
||
|
|
#( 7.9889 -6.4396 9.2429) ; H42
|
||
|
|
#( 5.0736 -7.3713 6.9922) ; H5
|
||
|
|
#( 4.9784 -6.5473 4.7170) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC04
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
|
||
|
|
-0.8129 0.5817 0.0273
|
||
|
|
-0.1334 -0.1404 -0.9811
|
||
|
|
-0.3279 8.3874 0.3355)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2416 -8.2422 2.8181) ; C5*
|
||
|
|
#( 5.2050 -8.8128 1.8901) ; H5*
|
||
|
|
#( 5.5368 -8.7738 3.7227) ; H5**
|
||
|
|
#( 6.3232 -7.2037 2.6002) ; C4*
|
||
|
|
#( 7.3048 -7.6757 2.5577) ; H4*
|
||
|
|
#( 6.0635 -6.5092 1.3456) ; O4*
|
||
|
|
#( 6.4697 -5.1547 1.4629) ; C1*
|
||
|
|
#( 7.2354 -5.0043 0.7018) ; H1*
|
||
|
|
#( 7.0856 -4.9610 2.8521) ; C2*
|
||
|
|
#( 6.7777 -3.9935 3.2487) ; H2**
|
||
|
|
#( 8.4627 -5.1992 2.7423) ; O2*
|
||
|
|
#( 8.8693 -4.8638 1.9399) ; H2*
|
||
|
|
#( 6.3877 -6.0809 3.6362) ; C3*
|
||
|
|
#( 5.3770 -5.7562 3.8834) ; H3*
|
||
|
|
#( 7.1024 -6.4754 4.7985) ; O3*
|
||
|
|
#( 5.2764 -4.2883 1.2538) ; N1
|
||
|
|
#( 3.8961 -3.0896 -0.1893) ; N3
|
||
|
|
#( 5.0095 -3.8907 -0.0346) ; C2
|
||
|
|
#( 3.0480 -2.6632 0.8116) ; C4
|
||
|
|
#( 3.4093 -3.1310 2.1292) ; C5
|
||
|
|
#( 4.4878 -3.9124 2.3088) ; C6
|
||
|
|
rC
|
||
|
|
#( 2.0216 -1.8941 0.4804) ; N4
|
||
|
|
#( 5.7005 -4.2164 -0.9842) ; O2
|
||
|
|
#( 1.4067 -1.5873 1.2205) ; H41
|
||
|
|
#( 1.8721 -1.6319 -0.4835) ; H42
|
||
|
|
#( 2.8048 -2.8507 2.9918) ; H5
|
||
|
|
#( 4.7491 -4.2593 3.3085) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC05
|
||
|
|
(nuc-const
|
||
|
|
#( -0.6298 0.0246 0.7763 ; dgf-base-tfo
|
||
|
|
-0.5226 -0.7529 -0.4001
|
||
|
|
0.5746 -0.6577 0.4870
|
||
|
|
-0.0208 -3.4598 -9.6882)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 4.3825 -6.6585 4.0489) ; C5*
|
||
|
|
#( 4.6841 -7.2019 4.9443) ; H5*
|
||
|
|
#( 3.6189 -5.8889 4.1625) ; H5**
|
||
|
|
#( 5.6255 -5.9175 3.5998) ; C4*
|
||
|
|
#( 5.8732 -5.1228 4.3034) ; H4*
|
||
|
|
#( 6.7337 -6.8605 3.5222) ; O4*
|
||
|
|
#( 7.5932 -6.4923 2.4548) ; C1*
|
||
|
|
#( 8.5661 -6.2983 2.9064) ; H1*
|
||
|
|
#( 7.0527 -5.2012 1.8322) ; C2*
|
||
|
|
#( 7.1627 -5.2525 0.7490) ; H2**
|
||
|
|
#( 7.6666 -4.1249 2.4880) ; O2*
|
||
|
|
#( 8.5944 -4.2543 2.6981) ; H2*
|
||
|
|
#( 5.5661 -5.3029 2.2009) ; C3*
|
||
|
|
#( 5.0841 -6.0018 1.5172) ; H3*
|
||
|
|
#( 4.9062 -4.0452 2.2042) ; O3*
|
||
|
|
#( 7.6298 -7.6136 1.4752) ; N1
|
||
|
|
#( 8.5977 -9.5977 0.7329) ; N3
|
||
|
|
#( 8.5951 -8.5745 1.6594) ; C2
|
||
|
|
#( 7.7372 -9.7371 -0.3364) ; C4
|
||
|
|
#( 6.7596 -8.6801 -0.4476) ; C5
|
||
|
|
#( 6.7338 -7.6721 0.4408) ; C6
|
||
|
|
rC
|
||
|
|
#( 7.8849 -10.7881 -1.1289) ; N4
|
||
|
|
#( 9.3993 -8.5377 2.5743) ; O2
|
||
|
|
#( 7.2499 -10.8809 -1.9088) ; H41
|
||
|
|
#( 8.6122 -11.4649 -0.9468) ; H42
|
||
|
|
#( 6.0317 -8.6941 -1.2588) ; H5
|
||
|
|
#( 5.9901 -6.8809 0.3459) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC06
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
|
||
|
|
-0.1792 -0.3353 0.9249
|
||
|
|
-0.0141 0.9409 0.3384
|
||
|
|
5.7793 -5.2303 4.5997)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 3.9938 -6.7042 1.9023) ; C5*
|
||
|
|
#( 3.2332 -5.9343 2.0319) ; H5*
|
||
|
|
#( 3.9666 -7.2863 0.9812) ; H5**
|
||
|
|
#( 5.3098 -5.9546 1.8564) ; C4*
|
||
|
|
#( 5.3863 -5.3702 0.9395) ; H4*
|
||
|
|
#( 5.3851 -5.0642 3.0076) ; O4*
|
||
|
|
#( 6.7315 -4.9724 3.4462) ; C1*
|
||
|
|
#( 7.0033 -3.9202 3.3619) ; H1*
|
||
|
|
#( 7.5997 -5.8018 2.4948) ; C2*
|
||
|
|
#( 8.3627 -6.3254 3.0707) ; H2**
|
||
|
|
#( 8.0410 -4.9501 1.4724) ; O2*
|
||
|
|
#( 8.2781 -4.0644 1.7570) ; H2*
|
||
|
|
#( 6.5701 -6.8129 1.9714) ; C3*
|
||
|
|
#( 6.4186 -7.5809 2.7299) ; H3*
|
||
|
|
#( 6.9357 -7.3841 0.7235) ; O3*
|
||
|
|
#( 6.8024 -5.4718 4.8475) ; N1
|
||
|
|
#( 6.6920 -5.0495 7.1354) ; N3
|
||
|
|
#( 6.6201 -4.5500 5.8506) ; C2
|
||
|
|
#( 6.9254 -6.3614 7.4926) ; C4
|
||
|
|
#( 7.1046 -7.2543 6.3718) ; C5
|
||
|
|
#( 7.0391 -6.7951 5.1106) ; C6
|
||
|
|
rC
|
||
|
|
#( 6.9614 -6.6648 8.7815) ; N4
|
||
|
|
#( 6.4083 -3.3696 5.6340) ; O2
|
||
|
|
#( 7.1329 -7.6280 9.0324) ; H41
|
||
|
|
#( 6.8204 -5.9469 9.4777) ; H42
|
||
|
|
#( 7.2954 -8.3135 6.5440) ; H5
|
||
|
|
#( 7.1753 -7.4798 4.2735) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC07
|
||
|
|
(nuc-const
|
||
|
|
#( 0.0033 0.2720 -0.9623 ; dgf-base-tfo
|
||
|
|
0.3013 -0.9179 -0.2584
|
||
|
|
-0.9535 -0.2891 -0.0850
|
||
|
|
43.0403 13.7233 34.5710)
|
||
|
|
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
|
||
|
|
0.0302 -0.7316 0.6811
|
||
|
|
0.3938 -0.6176 -0.6808
|
||
|
|
-48.4330 26.3254 13.6383)
|
||
|
|
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
|
||
|
|
0.7581 0.4893 0.4311
|
||
|
|
0.6345 -0.4010 -0.6607
|
||
|
|
-31.9784 -13.4285 44.9650)
|
||
|
|
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
|
||
|
|
-0.6890 0.5694 -0.4484
|
||
|
|
0.3694 -0.2564 -0.8932
|
||
|
|
12.1105 30.8774 46.0946)
|
||
|
|
#( 33.3400 11.0980 46.1750) ; P
|
||
|
|
#( 34.5130 10.2320 46.4660) ; O1P
|
||
|
|
#( 33.4130 12.3960 46.9340) ; O2P
|
||
|
|
#( 31.9810 10.3390 46.4820) ; O5*
|
||
|
|
#( 30.8152 11.1619 46.2003) ; C5*
|
||
|
|
#( 30.4519 10.9454 45.1957) ; H5*
|
||
|
|
#( 31.0379 12.2016 46.4400) ; H5**
|
||
|
|
#( 29.7081 10.7448 47.1428) ; C4*
|
||
|
|
#( 28.8710 11.4416 47.0982) ; H4*
|
||
|
|
#( 29.2550 9.4394 46.8162) ; O4*
|
||
|
|
#( 29.3907 8.5625 47.9460) ; C1*
|
||
|
|
#( 28.4416 8.5669 48.4819) ; H1*
|
||
|
|
#( 30.4468 9.2031 48.7952) ; C2*
|
||
|
|
#( 31.4222 8.9651 48.3709) ; H2**
|
||
|
|
#( 30.3701 8.9157 50.1624) ; O2*
|
||
|
|
#( 30.0652 8.0304 50.3740) ; H2*
|
||
|
|
#( 30.1622 10.6879 48.6120) ; C3*
|
||
|
|
#( 31.0952 11.2399 48.7254) ; H3*
|
||
|
|
#( 29.1076 11.1535 49.4702) ; O3*
|
||
|
|
#( 29.7883 7.2209 47.5235) ; N1
|
||
|
|
#( 29.1825 5.0438 46.8275) ; N3
|
||
|
|
#( 28.8008 6.2912 47.2263) ; C2
|
||
|
|
#( 30.4888 4.6890 46.7186) ; C4
|
||
|
|
#( 31.5034 5.6405 47.0249) ; C5
|
||
|
|
#( 31.1091 6.8691 47.4156) ; C6
|
||
|
|
rC
|
||
|
|
#( 30.8109 3.4584 46.3336) ; N4
|
||
|
|
#( 27.6171 6.5989 47.3189) ; O2
|
||
|
|
#( 31.7923 3.2301 46.2638) ; H41
|
||
|
|
#( 30.0880 2.7857 46.1215) ; H42
|
||
|
|
#( 32.5542 5.3634 46.9395) ; H5
|
||
|
|
#( 31.8523 7.6279 47.6603) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC08
|
||
|
|
(nuc-const
|
||
|
|
#( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo
|
||
|
|
0.7939 0.5201 -0.3150
|
||
|
|
0.6028 -0.6054 0.5198
|
||
|
|
-36.8341 41.5293 1.6628)
|
||
|
|
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
|
||
|
|
0.0302 -0.7316 0.6811
|
||
|
|
0.3938 -0.6176 -0.6808
|
||
|
|
-48.4330 26.3254 13.6383)
|
||
|
|
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
|
||
|
|
0.7581 0.4893 0.4311
|
||
|
|
0.6345 -0.4010 -0.6607
|
||
|
|
-31.9784 -13.4285 44.9650)
|
||
|
|
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
|
||
|
|
-0.6890 0.5694 -0.4484
|
||
|
|
0.3694 -0.2564 -0.8932
|
||
|
|
12.1105 30.8774 46.0946)
|
||
|
|
#( 33.3400 11.0980 46.1750) ; P
|
||
|
|
#( 34.5130 10.2320 46.4660) ; O1P
|
||
|
|
#( 33.4130 12.3960 46.9340) ; O2P
|
||
|
|
#( 31.9810 10.3390 46.4820) ; O5*
|
||
|
|
#( 31.8779 9.9369 47.8760) ; C5*
|
||
|
|
#( 31.3239 10.6931 48.4322) ; H5*
|
||
|
|
#( 32.8647 9.6624 48.2489) ; H5**
|
||
|
|
#( 31.0429 8.6773 47.9401) ; C4*
|
||
|
|
#( 31.0779 8.2331 48.9349) ; H4*
|
||
|
|
#( 29.6956 8.9669 47.5983) ; O4*
|
||
|
|
#( 29.2784 8.1700 46.4782) ; C1*
|
||
|
|
#( 28.8006 7.2731 46.8722) ; H1*
|
||
|
|
#( 30.5544 7.7940 45.7875) ; C2*
|
||
|
|
#( 30.8837 8.6410 45.1856) ; H2**
|
||
|
|
#( 30.5100 6.6007 45.0582) ; O2*
|
||
|
|
#( 29.6694 6.4168 44.6326) ; H2*
|
||
|
|
#( 31.5146 7.5954 46.9527) ; C3*
|
||
|
|
#( 32.5255 7.8261 46.6166) ; H3*
|
||
|
|
#( 31.3876 6.2951 47.5516) ; O3*
|
||
|
|
#( 28.3976 8.9302 45.5933) ; N1
|
||
|
|
#( 26.2155 9.6135 44.9910) ; N3
|
||
|
|
#( 27.0281 8.8961 45.8192) ; C2
|
||
|
|
#( 26.7044 10.3489 43.9595) ; C4
|
||
|
|
#( 28.1088 10.3837 43.7247) ; C5
|
||
|
|
#( 28.8978 9.6708 44.5535) ; C6
|
||
|
|
rC
|
||
|
|
#( 25.8715 11.0249 43.1749) ; N4
|
||
|
|
#( 26.5733 8.2371 46.7484) ; O2
|
||
|
|
#( 26.2707 11.5609 42.4177) ; H41
|
||
|
|
#( 24.8760 10.9939 43.3427) ; H42
|
||
|
|
#( 28.5089 10.9722 42.8990) ; H5
|
||
|
|
#( 29.9782 9.6687 44.4097) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC09
|
||
|
|
(nuc-const
|
||
|
|
#( 0.8727 0.4760 -0.1091 ; dgf-base-tfo
|
||
|
|
-0.4188 0.6148 -0.6682
|
||
|
|
-0.2510 0.6289 0.7359
|
||
|
|
-8.1687 -52.0761 -25.0726)
|
||
|
|
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
|
||
|
|
0.0302 -0.7316 0.6811
|
||
|
|
0.3938 -0.6176 -0.6808
|
||
|
|
-48.4330 26.3254 13.6383)
|
||
|
|
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
|
||
|
|
0.7581 0.4893 0.4311
|
||
|
|
0.6345 -0.4010 -0.6607
|
||
|
|
-31.9784 -13.4285 44.9650)
|
||
|
|
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
|
||
|
|
-0.6890 0.5694 -0.4484
|
||
|
|
0.3694 -0.2564 -0.8932
|
||
|
|
12.1105 30.8774 46.0946)
|
||
|
|
#( 33.3400 11.0980 46.1750) ; P
|
||
|
|
#( 34.5130 10.2320 46.4660) ; O1P
|
||
|
|
#( 33.4130 12.3960 46.9340) ; O2P
|
||
|
|
#( 31.9810 10.3390 46.4820) ; O5*
|
||
|
|
#( 30.8152 11.1619 46.2003) ; C5*
|
||
|
|
#( 30.4519 10.9454 45.1957) ; H5*
|
||
|
|
#( 31.0379 12.2016 46.4400) ; H5**
|
||
|
|
#( 29.7081 10.7448 47.1428) ; C4*
|
||
|
|
#( 29.4506 9.6945 47.0059) ; H4*
|
||
|
|
#( 30.1045 10.9634 48.4885) ; O4*
|
||
|
|
#( 29.1794 11.8418 49.1490) ; C1*
|
||
|
|
#( 28.4388 11.2210 49.6533) ; H1*
|
||
|
|
#( 28.5211 12.6008 48.0367) ; C2*
|
||
|
|
#( 29.1947 13.3949 47.7147) ; H2**
|
||
|
|
#( 27.2316 13.0683 48.3134) ; O2*
|
||
|
|
#( 27.0851 13.3391 49.2227) ; H2*
|
||
|
|
#( 28.4131 11.5507 46.9391) ; C3*
|
||
|
|
#( 28.4451 12.0512 45.9713) ; H3*
|
||
|
|
#( 27.2707 10.6955 47.1097) ; O3*
|
||
|
|
#( 29.8751 12.7405 50.0682) ; N1
|
||
|
|
#( 30.7172 13.1841 52.2328) ; N3
|
||
|
|
#( 30.0617 12.3404 51.3847) ; C2
|
||
|
|
#( 31.1834 14.3941 51.8297) ; C4
|
||
|
|
#( 30.9913 14.8074 50.4803) ; C5
|
||
|
|
#( 30.3434 13.9610 49.6548) ; C6
|
||
|
|
rC
|
||
|
|
#( 31.8090 15.1847 52.6957) ; N4
|
||
|
|
#( 29.6470 11.2494 51.7616) ; O2
|
||
|
|
#( 32.1422 16.0774 52.3606) ; H41
|
||
|
|
#( 31.9392 14.8893 53.6527) ; H42
|
||
|
|
#( 31.3632 15.7771 50.1491) ; H5
|
||
|
|
#( 30.1742 14.2374 48.6141) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rC10
|
||
|
|
(nuc-const
|
||
|
|
#( 0.1549 0.8710 -0.4663 ; dgf-base-tfo
|
||
|
|
0.6768 -0.4374 -0.5921
|
||
|
|
-0.7197 -0.2239 -0.6572
|
||
|
|
25.2447 -14.1920 50.3201)
|
||
|
|
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
|
||
|
|
0.0302 -0.7316 0.6811
|
||
|
|
0.3938 -0.6176 -0.6808
|
||
|
|
-48.4330 26.3254 13.6383)
|
||
|
|
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
|
||
|
|
0.7581 0.4893 0.4311
|
||
|
|
0.6345 -0.4010 -0.6607
|
||
|
|
-31.9784 -13.4285 44.9650)
|
||
|
|
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
|
||
|
|
-0.6890 0.5694 -0.4484
|
||
|
|
0.3694 -0.2564 -0.8932
|
||
|
|
12.1105 30.8774 46.0946)
|
||
|
|
#( 33.3400 11.0980 46.1750) ; P
|
||
|
|
#( 34.5130 10.2320 46.4660) ; O1P
|
||
|
|
#( 33.4130 12.3960 46.9340) ; O2P
|
||
|
|
#( 31.9810 10.3390 46.4820) ; O5*
|
||
|
|
#( 31.8779 9.9369 47.8760) ; C5*
|
||
|
|
#( 31.3239 10.6931 48.4322) ; H5*
|
||
|
|
#( 32.8647 9.6624 48.2489) ; H5**
|
||
|
|
#( 31.0429 8.6773 47.9401) ; C4*
|
||
|
|
#( 30.0440 8.8473 47.5383) ; H4*
|
||
|
|
#( 31.6749 7.6351 47.2119) ; O4*
|
||
|
|
#( 31.9159 6.5022 48.0616) ; C1*
|
||
|
|
#( 31.0691 5.8243 47.9544) ; H1*
|
||
|
|
#( 31.9300 7.0685 49.4493) ; C2*
|
||
|
|
#( 32.9024 7.5288 49.6245) ; H2**
|
||
|
|
#( 31.5672 6.1750 50.4632) ; O2*
|
||
|
|
#( 31.8416 5.2663 50.3200) ; H2*
|
||
|
|
#( 30.8618 8.1514 49.3749) ; C3*
|
||
|
|
#( 31.1122 8.9396 50.0850) ; H3*
|
||
|
|
#( 29.5351 7.6245 49.5409) ; O3*
|
||
|
|
#( 33.1890 5.8629 47.7343) ; N1
|
||
|
|
#( 34.4004 4.2636 46.4828) ; N3
|
||
|
|
#( 33.2062 4.8497 46.7851) ; C2
|
||
|
|
#( 35.5600 4.6374 47.0822) ; C4
|
||
|
|
#( 35.5444 5.6751 48.0577) ; C5
|
||
|
|
#( 34.3565 6.2450 48.3432) ; C6
|
||
|
|
rC
|
||
|
|
#( 36.6977 4.0305 46.7598) ; N4
|
||
|
|
#( 32.1661 4.5034 46.2348) ; O2
|
||
|
|
#( 37.5405 4.3347 47.2259) ; H41
|
||
|
|
#( 36.7033 3.2923 46.0706) ; H42
|
||
|
|
#( 36.4713 5.9811 48.5428) ; H5
|
||
|
|
#( 34.2986 7.0426 49.0839) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rCs
|
||
|
|
(list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10))
|
||
|
|
|
||
|
|
(define rG
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
|
||
|
|
0.2679 -0.5509 -0.7904
|
||
|
|
0.9634 0.1517 0.2209
|
||
|
|
0.0073 8.4030 0.6232)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4550 8.2120 -2.8810) ; C5*
|
||
|
|
#( 5.4546 8.8508 -1.9978) ; H5*
|
||
|
|
#( 5.7588 8.6625 -3.8259) ; H5**
|
||
|
|
#( 6.4970 7.1480 -2.5980) ; C4*
|
||
|
|
#( 7.4896 7.5919 -2.5214) ; H4*
|
||
|
|
#( 6.1630 6.4860 -1.3440) ; O4*
|
||
|
|
#( 6.5400 5.1200 -1.4190) ; C1*
|
||
|
|
#( 7.2763 4.9681 -0.6297) ; H1*
|
||
|
|
#( 7.1940 4.8830 -2.7770) ; C2*
|
||
|
|
#( 6.8667 3.9183 -3.1647) ; H2**
|
||
|
|
#( 8.5860 5.0910 -2.6140) ; O2*
|
||
|
|
#( 8.9510 4.7626 -1.7890) ; H2*
|
||
|
|
#( 6.5720 6.0040 -3.6090) ; C3*
|
||
|
|
#( 5.5636 5.7066 -3.8966) ; H3*
|
||
|
|
#( 7.3801 6.3562 -4.7350) ; O3*
|
||
|
|
#( 4.7150 0.4910 -0.1360) ; N1
|
||
|
|
#( 6.3490 2.1730 -0.6020) ; N3
|
||
|
|
#( 5.9530 0.9650 -0.2670) ; C2
|
||
|
|
#( 5.2900 2.9790 -0.8260) ; C4
|
||
|
|
#( 3.9720 2.6390 -0.7330) ; C5
|
||
|
|
#( 3.6770 1.3160 -0.3660) ; C6
|
||
|
|
rG
|
||
|
|
#( 6.8426 0.0056 -0.0019) ; N2
|
||
|
|
#( 3.1660 3.7290 -1.0360) ; N7
|
||
|
|
#( 5.3170 4.2990 -1.1930) ; N9
|
||
|
|
#( 4.0100 4.6780 -1.2990) ; C8
|
||
|
|
#( 2.4280 0.8450 -0.2360) ; O6
|
||
|
|
#( 4.6151 -0.4677 0.1305) ; H1
|
||
|
|
#( 6.6463 -0.9463 0.2729) ; H21
|
||
|
|
#( 7.8170 0.2642 -0.0640) ; H22
|
||
|
|
#( 3.4421 5.5744 -1.5482) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG01
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
|
||
|
|
0.2617 -0.5567 -0.7884
|
||
|
|
0.9651 0.1473 0.2164
|
||
|
|
0.0359 8.3929 0.5532)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4352 8.2183 -2.7757) ; C5*
|
||
|
|
#( 5.3830 8.7883 -1.8481) ; H5*
|
||
|
|
#( 5.7729 8.7436 -3.6691) ; H5**
|
||
|
|
#( 6.4830 7.1518 -2.5252) ; C4*
|
||
|
|
#( 7.4749 7.5972 -2.4482) ; H4*
|
||
|
|
#( 6.1626 6.4620 -1.2827) ; O4*
|
||
|
|
#( 6.5431 5.0992 -1.3905) ; C1*
|
||
|
|
#( 7.2871 4.9328 -0.6114) ; H1*
|
||
|
|
#( 7.1852 4.8935 -2.7592) ; C2*
|
||
|
|
#( 6.8573 3.9363 -3.1645) ; H2**
|
||
|
|
#( 8.5780 5.1025 -2.6046) ; O2*
|
||
|
|
#( 8.9516 4.7577 -1.7902) ; H2*
|
||
|
|
#( 6.5522 6.0300 -3.5612) ; C3*
|
||
|
|
#( 5.5420 5.7356 -3.8459) ; H3*
|
||
|
|
#( 7.3487 6.4089 -4.6867) ; O3*
|
||
|
|
#( 4.7442 0.4514 -0.1390) ; N1
|
||
|
|
#( 6.3687 2.1459 -0.5926) ; N3
|
||
|
|
#( 5.9795 0.9335 -0.2657) ; C2
|
||
|
|
#( 5.3052 2.9471 -0.8125) ; C4
|
||
|
|
#( 3.9891 2.5987 -0.7230) ; C5
|
||
|
|
#( 3.7016 1.2717 -0.3647) ; C6
|
||
|
|
rG
|
||
|
|
#( 6.8745 -0.0224 -0.0058) ; N2
|
||
|
|
#( 3.1770 3.6859 -1.0198) ; N7
|
||
|
|
#( 5.3247 4.2695 -1.1710) ; N9
|
||
|
|
#( 4.0156 4.6415 -1.2759) ; C8
|
||
|
|
#( 2.4553 0.7925 -0.2390) ; O6
|
||
|
|
#( 4.6497 -0.5095 0.1212) ; H1
|
||
|
|
#( 6.6836 -0.9771 0.2627) ; H21
|
||
|
|
#( 7.8474 0.2424 -0.0653) ; H22
|
||
|
|
#( 3.4426 5.5361 -1.5199) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG02
|
||
|
|
(nuc-const
|
||
|
|
#( 0.5566 0.0449 0.8296 ; dgf-base-tfo
|
||
|
|
0.5125 0.7673 -0.3854
|
||
|
|
-0.6538 0.6397 0.4041
|
||
|
|
-9.1161 -3.7679 -2.9968)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.5778 6.6594 -4.0364) ; C5*
|
||
|
|
#( 4.9220 7.1963 -4.9204) ; H5*
|
||
|
|
#( 3.7996 5.9091 -4.1764) ; H5**
|
||
|
|
#( 5.7873 5.8869 -3.5482) ; C4*
|
||
|
|
#( 6.0405 5.0875 -4.2446) ; H4*
|
||
|
|
#( 6.9135 6.8036 -3.4310) ; O4*
|
||
|
|
#( 7.7293 6.4084 -2.3392) ; C1*
|
||
|
|
#( 8.7078 6.1815 -2.7624) ; H1*
|
||
|
|
#( 7.1305 5.1418 -1.7347) ; C2*
|
||
|
|
#( 7.2040 5.1982 -0.6486) ; H2**
|
||
|
|
#( 7.7417 4.0392 -2.3813) ; O2*
|
||
|
|
#( 8.6785 4.1443 -2.5630) ; H2*
|
||
|
|
#( 5.6666 5.2728 -2.1536) ; C3*
|
||
|
|
#( 5.1747 5.9805 -1.4863) ; H3*
|
||
|
|
#( 4.9997 4.0086 -2.1973) ; O3*
|
||
|
|
#( 10.3245 8.5459 1.5467) ; N1
|
||
|
|
#( 9.8051 6.9432 -0.1497) ; N3
|
||
|
|
#( 10.5175 7.4328 0.8408) ; C2
|
||
|
|
#( 8.7523 7.7422 -0.4228) ; C4
|
||
|
|
#( 8.4257 8.9060 0.2099) ; C5
|
||
|
|
#( 9.2665 9.3242 1.2540) ; C6
|
||
|
|
rG
|
||
|
|
#( 11.6077 6.7966 1.2752) ; N2
|
||
|
|
#( 7.2750 9.4537 -0.3428) ; N7
|
||
|
|
#( 7.7962 7.5519 -1.3859) ; N9
|
||
|
|
#( 6.9479 8.6157 -1.2771) ; C8
|
||
|
|
#( 9.0664 10.4462 1.9610) ; O6
|
||
|
|
#( 10.9838 8.7524 2.2697) ; H1
|
||
|
|
#( 12.2274 7.0896 2.0170) ; H21
|
||
|
|
#( 11.8502 5.9398 0.7984) ; H22
|
||
|
|
#( 6.0430 8.9853 -1.7594) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG03
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5021 0.0731 0.8617 ; dgf-base-tfo
|
||
|
|
-0.8112 0.3054 -0.4986
|
||
|
|
-0.2996 -0.9494 -0.0940
|
||
|
|
6.4273 -5.1944 -3.7807)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.1214 6.7116 -1.9049) ; C5*
|
||
|
|
#( 3.3465 5.9610 -2.0607) ; H5*
|
||
|
|
#( 4.0789 7.2928 -0.9837) ; H5**
|
||
|
|
#( 5.4170 5.9293 -1.8186) ; C4*
|
||
|
|
#( 5.4506 5.3400 -0.9023) ; H4*
|
||
|
|
#( 5.5067 5.0417 -2.9703) ; O4*
|
||
|
|
#( 6.8650 4.9152 -3.3612) ; C1*
|
||
|
|
#( 7.1090 3.8577 -3.2603) ; H1*
|
||
|
|
#( 7.7152 5.7282 -2.3894) ; C2*
|
||
|
|
#( 8.5029 6.2356 -2.9463) ; H2**
|
||
|
|
#( 8.1036 4.8568 -1.3419) ; O2*
|
||
|
|
#( 8.3270 3.9651 -1.6184) ; H2*
|
||
|
|
#( 6.7003 6.7565 -1.8911) ; C3*
|
||
|
|
#( 6.5898 7.5329 -2.6482) ; H3*
|
||
|
|
#( 7.0505 7.2878 -0.6105) ; O3*
|
||
|
|
#( 9.6740 4.7656 -7.6614) ; N1
|
||
|
|
#( 9.0739 4.3013 -5.3941) ; N3
|
||
|
|
#( 9.8416 4.2192 -6.4581) ; C2
|
||
|
|
#( 7.9885 5.0632 -5.6446) ; C4
|
||
|
|
#( 7.6822 5.6856 -6.8194) ; C5
|
||
|
|
#( 8.5831 5.5215 -7.8840) ; C6
|
||
|
|
rG
|
||
|
|
#( 10.9733 3.5117 -6.4286) ; N2
|
||
|
|
#( 6.4857 6.3816 -6.7035) ; N7
|
||
|
|
#( 6.9740 5.3703 -4.7760) ; N9
|
||
|
|
#( 6.1133 6.1613 -5.4808) ; C8
|
||
|
|
#( 8.4084 6.0747 -9.0933) ; O6
|
||
|
|
#( 10.3759 4.5855 -8.3504) ; H1
|
||
|
|
#( 11.6254 3.3761 -7.1879) ; H21
|
||
|
|
#( 11.1917 3.0460 -5.5593) ; H22
|
||
|
|
#( 5.1705 6.6830 -5.3167) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG04
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
|
||
|
|
0.8304 -0.5567 -0.0237
|
||
|
|
0.1267 0.1473 0.9809
|
||
|
|
-0.5075 8.3929 0.2229)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 5.4352 8.2183 -2.7757) ; C5*
|
||
|
|
#( 5.3830 8.7883 -1.8481) ; H5*
|
||
|
|
#( 5.7729 8.7436 -3.6691) ; H5**
|
||
|
|
#( 6.4830 7.1518 -2.5252) ; C4*
|
||
|
|
#( 7.4749 7.5972 -2.4482) ; H4*
|
||
|
|
#( 6.1626 6.4620 -1.2827) ; O4*
|
||
|
|
#( 6.5431 5.0992 -1.3905) ; C1*
|
||
|
|
#( 7.2871 4.9328 -0.6114) ; H1*
|
||
|
|
#( 7.1852 4.8935 -2.7592) ; C2*
|
||
|
|
#( 6.8573 3.9363 -3.1645) ; H2**
|
||
|
|
#( 8.5780 5.1025 -2.6046) ; O2*
|
||
|
|
#( 8.9516 4.7577 -1.7902) ; H2*
|
||
|
|
#( 6.5522 6.0300 -3.5612) ; C3*
|
||
|
|
#( 5.5420 5.7356 -3.8459) ; H3*
|
||
|
|
#( 7.3487 6.4089 -4.6867) ; O3*
|
||
|
|
#( 3.6343 2.6680 2.0783) ; N1
|
||
|
|
#( 5.4505 3.9805 1.2446) ; N3
|
||
|
|
#( 4.7540 3.3816 2.1851) ; C2
|
||
|
|
#( 4.8805 3.7951 0.0354) ; C4
|
||
|
|
#( 3.7416 3.0925 -0.2305) ; C5
|
||
|
|
#( 3.0873 2.4980 0.8606) ; C6
|
||
|
|
rG
|
||
|
|
#( 5.1433 3.4373 3.4609) ; N2
|
||
|
|
#( 3.4605 3.1184 -1.5906) ; N7
|
||
|
|
#( 5.3247 4.2695 -1.1710) ; N9
|
||
|
|
#( 4.4244 3.8244 -2.0953) ; C8
|
||
|
|
#( 1.9600 1.7805 0.7462) ; O6
|
||
|
|
#( 3.2489 2.2879 2.9191) ; H1
|
||
|
|
#( 4.6785 3.0243 4.2568) ; H21
|
||
|
|
#( 5.9823 3.9654 3.6539) ; H22
|
||
|
|
#( 4.2675 3.8876 -3.1721) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG05
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5891 0.0449 0.8068 ; dgf-base-tfo
|
||
|
|
0.5375 0.7673 0.3498
|
||
|
|
-0.6034 0.6397 -0.4762
|
||
|
|
-0.3019 -3.7679 -9.5913)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.5778 6.6594 -4.0364) ; C5*
|
||
|
|
#( 4.9220 7.1963 -4.9204) ; H5*
|
||
|
|
#( 3.7996 5.9091 -4.1764) ; H5**
|
||
|
|
#( 5.7873 5.8869 -3.5482) ; C4*
|
||
|
|
#( 6.0405 5.0875 -4.2446) ; H4*
|
||
|
|
#( 6.9135 6.8036 -3.4310) ; O4*
|
||
|
|
#( 7.7293 6.4084 -2.3392) ; C1*
|
||
|
|
#( 8.7078 6.1815 -2.7624) ; H1*
|
||
|
|
#( 7.1305 5.1418 -1.7347) ; C2*
|
||
|
|
#( 7.2040 5.1982 -0.6486) ; H2**
|
||
|
|
#( 7.7417 4.0392 -2.3813) ; O2*
|
||
|
|
#( 8.6785 4.1443 -2.5630) ; H2*
|
||
|
|
#( 5.6666 5.2728 -2.1536) ; C3*
|
||
|
|
#( 5.1747 5.9805 -1.4863) ; H3*
|
||
|
|
#( 4.9997 4.0086 -2.1973) ; O3*
|
||
|
|
#( 10.2594 10.6774 -1.0056) ; N1
|
||
|
|
#( 9.7528 8.7080 -2.2631) ; N3
|
||
|
|
#( 10.4471 9.7876 -1.9791) ; C2
|
||
|
|
#( 8.7271 8.5575 -1.3991) ; C4
|
||
|
|
#( 8.4100 9.3803 -0.3580) ; C5
|
||
|
|
#( 9.2294 10.5030 -0.1574) ; C6
|
||
|
|
rG
|
||
|
|
#( 11.5110 10.1256 -2.7114) ; N2
|
||
|
|
#( 7.2891 8.9068 0.3121) ; N7
|
||
|
|
#( 7.7962 7.5519 -1.3859) ; N9
|
||
|
|
#( 6.9702 7.8292 -0.3353) ; C8
|
||
|
|
#( 9.0349 11.3951 0.8250) ; O6
|
||
|
|
#( 10.9013 11.4422 -0.9512) ; H1
|
||
|
|
#( 12.1031 10.9341 -2.5861) ; H21
|
||
|
|
#( 11.7369 9.5180 -3.4859) ; H22
|
||
|
|
#( 6.0888 7.3990 0.1403) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG06
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
|
||
|
|
0.1912 0.3054 -0.9328
|
||
|
|
-0.0141 -0.9494 -0.3137
|
||
|
|
5.7506 -5.1944 4.7470)
|
||
|
|
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
|
||
|
|
-0.0433 -0.4257 0.9038
|
||
|
|
-0.5788 0.7480 0.3246
|
||
|
|
1.5227 6.9114 -7.0765)
|
||
|
|
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
|
||
|
|
0.4552 0.6637 0.5935
|
||
|
|
-0.8042 0.0203 0.5941
|
||
|
|
-6.9472 -4.1186 -5.9108)
|
||
|
|
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
|
||
|
|
-0.8247 0.5587 -0.0878
|
||
|
|
0.0426 0.2162 0.9754
|
||
|
|
6.2694 -7.0540 3.3316)
|
||
|
|
#( 2.8930 8.5380 -3.3280) ; P
|
||
|
|
#( 1.6980 7.6960 -3.5570) ; O1P
|
||
|
|
#( 3.2260 9.5010 -4.4020) ; O2P
|
||
|
|
#( 4.1590 7.6040 -3.0340) ; O5*
|
||
|
|
#( 4.1214 6.7116 -1.9049) ; C5*
|
||
|
|
#( 3.3465 5.9610 -2.0607) ; H5*
|
||
|
|
#( 4.0789 7.2928 -0.9837) ; H5**
|
||
|
|
#( 5.4170 5.9293 -1.8186) ; C4*
|
||
|
|
#( 5.4506 5.3400 -0.9023) ; H4*
|
||
|
|
#( 5.5067 5.0417 -2.9703) ; O4*
|
||
|
|
#( 6.8650 4.9152 -3.3612) ; C1*
|
||
|
|
#( 7.1090 3.8577 -3.2603) ; H1*
|
||
|
|
#( 7.7152 5.7282 -2.3894) ; C2*
|
||
|
|
#( 8.5029 6.2356 -2.9463) ; H2**
|
||
|
|
#( 8.1036 4.8568 -1.3419) ; O2*
|
||
|
|
#( 8.3270 3.9651 -1.6184) ; H2*
|
||
|
|
#( 6.7003 6.7565 -1.8911) ; C3*
|
||
|
|
#( 6.5898 7.5329 -2.6482) ; H3*
|
||
|
|
#( 7.0505 7.2878 -0.6105) ; O3*
|
||
|
|
#( 6.6624 3.5061 -8.2986) ; N1
|
||
|
|
#( 6.5810 3.2570 -5.9221) ; N3
|
||
|
|
#( 6.5151 2.8263 -7.1625) ; C2
|
||
|
|
#( 6.8364 4.5817 -5.8882) ; C4
|
||
|
|
#( 7.0116 5.4064 -6.9609) ; C5
|
||
|
|
#( 6.9173 4.8260 -8.2361) ; C6
|
||
|
|
rG
|
||
|
|
#( 6.2717 1.5402 -7.4250) ; N2
|
||
|
|
#( 7.2573 6.7070 -6.5394) ; N7
|
||
|
|
#( 6.9740 5.3703 -4.7760) ; N9
|
||
|
|
#( 7.2238 6.6275 -5.2453) ; C8
|
||
|
|
#( 7.0668 5.5163 -9.3763) ; O6
|
||
|
|
#( 6.5754 2.9964 -9.1545) ; H1
|
||
|
|
#( 6.1908 1.1105 -8.3354) ; H21
|
||
|
|
#( 6.1346 0.9352 -6.6280) ; H22
|
||
|
|
#( 7.4108 7.6227 -4.8418) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG07
|
||
|
|
(nuc-const
|
||
|
|
#( 0.0894 -0.6059 0.7905 ; dgf-base-tfo
|
||
|
|
-0.6810 0.5420 0.4924
|
||
|
|
-0.7268 -0.5824 -0.3642
|
||
|
|
34.1424 45.9610 -11.8600)
|
||
|
|
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
|
||
|
|
-0.0427 0.2409 -0.9696
|
||
|
|
0.5010 -0.8345 -0.2294
|
||
|
|
4.0167 54.5377 12.4779)
|
||
|
|
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
|
||
|
|
-0.2867 -0.7872 -0.5460
|
||
|
|
0.8834 0.0032 -0.4686
|
||
|
|
-52.9020 18.6313 -0.6709)
|
||
|
|
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
|
||
|
|
0.9040 -0.4236 -0.0582
|
||
|
|
-0.1007 -0.0786 -0.9918
|
||
|
|
-7.6624 -25.2080 49.5181)
|
||
|
|
#( 31.3810 0.1400 47.5810) ; P
|
||
|
|
#( 29.9860 0.6630 47.6290) ; O1P
|
||
|
|
#( 31.7210 -0.6460 48.8090) ; O2P
|
||
|
|
#( 32.4940 1.2540 47.2740) ; O5*
|
||
|
|
#( 33.8709 0.7918 47.2113) ; C5*
|
||
|
|
#( 34.1386 0.5870 46.1747) ; H5*
|
||
|
|
#( 34.0186 -0.0095 47.9353) ; H5**
|
||
|
|
#( 34.7297 1.9687 47.6685) ; C4*
|
||
|
|
#( 35.7723 1.6845 47.8113) ; H4*
|
||
|
|
#( 34.6455 2.9768 46.6660) ; O4*
|
||
|
|
#( 34.1690 4.1829 47.2627) ; C1*
|
||
|
|
#( 35.0437 4.7633 47.5560) ; H1*
|
||
|
|
#( 33.4145 3.7532 48.4954) ; C2*
|
||
|
|
#( 32.4340 3.3797 48.2001) ; H2**
|
||
|
|
#( 33.3209 4.6953 49.5217) ; O2*
|
||
|
|
#( 33.2374 5.6059 49.2295) ; H2*
|
||
|
|
#( 34.2724 2.5970 48.9773) ; C3*
|
||
|
|
#( 33.6373 1.8935 49.5157) ; H3*
|
||
|
|
#( 35.3453 3.1884 49.7285) ; O3*
|
||
|
|
#( 34.0511 7.8930 43.7791) ; N1
|
||
|
|
#( 34.9937 6.3369 45.3199) ; N3
|
||
|
|
#( 35.0882 7.3126 44.4200) ; C2
|
||
|
|
#( 33.7190 5.9650 45.5374) ; C4
|
||
|
|
#( 32.5845 6.4770 44.9458) ; C5
|
||
|
|
#( 32.7430 7.5179 43.9914) ; C6
|
||
|
|
rG
|
||
|
|
#( 36.3030 7.7827 44.1036) ; N2
|
||
|
|
#( 31.4499 5.8335 45.4368) ; N7
|
||
|
|
#( 33.2760 4.9817 46.4043) ; N9
|
||
|
|
#( 31.9235 4.9639 46.2934) ; C8
|
||
|
|
#( 31.8602 8.1000 43.3695) ; O6
|
||
|
|
#( 34.2623 8.6223 43.1283) ; H1
|
||
|
|
#( 36.5188 8.5081 43.4347) ; H21
|
||
|
|
#( 37.0888 7.3524 44.5699) ; H22
|
||
|
|
#( 31.0815 4.4201 46.7218) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG08
|
||
|
|
(nuc-const
|
||
|
|
#( 0.2224 0.6335 0.7411 ; dgf-base-tfo
|
||
|
|
-0.3644 -0.6510 0.6659
|
||
|
|
0.9043 -0.4181 0.0861
|
||
|
|
-47.6824 -0.5823 -31.7554)
|
||
|
|
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
|
||
|
|
-0.0427 0.2409 -0.9696
|
||
|
|
0.5010 -0.8345 -0.2294
|
||
|
|
4.0167 54.5377 12.4779)
|
||
|
|
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
|
||
|
|
-0.2867 -0.7872 -0.5460
|
||
|
|
0.8834 0.0032 -0.4686
|
||
|
|
-52.9020 18.6313 -0.6709)
|
||
|
|
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
|
||
|
|
0.9040 -0.4236 -0.0582
|
||
|
|
-0.1007 -0.0786 -0.9918
|
||
|
|
-7.6624 -25.2080 49.5181)
|
||
|
|
#( 31.3810 0.1400 47.5810) ; P
|
||
|
|
#( 29.9860 0.6630 47.6290) ; O1P
|
||
|
|
#( 31.7210 -0.6460 48.8090) ; O2P
|
||
|
|
#( 32.4940 1.2540 47.2740) ; O5*
|
||
|
|
#( 32.5924 2.3488 48.2255) ; C5*
|
||
|
|
#( 33.3674 2.1246 48.9584) ; H5*
|
||
|
|
#( 31.5994 2.5917 48.6037) ; H5**
|
||
|
|
#( 33.0722 3.5577 47.4258) ; C4*
|
||
|
|
#( 33.0310 4.4778 48.0089) ; H4*
|
||
|
|
#( 34.4173 3.3055 47.0316) ; O4*
|
||
|
|
#( 34.5056 3.3910 45.6094) ; C1*
|
||
|
|
#( 34.7881 4.4152 45.3663) ; H1*
|
||
|
|
#( 33.1122 3.1198 45.1010) ; C2*
|
||
|
|
#( 32.9230 2.0469 45.1369) ; H2**
|
||
|
|
#( 32.7946 3.6590 43.8529) ; O2*
|
||
|
|
#( 33.5170 3.6707 43.2207) ; H2*
|
||
|
|
#( 32.2730 3.8173 46.1566) ; C3*
|
||
|
|
#( 31.3094 3.3123 46.2244) ; H3*
|
||
|
|
#( 32.2391 5.2039 45.7807) ; O3*
|
||
|
|
#( 39.3337 2.7157 44.1441) ; N1
|
||
|
|
#( 37.4430 3.8242 45.0824) ; N3
|
||
|
|
#( 38.7276 3.7646 44.7403) ; C2
|
||
|
|
#( 36.7791 2.6963 44.7704) ; C4
|
||
|
|
#( 37.2860 1.5653 44.1678) ; C5
|
||
|
|
#( 38.6647 1.5552 43.8235) ; C6
|
||
|
|
rG
|
||
|
|
#( 39.5123 4.8216 44.9936) ; N2
|
||
|
|
#( 36.2829 0.6110 44.0078) ; N7
|
||
|
|
#( 35.4394 2.4314 44.9931) ; N9
|
||
|
|
#( 35.2180 1.1815 44.5128) ; C8
|
||
|
|
#( 39.2907 0.6514 43.2796) ; O6
|
||
|
|
#( 40.3076 2.8048 43.9352) ; H1
|
||
|
|
#( 40.4994 4.9066 44.7977) ; H21
|
||
|
|
#( 39.0738 5.6108 45.4464) ; H22
|
||
|
|
#( 34.3856 0.4842 44.4185) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG09
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo
|
||
|
|
-0.1050 -0.3598 0.9271
|
||
|
|
-0.2196 0.9176 0.3312
|
||
|
|
45.6217 -38.9484 -12.3208)
|
||
|
|
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
|
||
|
|
-0.0427 0.2409 -0.9696
|
||
|
|
0.5010 -0.8345 -0.2294
|
||
|
|
4.0167 54.5377 12.4779)
|
||
|
|
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
|
||
|
|
-0.2867 -0.7872 -0.5460
|
||
|
|
0.8834 0.0032 -0.4686
|
||
|
|
-52.9020 18.6313 -0.6709)
|
||
|
|
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
|
||
|
|
0.9040 -0.4236 -0.0582
|
||
|
|
-0.1007 -0.0786 -0.9918
|
||
|
|
-7.6624 -25.2080 49.5181)
|
||
|
|
#( 31.3810 0.1400 47.5810) ; P
|
||
|
|
#( 29.9860 0.6630 47.6290) ; O1P
|
||
|
|
#( 31.7210 -0.6460 48.8090) ; O2P
|
||
|
|
#( 32.4940 1.2540 47.2740) ; O5*
|
||
|
|
#( 33.8709 0.7918 47.2113) ; C5*
|
||
|
|
#( 34.1386 0.5870 46.1747) ; H5*
|
||
|
|
#( 34.0186 -0.0095 47.9353) ; H5**
|
||
|
|
#( 34.7297 1.9687 47.6685) ; C4*
|
||
|
|
#( 34.5880 2.8482 47.0404) ; H4*
|
||
|
|
#( 34.3575 2.2770 49.0081) ; O4*
|
||
|
|
#( 35.5157 2.1993 49.8389) ; C1*
|
||
|
|
#( 35.9424 3.2010 49.8893) ; H1*
|
||
|
|
#( 36.4701 1.2820 49.1169) ; C2*
|
||
|
|
#( 36.1545 0.2498 49.2683) ; H2**
|
||
|
|
#( 37.8262 1.4547 49.4008) ; O2*
|
||
|
|
#( 38.0227 1.6945 50.3094) ; H2*
|
||
|
|
#( 36.2242 1.6797 47.6725) ; C3*
|
||
|
|
#( 36.4297 0.8197 47.0351) ; H3*
|
||
|
|
#( 37.0289 2.8480 47.4426) ; O3*
|
||
|
|
#( 34.3005 3.5042 54.6070) ; N1
|
||
|
|
#( 34.7693 3.7936 52.2874) ; N3
|
||
|
|
#( 34.4484 4.2541 53.4939) ; C2
|
||
|
|
#( 34.9354 2.4584 52.2785) ; C4
|
||
|
|
#( 34.8092 1.5915 53.3422) ; C5
|
||
|
|
#( 34.4646 2.1367 54.6085) ; C6
|
||
|
|
rG
|
||
|
|
#( 34.2514 5.5708 53.6503) ; N2
|
||
|
|
#( 35.0641 0.2835 52.9337) ; N7
|
||
|
|
#( 35.2669 1.6690 51.1915) ; N9
|
||
|
|
#( 35.3288 0.3954 51.6563) ; C8
|
||
|
|
#( 34.3151 1.5317 55.6650) ; O6
|
||
|
|
#( 34.0623 3.9797 55.4539) ; H1
|
||
|
|
#( 33.9950 6.0502 54.5016) ; H21
|
||
|
|
#( 34.3512 6.1432 52.8242) ; H22
|
||
|
|
#( 35.5414 -0.6006 51.2679) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rG10
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0980 -0.9723 0.2122 ; dgf-base-tfo
|
||
|
|
-0.9731 0.1383 0.1841
|
||
|
|
-0.2083 -0.1885 -0.9597
|
||
|
|
17.8469 38.8265 37.0475)
|
||
|
|
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
|
||
|
|
-0.0427 0.2409 -0.9696
|
||
|
|
0.5010 -0.8345 -0.2294
|
||
|
|
4.0167 54.5377 12.4779)
|
||
|
|
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
|
||
|
|
-0.2867 -0.7872 -0.5460
|
||
|
|
0.8834 0.0032 -0.4686
|
||
|
|
-52.9020 18.6313 -0.6709)
|
||
|
|
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
|
||
|
|
0.9040 -0.4236 -0.0582
|
||
|
|
-0.1007 -0.0786 -0.9918
|
||
|
|
-7.6624 -25.2080 49.5181)
|
||
|
|
#( 31.3810 0.1400 47.5810) ; P
|
||
|
|
#( 29.9860 0.6630 47.6290) ; O1P
|
||
|
|
#( 31.7210 -0.6460 48.8090) ; O2P
|
||
|
|
#( 32.4940 1.2540 47.2740) ; O5*
|
||
|
|
#( 32.5924 2.3488 48.2255) ; C5*
|
||
|
|
#( 33.3674 2.1246 48.9584) ; H5*
|
||
|
|
#( 31.5994 2.5917 48.6037) ; H5**
|
||
|
|
#( 33.0722 3.5577 47.4258) ; C4*
|
||
|
|
#( 34.0333 3.3761 46.9447) ; H4*
|
||
|
|
#( 32.0890 3.8338 46.4332) ; O4*
|
||
|
|
#( 31.6377 5.1787 46.5914) ; C1*
|
||
|
|
#( 32.2499 5.8016 45.9392) ; H1*
|
||
|
|
#( 31.9167 5.5319 48.0305) ; C2*
|
||
|
|
#( 31.1507 5.0820 48.6621) ; H2**
|
||
|
|
#( 32.0865 6.8890 48.3114) ; O2*
|
||
|
|
#( 31.5363 7.4819 47.7942) ; H2*
|
||
|
|
#( 33.2398 4.8224 48.2563) ; C3*
|
||
|
|
#( 33.3166 4.5570 49.3108) ; H3*
|
||
|
|
#( 34.2528 5.7056 47.7476) ; O3*
|
||
|
|
#( 28.2782 6.3049 42.9364) ; N1
|
||
|
|
#( 30.4001 5.8547 43.9258) ; N3
|
||
|
|
#( 29.6195 6.1568 42.8913) ; C2
|
||
|
|
#( 29.7005 5.7006 45.0649) ; C4
|
||
|
|
#( 28.3383 5.8221 45.2343) ; C5
|
||
|
|
#( 27.5519 6.1461 44.0958) ; C6
|
||
|
|
rG
|
||
|
|
#( 30.1838 6.3385 41.6890) ; N2
|
||
|
|
#( 27.9936 5.5926 46.5651) ; N7
|
||
|
|
#( 30.2046 5.3825 46.3136) ; N9
|
||
|
|
#( 29.1371 5.3398 47.1506) ; C8
|
||
|
|
#( 26.3361 6.3024 44.0495) ; O6
|
||
|
|
#( 27.8122 6.5394 42.0833) ; H1
|
||
|
|
#( 29.7125 6.5595 40.8235) ; H21
|
||
|
|
#( 31.1859 6.2231 41.6389) ; H22
|
||
|
|
#( 28.9406 5.1504 48.2059) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rGs
|
||
|
|
(list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10))
|
||
|
|
|
||
|
|
(define rU
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
|
||
|
|
-0.2669 0.5761 0.7726
|
||
|
|
-0.9631 -0.1296 -0.2361
|
||
|
|
0.1584 8.3434 0.5434)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2430 -8.2420 2.8260) ; C5*
|
||
|
|
#( 5.1974 -8.8497 1.9223) ; H5*
|
||
|
|
#( 5.5548 -8.7348 3.7469) ; H5**
|
||
|
|
#( 6.3140 -7.2060 2.5510) ; C4*
|
||
|
|
#( 7.2954 -7.6762 2.4898) ; H4*
|
||
|
|
#( 6.0140 -6.5420 1.2890) ; O4*
|
||
|
|
#( 6.4190 -5.1840 1.3620) ; C1*
|
||
|
|
#( 7.1608 -5.0495 0.5747) ; H1*
|
||
|
|
#( 7.0760 -4.9560 2.7270) ; C2*
|
||
|
|
#( 6.7770 -3.9803 3.1099) ; H2**
|
||
|
|
#( 8.4500 -5.1930 2.5810) ; O2*
|
||
|
|
#( 8.8309 -4.8755 1.7590) ; H2*
|
||
|
|
#( 6.4060 -6.0590 3.5580) ; C3*
|
||
|
|
#( 5.4021 -5.7313 3.8281) ; H3*
|
||
|
|
#( 7.1570 -6.4240 4.7070) ; O3*
|
||
|
|
#( 5.2170 -4.3260 1.1690) ; N1
|
||
|
|
#( 4.2960 -2.2560 0.6290) ; N3
|
||
|
|
#( 5.4330 -3.0200 0.7990) ; C2
|
||
|
|
#( 2.9930 -2.6780 0.7940) ; C4
|
||
|
|
#( 2.8670 -4.0630 1.1830) ; C5
|
||
|
|
#( 3.9570 -4.8300 1.3550) ; C6
|
||
|
|
rU
|
||
|
|
#( 6.5470 -2.5560 0.6290) ; O2
|
||
|
|
#( 2.0540 -1.9000 0.6130) ; O4
|
||
|
|
#( 4.4300 -1.3020 0.3600) ; H3
|
||
|
|
#( 1.9590 -4.4570 1.3250) ; H5
|
||
|
|
#( 3.8460 -5.7860 1.6240) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU01
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
|
||
|
|
-0.2523 0.5817 0.7733
|
||
|
|
-0.9675 -0.1404 -0.2101
|
||
|
|
0.2031 8.3874 0.4228)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2416 -8.2422 2.8181) ; C5*
|
||
|
|
#( 5.2050 -8.8128 1.8901) ; H5*
|
||
|
|
#( 5.5368 -8.7738 3.7227) ; H5**
|
||
|
|
#( 6.3232 -7.2037 2.6002) ; C4*
|
||
|
|
#( 7.3048 -7.6757 2.5577) ; H4*
|
||
|
|
#( 6.0635 -6.5092 1.3456) ; O4*
|
||
|
|
#( 6.4697 -5.1547 1.4629) ; C1*
|
||
|
|
#( 7.2354 -5.0043 0.7018) ; H1*
|
||
|
|
#( 7.0856 -4.9610 2.8521) ; C2*
|
||
|
|
#( 6.7777 -3.9935 3.2487) ; H2**
|
||
|
|
#( 8.4627 -5.1992 2.7423) ; O2*
|
||
|
|
#( 8.8693 -4.8638 1.9399) ; H2*
|
||
|
|
#( 6.3877 -6.0809 3.6362) ; C3*
|
||
|
|
#( 5.3770 -5.7562 3.8834) ; H3*
|
||
|
|
#( 7.1024 -6.4754 4.7985) ; O3*
|
||
|
|
#( 5.2764 -4.2883 1.2538) ; N1
|
||
|
|
#( 4.3777 -2.2062 0.7229) ; N3
|
||
|
|
#( 5.5069 -2.9779 0.9088) ; C2
|
||
|
|
#( 3.0693 -2.6246 0.8500) ; C4
|
||
|
|
#( 2.9279 -4.0146 1.2149) ; C5
|
||
|
|
#( 4.0101 -4.7892 1.4017) ; C6
|
||
|
|
rU
|
||
|
|
#( 6.6267 -2.5166 0.7728) ; O2
|
||
|
|
#( 2.1383 -1.8396 0.6581) ; O4
|
||
|
|
#( 4.5223 -1.2489 0.4716) ; H3
|
||
|
|
#( 2.0151 -4.4065 1.3290) ; H5
|
||
|
|
#( 3.8886 -5.7486 1.6535) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU02
|
||
|
|
(nuc-const
|
||
|
|
#( 0.5141 0.0246 0.8574 ; dgf-base-tfo
|
||
|
|
-0.5547 -0.7529 0.3542
|
||
|
|
0.6542 -0.6577 -0.3734
|
||
|
|
-9.1111 -3.4598 -3.2939)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 4.3825 -6.6585 4.0489) ; C5*
|
||
|
|
#( 4.6841 -7.2019 4.9443) ; H5*
|
||
|
|
#( 3.6189 -5.8889 4.1625) ; H5**
|
||
|
|
#( 5.6255 -5.9175 3.5998) ; C4*
|
||
|
|
#( 5.8732 -5.1228 4.3034) ; H4*
|
||
|
|
#( 6.7337 -6.8605 3.5222) ; O4*
|
||
|
|
#( 7.5932 -6.4923 2.4548) ; C1*
|
||
|
|
#( 8.5661 -6.2983 2.9064) ; H1*
|
||
|
|
#( 7.0527 -5.2012 1.8322) ; C2*
|
||
|
|
#( 7.1627 -5.2525 0.7490) ; H2**
|
||
|
|
#( 7.6666 -4.1249 2.4880) ; O2*
|
||
|
|
#( 8.5944 -4.2543 2.6981) ; H2*
|
||
|
|
#( 5.5661 -5.3029 2.2009) ; C3*
|
||
|
|
#( 5.0841 -6.0018 1.5172) ; H3*
|
||
|
|
#( 4.9062 -4.0452 2.2042) ; O3*
|
||
|
|
#( 7.6298 -7.6136 1.4752) ; N1
|
||
|
|
#( 8.6945 -8.7046 -0.2857) ; N3
|
||
|
|
#( 8.6943 -7.6514 0.6066) ; C2
|
||
|
|
#( 7.7426 -9.6987 -0.3801) ; C4
|
||
|
|
#( 6.6642 -9.5742 0.5722) ; C5
|
||
|
|
#( 6.6391 -8.5592 1.4526) ; C6
|
||
|
|
rU
|
||
|
|
#( 9.5840 -6.8186 0.6136) ; O2
|
||
|
|
#( 7.8505 -10.5925 -1.2223) ; O4
|
||
|
|
#( 9.4601 -8.7514 -0.9277) ; H3
|
||
|
|
#( 5.9281 -10.2509 0.5782) ; H5
|
||
|
|
#( 5.8831 -8.4931 2.1028) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU03
|
||
|
|
(nuc-const
|
||
|
|
#( -0.4993 0.0476 0.8651 ; dgf-base-tfo
|
||
|
|
0.8078 -0.3353 0.4847
|
||
|
|
0.3132 0.9409 0.1290
|
||
|
|
6.2989 -5.2303 -3.8577)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 3.9938 -6.7042 1.9023) ; C5*
|
||
|
|
#( 3.2332 -5.9343 2.0319) ; H5*
|
||
|
|
#( 3.9666 -7.2863 0.9812) ; H5**
|
||
|
|
#( 5.3098 -5.9546 1.8564) ; C4*
|
||
|
|
#( 5.3863 -5.3702 0.9395) ; H4*
|
||
|
|
#( 5.3851 -5.0642 3.0076) ; O4*
|
||
|
|
#( 6.7315 -4.9724 3.4462) ; C1*
|
||
|
|
#( 7.0033 -3.9202 3.3619) ; H1*
|
||
|
|
#( 7.5997 -5.8018 2.4948) ; C2*
|
||
|
|
#( 8.3627 -6.3254 3.0707) ; H2**
|
||
|
|
#( 8.0410 -4.9501 1.4724) ; O2*
|
||
|
|
#( 8.2781 -4.0644 1.7570) ; H2*
|
||
|
|
#( 6.5701 -6.8129 1.9714) ; C3*
|
||
|
|
#( 6.4186 -7.5809 2.7299) ; H3*
|
||
|
|
#( 6.9357 -7.3841 0.7235) ; O3*
|
||
|
|
#( 6.8024 -5.4718 4.8475) ; N1
|
||
|
|
#( 7.9218 -5.5700 6.8877) ; N3
|
||
|
|
#( 7.8908 -5.0886 5.5944) ; C2
|
||
|
|
#( 6.9789 -6.3827 7.4823) ; C4
|
||
|
|
#( 5.8742 -6.7319 6.6202) ; C5
|
||
|
|
#( 5.8182 -6.2769 5.3570) ; C6
|
||
|
|
rU
|
||
|
|
#( 8.7747 -4.3728 5.1568) ; O2
|
||
|
|
#( 7.1154 -6.7509 8.6509) ; O4
|
||
|
|
#( 8.7055 -5.3037 7.4491) ; H3
|
||
|
|
#( 5.1416 -7.3178 6.9665) ; H5
|
||
|
|
#( 5.0441 -6.5310 4.7784) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU04
|
||
|
|
(nuc-const
|
||
|
|
#( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
|
||
|
|
-0.8129 0.5817 0.0273
|
||
|
|
-0.1334 -0.1404 -0.9811
|
||
|
|
-0.3279 8.3874 0.3355)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2416 -8.2422 2.8181) ; C5*
|
||
|
|
#( 5.2050 -8.8128 1.8901) ; H5*
|
||
|
|
#( 5.5368 -8.7738 3.7227) ; H5**
|
||
|
|
#( 6.3232 -7.2037 2.6002) ; C4*
|
||
|
|
#( 7.3048 -7.6757 2.5577) ; H4*
|
||
|
|
#( 6.0635 -6.5092 1.3456) ; O4*
|
||
|
|
#( 6.4697 -5.1547 1.4629) ; C1*
|
||
|
|
#( 7.2354 -5.0043 0.7018) ; H1*
|
||
|
|
#( 7.0856 -4.9610 2.8521) ; C2*
|
||
|
|
#( 6.7777 -3.9935 3.2487) ; H2**
|
||
|
|
#( 8.4627 -5.1992 2.7423) ; O2*
|
||
|
|
#( 8.8693 -4.8638 1.9399) ; H2*
|
||
|
|
#( 6.3877 -6.0809 3.6362) ; C3*
|
||
|
|
#( 5.3770 -5.7562 3.8834) ; H3*
|
||
|
|
#( 7.1024 -6.4754 4.7985) ; O3*
|
||
|
|
#( 5.2764 -4.2883 1.2538) ; N1
|
||
|
|
#( 3.8961 -3.0896 -0.1893) ; N3
|
||
|
|
#( 5.0095 -3.8907 -0.0346) ; C2
|
||
|
|
#( 3.0480 -2.6632 0.8116) ; C4
|
||
|
|
#( 3.4093 -3.1310 2.1292) ; C5
|
||
|
|
#( 4.4878 -3.9124 2.3088) ; C6
|
||
|
|
rU
|
||
|
|
#( 5.7005 -4.2164 -0.9842) ; O2
|
||
|
|
#( 2.0800 -1.9458 0.5503) ; O4
|
||
|
|
#( 3.6834 -2.7882 -1.1190) ; H3
|
||
|
|
#( 2.8508 -2.8721 2.9172) ; H5
|
||
|
|
#( 4.7188 -4.2247 3.2295) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU05
|
||
|
|
(nuc-const
|
||
|
|
#( -0.6298 0.0246 0.7763 ; dgf-base-tfo
|
||
|
|
-0.5226 -0.7529 -0.4001
|
||
|
|
0.5746 -0.6577 0.4870
|
||
|
|
-0.0208 -3.4598 -9.6882)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 4.3825 -6.6585 4.0489) ; C5*
|
||
|
|
#( 4.6841 -7.2019 4.9443) ; H5*
|
||
|
|
#( 3.6189 -5.8889 4.1625) ; H5**
|
||
|
|
#( 5.6255 -5.9175 3.5998) ; C4*
|
||
|
|
#( 5.8732 -5.1228 4.3034) ; H4*
|
||
|
|
#( 6.7337 -6.8605 3.5222) ; O4*
|
||
|
|
#( 7.5932 -6.4923 2.4548) ; C1*
|
||
|
|
#( 8.5661 -6.2983 2.9064) ; H1*
|
||
|
|
#( 7.0527 -5.2012 1.8322) ; C2*
|
||
|
|
#( 7.1627 -5.2525 0.7490) ; H2**
|
||
|
|
#( 7.6666 -4.1249 2.4880) ; O2*
|
||
|
|
#( 8.5944 -4.2543 2.6981) ; H2*
|
||
|
|
#( 5.5661 -5.3029 2.2009) ; C3*
|
||
|
|
#( 5.0841 -6.0018 1.5172) ; H3*
|
||
|
|
#( 4.9062 -4.0452 2.2042) ; O3*
|
||
|
|
#( 7.6298 -7.6136 1.4752) ; N1
|
||
|
|
#( 8.5977 -9.5977 0.7329) ; N3
|
||
|
|
#( 8.5951 -8.5745 1.6594) ; C2
|
||
|
|
#( 7.7372 -9.7371 -0.3364) ; C4
|
||
|
|
#( 6.7596 -8.6801 -0.4476) ; C5
|
||
|
|
#( 6.7338 -7.6721 0.4408) ; C6
|
||
|
|
rU
|
||
|
|
#( 9.3993 -8.5377 2.5743) ; O2
|
||
|
|
#( 7.8374 -10.6990 -1.1008) ; O4
|
||
|
|
#( 9.2924 -10.3081 0.8477) ; H3
|
||
|
|
#( 6.0932 -8.6982 -1.1929) ; H5
|
||
|
|
#( 6.0481 -6.9515 0.3446) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU06
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
|
||
|
|
-0.1792 -0.3353 0.9249
|
||
|
|
-0.0141 0.9409 0.3384
|
||
|
|
5.7793 -5.2303 4.5997)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 3.9938 -6.7042 1.9023) ; C5*
|
||
|
|
#( 3.2332 -5.9343 2.0319) ; H5*
|
||
|
|
#( 3.9666 -7.2863 0.9812) ; H5**
|
||
|
|
#( 5.3098 -5.9546 1.8564) ; C4*
|
||
|
|
#( 5.3863 -5.3702 0.9395) ; H4*
|
||
|
|
#( 5.3851 -5.0642 3.0076) ; O4*
|
||
|
|
#( 6.7315 -4.9724 3.4462) ; C1*
|
||
|
|
#( 7.0033 -3.9202 3.3619) ; H1*
|
||
|
|
#( 7.5997 -5.8018 2.4948) ; C2*
|
||
|
|
#( 8.3627 -6.3254 3.0707) ; H2**
|
||
|
|
#( 8.0410 -4.9501 1.4724) ; O2*
|
||
|
|
#( 8.2781 -4.0644 1.7570) ; H2*
|
||
|
|
#( 6.5701 -6.8129 1.9714) ; C3*
|
||
|
|
#( 6.4186 -7.5809 2.7299) ; H3*
|
||
|
|
#( 6.9357 -7.3841 0.7235) ; O3*
|
||
|
|
#( 6.8024 -5.4718 4.8475) ; N1
|
||
|
|
#( 6.6920 -5.0495 7.1354) ; N3
|
||
|
|
#( 6.6201 -4.5500 5.8506) ; C2
|
||
|
|
#( 6.9254 -6.3614 7.4926) ; C4
|
||
|
|
#( 7.1046 -7.2543 6.3718) ; C5
|
||
|
|
#( 7.0391 -6.7951 5.1106) ; C6
|
||
|
|
rU
|
||
|
|
#( 6.4083 -3.3696 5.6340) ; O2
|
||
|
|
#( 6.9679 -6.6901 8.6800) ; O4
|
||
|
|
#( 6.5626 -4.3957 7.8812) ; H3
|
||
|
|
#( 7.2781 -8.2254 6.5350) ; H5
|
||
|
|
#( 7.1657 -7.4312 4.3503) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU07
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9434 0.3172 0.0971 ; dgf-base-tfo
|
||
|
|
0.2294 0.4125 0.8816
|
||
|
|
0.2396 0.8539 -0.4619
|
||
|
|
8.3625 -52.7147 1.3745)
|
||
|
|
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
|
||
|
|
-0.8297 0.4733 -0.2959
|
||
|
|
0.4850 0.8737 0.0379
|
||
|
|
-14.7774 -45.2464 21.9088)
|
||
|
|
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
|
||
|
|
-0.5932 -0.6591 0.4624
|
||
|
|
-0.7980 0.4055 -0.4458
|
||
|
|
43.7634 4.3296 28.4890)
|
||
|
|
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
|
||
|
|
0.6803 0.3317 0.6536
|
||
|
|
-0.1673 -0.7979 0.5791
|
||
|
|
-17.1858 41.4390 -27.0751)
|
||
|
|
#( 21.3880 15.0780 45.5770) ; P
|
||
|
|
#( 21.9980 14.5500 46.8210) ; O1P
|
||
|
|
#( 21.1450 14.0270 44.5420) ; O2P
|
||
|
|
#( 22.1250 16.3600 44.9460) ; O5*
|
||
|
|
#( 21.5037 16.8594 43.7323) ; C5*
|
||
|
|
#( 20.8147 17.6663 43.9823) ; H5*
|
||
|
|
#( 21.1086 16.0230 43.1557) ; H5**
|
||
|
|
#( 22.5654 17.4874 42.8616) ; C4*
|
||
|
|
#( 22.1584 17.7243 41.8785) ; H4*
|
||
|
|
#( 23.0557 18.6826 43.4751) ; O4*
|
||
|
|
#( 24.4788 18.6151 43.6455) ; C1*
|
||
|
|
#( 24.9355 19.0840 42.7739) ; H1*
|
||
|
|
#( 24.7958 17.1427 43.6474) ; C2*
|
||
|
|
#( 24.5652 16.7400 44.6336) ; H2**
|
||
|
|
#( 26.1041 16.8773 43.2455) ; O2*
|
||
|
|
#( 26.7516 17.5328 43.5149) ; H2*
|
||
|
|
#( 23.8109 16.5979 42.6377) ; C3*
|
||
|
|
#( 23.5756 15.5686 42.9084) ; H3*
|
||
|
|
#( 24.2890 16.7447 41.2729) ; O3*
|
||
|
|
#( 24.9420 19.2174 44.8923) ; N1
|
||
|
|
#( 25.2655 20.5636 44.8883) ; N3
|
||
|
|
#( 25.1663 21.2219 43.8561) ; C2
|
||
|
|
#( 25.6911 21.1219 46.0494) ; C4
|
||
|
|
#( 25.8051 20.4068 47.2048) ; C5
|
||
|
|
#( 26.2093 20.9962 48.2534) ; C6
|
||
|
|
rU
|
||
|
|
#( 25.4692 19.0221 47.2053) ; O2
|
||
|
|
#( 25.0502 18.4827 46.0370) ; O4
|
||
|
|
#( 25.9599 22.1772 46.0966) ; H3
|
||
|
|
#( 25.5545 18.4409 48.1234) ; H5
|
||
|
|
#( 24.7854 17.4265 45.9883) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU08
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0080 -0.7928 0.6094 ; dgf-base-tfo
|
||
|
|
-0.7512 0.4071 0.5197
|
||
|
|
-0.6601 -0.4536 -0.5988
|
||
|
|
44.1482 30.7036 2.1088)
|
||
|
|
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
|
||
|
|
-0.8297 0.4733 -0.2959
|
||
|
|
0.4850 0.8737 0.0379
|
||
|
|
-14.7774 -45.2464 21.9088)
|
||
|
|
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
|
||
|
|
-0.5932 -0.6591 0.4624
|
||
|
|
-0.7980 0.4055 -0.4458
|
||
|
|
43.7634 4.3296 28.4890)
|
||
|
|
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
|
||
|
|
0.6803 0.3317 0.6536
|
||
|
|
-0.1673 -0.7979 0.5791
|
||
|
|
-17.1858 41.4390 -27.0751)
|
||
|
|
#( 21.3880 15.0780 45.5770) ; P
|
||
|
|
#( 21.9980 14.5500 46.8210) ; O1P
|
||
|
|
#( 21.1450 14.0270 44.5420) ; O2P
|
||
|
|
#( 22.1250 16.3600 44.9460) ; O5*
|
||
|
|
#( 23.5096 16.1227 44.5783) ; C5*
|
||
|
|
#( 23.5649 15.8588 43.5222) ; H5*
|
||
|
|
#( 23.9621 15.4341 45.2919) ; H5**
|
||
|
|
#( 24.2805 17.4138 44.7151) ; C4*
|
||
|
|
#( 25.3492 17.2309 44.6030) ; H4*
|
||
|
|
#( 23.8497 18.3471 43.7208) ; O4*
|
||
|
|
#( 23.4090 19.5681 44.3321) ; C1*
|
||
|
|
#( 24.2595 20.2496 44.3524) ; H1*
|
||
|
|
#( 23.0418 19.1813 45.7407) ; C2*
|
||
|
|
#( 22.0532 18.7224 45.7273) ; H2**
|
||
|
|
#( 23.1307 20.2521 46.6291) ; O2*
|
||
|
|
#( 22.8888 21.1051 46.2611) ; H2*
|
||
|
|
#( 24.0799 18.1326 46.0700) ; C3*
|
||
|
|
#( 23.6490 17.4370 46.7900) ; H3*
|
||
|
|
#( 25.3329 18.7227 46.5109) ; O3*
|
||
|
|
#( 22.2515 20.1624 43.6698) ; N1
|
||
|
|
#( 22.4760 21.0609 42.6406) ; N3
|
||
|
|
#( 23.6229 21.3462 42.3061) ; C2
|
||
|
|
#( 21.3986 21.6081 42.0236) ; C4
|
||
|
|
#( 20.1189 21.3012 42.3804) ; C5
|
||
|
|
#( 19.1599 21.8516 41.7578) ; C6
|
||
|
|
rU
|
||
|
|
#( 19.8919 20.3745 43.4387) ; O2
|
||
|
|
#( 20.9790 19.8423 44.0440) ; O4
|
||
|
|
#( 21.5235 22.3222 41.2097) ; H3
|
||
|
|
#( 18.8732 20.1200 43.7312) ; H5
|
||
|
|
#( 20.8545 19.1313 44.8608) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU09
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0317 0.1374 0.9900 ; dgf-base-tfo
|
||
|
|
-0.3422 -0.9321 0.1184
|
||
|
|
0.9391 -0.3351 0.0765
|
||
|
|
-32.1929 25.8198 -28.5088)
|
||
|
|
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
|
||
|
|
-0.8297 0.4733 -0.2959
|
||
|
|
0.4850 0.8737 0.0379
|
||
|
|
-14.7774 -45.2464 21.9088)
|
||
|
|
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
|
||
|
|
-0.5932 -0.6591 0.4624
|
||
|
|
-0.7980 0.4055 -0.4458
|
||
|
|
43.7634 4.3296 28.4890)
|
||
|
|
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
|
||
|
|
0.6803 0.3317 0.6536
|
||
|
|
-0.1673 -0.7979 0.5791
|
||
|
|
-17.1858 41.4390 -27.0751)
|
||
|
|
#( 21.3880 15.0780 45.5770) ; P
|
||
|
|
#( 21.9980 14.5500 46.8210) ; O1P
|
||
|
|
#( 21.1450 14.0270 44.5420) ; O2P
|
||
|
|
#( 22.1250 16.3600 44.9460) ; O5*
|
||
|
|
#( 21.5037 16.8594 43.7323) ; C5*
|
||
|
|
#( 20.8147 17.6663 43.9823) ; H5*
|
||
|
|
#( 21.1086 16.0230 43.1557) ; H5**
|
||
|
|
#( 22.5654 17.4874 42.8616) ; C4*
|
||
|
|
#( 23.0565 18.3036 43.3915) ; H4*
|
||
|
|
#( 23.5375 16.5054 42.4925) ; O4*
|
||
|
|
#( 23.6574 16.4257 41.0649) ; C1*
|
||
|
|
#( 24.4701 17.0882 40.7671) ; H1*
|
||
|
|
#( 22.3525 16.9643 40.5396) ; C2*
|
||
|
|
#( 21.5993 16.1799 40.6133) ; H2**
|
||
|
|
#( 22.4693 17.4849 39.2515) ; O2*
|
||
|
|
#( 23.0899 17.0235 38.6827) ; H2*
|
||
|
|
#( 22.0341 18.0633 41.5279) ; C3*
|
||
|
|
#( 20.9509 18.1709 41.5846) ; H3*
|
||
|
|
#( 22.7249 19.3020 41.2100) ; O3*
|
||
|
|
#( 23.8580 15.0648 40.5757) ; N1
|
||
|
|
#( 25.1556 14.5982 40.4523) ; N3
|
||
|
|
#( 26.1047 15.3210 40.7448) ; C2
|
||
|
|
#( 25.3391 13.3315 40.0020) ; C4
|
||
|
|
#( 24.2974 12.5148 39.6749) ; C5
|
||
|
|
#( 24.5450 11.3410 39.2610) ; C6
|
||
|
|
rU
|
||
|
|
#( 22.9633 12.9979 39.8053) ; O2
|
||
|
|
#( 22.8009 14.2648 40.2524) ; O4
|
||
|
|
#( 26.3414 12.9194 39.8855) ; H3
|
||
|
|
#( 22.1227 12.3533 39.5486) ; H5
|
||
|
|
#( 21.7989 14.6788 40.3650) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU10
|
||
|
|
(nuc-const
|
||
|
|
#( -0.9674 0.1021 -0.2318 ; dgf-base-tfo
|
||
|
|
-0.2514 -0.2766 0.9275
|
||
|
|
0.0306 0.9555 0.2933
|
||
|
|
27.8571 -42.1305 -24.4563)
|
||
|
|
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
|
||
|
|
-0.8297 0.4733 -0.2959
|
||
|
|
0.4850 0.8737 0.0379
|
||
|
|
-14.7774 -45.2464 21.9088)
|
||
|
|
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
|
||
|
|
-0.5932 -0.6591 0.4624
|
||
|
|
-0.7980 0.4055 -0.4458
|
||
|
|
43.7634 4.3296 28.4890)
|
||
|
|
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
|
||
|
|
0.6803 0.3317 0.6536
|
||
|
|
-0.1673 -0.7979 0.5791
|
||
|
|
-17.1858 41.4390 -27.0751)
|
||
|
|
#( 21.3880 15.0780 45.5770) ; P
|
||
|
|
#( 21.9980 14.5500 46.8210) ; O1P
|
||
|
|
#( 21.1450 14.0270 44.5420) ; O2P
|
||
|
|
#( 22.1250 16.3600 44.9460) ; O5*
|
||
|
|
#( 23.5096 16.1227 44.5783) ; C5*
|
||
|
|
#( 23.5649 15.8588 43.5222) ; H5*
|
||
|
|
#( 23.9621 15.4341 45.2919) ; H5**
|
||
|
|
#( 24.2805 17.4138 44.7151) ; C4*
|
||
|
|
#( 23.8509 18.1819 44.0720) ; H4*
|
||
|
|
#( 24.2506 17.8583 46.0741) ; O4*
|
||
|
|
#( 25.5830 18.0320 46.5775) ; C1*
|
||
|
|
#( 25.8569 19.0761 46.4256) ; H1*
|
||
|
|
#( 26.4410 17.1555 45.7033) ; C2*
|
||
|
|
#( 26.3459 16.1253 46.0462) ; H2**
|
||
|
|
#( 27.7649 17.5888 45.6478) ; O2*
|
||
|
|
#( 28.1004 17.9719 46.4616) ; H2*
|
||
|
|
#( 25.7796 17.2997 44.3513) ; C3*
|
||
|
|
#( 25.9478 16.3824 43.7871) ; H3*
|
||
|
|
#( 26.2154 18.4984 43.6541) ; O3*
|
||
|
|
#( 25.7321 17.6281 47.9726) ; N1
|
||
|
|
#( 25.5136 18.5779 48.9560) ; N3
|
||
|
|
#( 25.2079 19.7276 48.6503) ; C2
|
||
|
|
#( 25.6482 18.1987 50.2518) ; C4
|
||
|
|
#( 25.9847 16.9266 50.6092) ; C5
|
||
|
|
#( 26.0918 16.6439 51.8416) ; C6
|
||
|
|
rU
|
||
|
|
#( 26.2067 15.9515 49.5943) ; O2
|
||
|
|
#( 26.0713 16.3497 48.3080) ; O4
|
||
|
|
#( 25.4890 18.9105 51.0618) ; H3
|
||
|
|
#( 26.4742 14.9310 49.8682) ; H5
|
||
|
|
#( 26.2346 15.6394 47.4975) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rUs
|
||
|
|
(list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10))
|
||
|
|
|
||
|
|
(define rG*
|
||
|
|
(nuc-const
|
||
|
|
#( -0.2067 -0.0264 0.9780 ; dgf-base-tfo
|
||
|
|
0.9770 -0.0586 0.2049
|
||
|
|
0.0519 0.9979 0.0379
|
||
|
|
1.0331 -46.8078 -36.4742)
|
||
|
|
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
|
||
|
|
-0.0427 0.2409 -0.9696
|
||
|
|
0.5010 -0.8345 -0.2294
|
||
|
|
4.0167 54.5377 12.4779)
|
||
|
|
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
|
||
|
|
-0.2867 -0.7872 -0.5460
|
||
|
|
0.8834 0.0032 -0.4686
|
||
|
|
-52.9020 18.6313 -0.6709)
|
||
|
|
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
|
||
|
|
0.9040 -0.4236 -0.0582
|
||
|
|
-0.1007 -0.0786 -0.9918
|
||
|
|
-7.6624 -25.2080 49.5181)
|
||
|
|
#( 31.3810 0.1400 47.5810) ; P
|
||
|
|
#( 29.9860 0.6630 47.6290) ; O1P
|
||
|
|
#( 31.7210 -0.6460 48.8090) ; O2P
|
||
|
|
#( 32.4940 1.2540 47.2740) ; O5*
|
||
|
|
#( 32.1610 2.2370 46.2560) ; C5*
|
||
|
|
#( 31.2986 2.8190 46.5812) ; H5*
|
||
|
|
#( 32.0980 1.7468 45.2845) ; H5**
|
||
|
|
#( 33.3476 3.1959 46.1947) ; C4*
|
||
|
|
#( 33.2668 3.8958 45.3630) ; H4*
|
||
|
|
#( 33.3799 3.9183 47.4216) ; O4*
|
||
|
|
#( 34.6515 3.7222 48.0398) ; C1*
|
||
|
|
#( 35.2947 4.5412 47.7180) ; H1*
|
||
|
|
#( 35.1756 2.4228 47.4827) ; C2*
|
||
|
|
#( 34.6778 1.5937 47.9856) ; H2**
|
||
|
|
#( 36.5631 2.2672 47.4798) ; O2*
|
||
|
|
#( 37.0163 2.6579 48.2305) ; H2*
|
||
|
|
#( 34.6953 2.5043 46.0448) ; C3*
|
||
|
|
#( 34.5444 1.4917 45.6706) ; H3*
|
||
|
|
#( 35.6679 3.3009 45.3487) ; O3*
|
||
|
|
#( 37.4804 4.0914 52.2559) ; N1
|
||
|
|
#( 36.9670 4.1312 49.9281) ; N3
|
||
|
|
#( 37.8045 4.2519 50.9550) ; C2
|
||
|
|
#( 35.7171 3.8264 50.3222) ; C4
|
||
|
|
#( 35.2668 3.6420 51.6115) ; C5
|
||
|
|
#( 36.2037 3.7829 52.6706) ; C6
|
||
|
|
rG
|
||
|
|
#( 39.0869 4.5552 50.7092) ; N2
|
||
|
|
#( 33.9075 3.3338 51.6102) ; N7
|
||
|
|
#( 34.6126 3.6358 49.5108) ; N9
|
||
|
|
#( 33.5805 3.3442 50.3425) ; C8
|
||
|
|
#( 35.9958 3.6512 53.8724) ; O6
|
||
|
|
#( 38.2106 4.2053 52.9295) ; H1
|
||
|
|
#( 39.8218 4.6863 51.3896) ; H21
|
||
|
|
#( 39.3420 4.6857 49.7407) ; H22
|
||
|
|
#( 32.5194 3.1070 50.2664) ; H8
|
||
|
|
))
|
||
|
|
|
||
|
|
(define rU*
|
||
|
|
(nuc-const
|
||
|
|
#( -0.0109 0.5907 0.8068 ; dgf-base-tfo
|
||
|
|
0.2217 -0.7853 0.5780
|
||
|
|
0.9751 0.1852 -0.1224
|
||
|
|
-1.4225 -11.0956 -2.5217)
|
||
|
|
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
|
||
|
|
0.0649 0.4366 -0.8973
|
||
|
|
0.5521 -0.7648 -0.3322
|
||
|
|
1.6833 6.8060 -7.0011)
|
||
|
|
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
|
||
|
|
-0.4628 -0.6450 -0.6082
|
||
|
|
0.8168 -0.0436 -0.5753
|
||
|
|
-6.8179 -3.9778 -5.9887)
|
||
|
|
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
|
||
|
|
0.8103 -0.5790 0.0906
|
||
|
|
-0.0255 -0.1894 -0.9816
|
||
|
|
6.1203 -7.1051 3.1984)
|
||
|
|
#( 2.6760 -8.4960 3.2880) ; P
|
||
|
|
#( 1.4950 -7.6230 3.4770) ; O1P
|
||
|
|
#( 2.9490 -9.4640 4.3740) ; O2P
|
||
|
|
#( 3.9730 -7.5950 3.0340) ; O5*
|
||
|
|
#( 5.2430 -8.2420 2.8260) ; C5*
|
||
|
|
#( 5.1974 -8.8497 1.9223) ; H5*
|
||
|
|
#( 5.5548 -8.7348 3.7469) ; H5**
|
||
|
|
#( 6.3140 -7.2060 2.5510) ; C4*
|
||
|
|
#( 5.8744 -6.2116 2.4731) ; H4*
|
||
|
|
#( 7.2798 -7.2260 3.6420) ; O4*
|
||
|
|
#( 8.5733 -6.9410 3.1329) ; C1*
|
||
|
|
#( 8.9047 -6.0374 3.6446) ; H1*
|
||
|
|
#( 8.4429 -6.6596 1.6327) ; C2*
|
||
|
|
#( 9.2880 -7.1071 1.1096) ; H2**
|
||
|
|
#( 8.2502 -5.2799 1.4754) ; O2*
|
||
|
|
#( 8.7676 -4.7284 2.0667) ; H2*
|
||
|
|
#( 7.1642 -7.4416 1.3021) ; C3*
|
||
|
|
#( 7.4125 -8.5002 1.2260) ; H3*
|
||
|
|
#( 6.5160 -6.9772 0.1267) ; O3*
|
||
|
|
#( 9.4531 -8.1107 3.4087) ; N1
|
||
|
|
#( 11.5931 -9.0015 3.6357) ; N3
|
||
|
|
#( 10.8101 -7.8950 3.3748) ; C2
|
||
|
|
#( 11.1439 -10.2744 3.9206) ; C4
|
||
|
|
#( 9.7056 -10.4026 3.9332) ; C5
|
||
|
|
#( 8.9192 -9.3419 3.6833) ; C6
|
||
|
|
rU
|
||
|
|
#( 11.3013 -6.8063 3.1326) ; O2
|
||
|
|
#( 11.9431 -11.1876 4.1375) ; O4
|
||
|
|
#( 12.5840 -8.8673 3.6158) ; H3
|
||
|
|
#( 9.2891 -11.2898 4.1313) ; H5
|
||
|
|
#( 7.9263 -9.4537 3.6977) ; H6
|
||
|
|
))
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
; -- PARTIAL INSTANTIATIONS ---------------------------------------------------
|
||
|
|
|
||
|
|
(define (make-var id tfo nuc)
|
||
|
|
(vector id tfo nuc))
|
||
|
|
|
||
|
|
(define (var-id var) (vector-ref var 0))
|
||
|
|
(define (var-id-set! var val) (vector-set! var 0 val))
|
||
|
|
(define (var-tfo var) (vector-ref var 1))
|
||
|
|
(define (var-tfo-set! var val) (vector-set! var 1 val))
|
||
|
|
(define (var-nuc var) (vector-ref var 2))
|
||
|
|
(define (var-nuc-set! var val) (vector-set! var 2 val))
|
||
|
|
|
||
|
|
(define (atom-pos atom var)
|
||
|
|
(tfo-apply (var-tfo var) (atom (var-nuc var))))
|
||
|
|
|
||
|
|
(define (get-var id lst)
|
||
|
|
(let ((v (car lst)))
|
||
|
|
(if (= id (var-id v))
|
||
|
|
v
|
||
|
|
(get-var id (cdr lst)))))
|
||
|
|
|
||
|
|
(define (make-relative-nuc tfo n)
|
||
|
|
(cond ((rA? n)
|
||
|
|
(make-rA
|
||
|
|
(nuc-dgf-base-tfo n)
|
||
|
|
(nuc-P-O3*-275-tfo n)
|
||
|
|
(nuc-P-O3*-180-tfo n)
|
||
|
|
(nuc-P-O3*-60-tfo n)
|
||
|
|
(tfo-apply tfo (nuc-P n))
|
||
|
|
(tfo-apply tfo (nuc-O1P n))
|
||
|
|
(tfo-apply tfo (nuc-O2P n))
|
||
|
|
(tfo-apply tfo (nuc-O5* n))
|
||
|
|
(tfo-apply tfo (nuc-C5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5** n))
|
||
|
|
(tfo-apply tfo (nuc-C4* n))
|
||
|
|
(tfo-apply tfo (nuc-H4* n))
|
||
|
|
(tfo-apply tfo (nuc-O4* n))
|
||
|
|
(tfo-apply tfo (nuc-C1* n))
|
||
|
|
(tfo-apply tfo (nuc-H1* n))
|
||
|
|
(tfo-apply tfo (nuc-C2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2** n))
|
||
|
|
(tfo-apply tfo (nuc-O2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2* n))
|
||
|
|
(tfo-apply tfo (nuc-C3* n))
|
||
|
|
(tfo-apply tfo (nuc-H3* n))
|
||
|
|
(tfo-apply tfo (nuc-O3* n))
|
||
|
|
(tfo-apply tfo (nuc-N1 n))
|
||
|
|
(tfo-apply tfo (nuc-N3 n))
|
||
|
|
(tfo-apply tfo (nuc-C2 n))
|
||
|
|
(tfo-apply tfo (nuc-C4 n))
|
||
|
|
(tfo-apply tfo (nuc-C5 n))
|
||
|
|
(tfo-apply tfo (nuc-C6 n))
|
||
|
|
(tfo-apply tfo (rA-N6 n))
|
||
|
|
(tfo-apply tfo (rA-N7 n))
|
||
|
|
(tfo-apply tfo (rA-N9 n))
|
||
|
|
(tfo-apply tfo (rA-C8 n))
|
||
|
|
(tfo-apply tfo (rA-H2 n))
|
||
|
|
(tfo-apply tfo (rA-H61 n))
|
||
|
|
(tfo-apply tfo (rA-H62 n))
|
||
|
|
(tfo-apply tfo (rA-H8 n))))
|
||
|
|
((rC? n)
|
||
|
|
(make-rC
|
||
|
|
(nuc-dgf-base-tfo n)
|
||
|
|
(nuc-P-O3*-275-tfo n)
|
||
|
|
(nuc-P-O3*-180-tfo n)
|
||
|
|
(nuc-P-O3*-60-tfo n)
|
||
|
|
(tfo-apply tfo (nuc-P n))
|
||
|
|
(tfo-apply tfo (nuc-O1P n))
|
||
|
|
(tfo-apply tfo (nuc-O2P n))
|
||
|
|
(tfo-apply tfo (nuc-O5* n))
|
||
|
|
(tfo-apply tfo (nuc-C5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5** n))
|
||
|
|
(tfo-apply tfo (nuc-C4* n))
|
||
|
|
(tfo-apply tfo (nuc-H4* n))
|
||
|
|
(tfo-apply tfo (nuc-O4* n))
|
||
|
|
(tfo-apply tfo (nuc-C1* n))
|
||
|
|
(tfo-apply tfo (nuc-H1* n))
|
||
|
|
(tfo-apply tfo (nuc-C2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2** n))
|
||
|
|
(tfo-apply tfo (nuc-O2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2* n))
|
||
|
|
(tfo-apply tfo (nuc-C3* n))
|
||
|
|
(tfo-apply tfo (nuc-H3* n))
|
||
|
|
(tfo-apply tfo (nuc-O3* n))
|
||
|
|
(tfo-apply tfo (nuc-N1 n))
|
||
|
|
(tfo-apply tfo (nuc-N3 n))
|
||
|
|
(tfo-apply tfo (nuc-C2 n))
|
||
|
|
(tfo-apply tfo (nuc-C4 n))
|
||
|
|
(tfo-apply tfo (nuc-C5 n))
|
||
|
|
(tfo-apply tfo (nuc-C6 n))
|
||
|
|
(tfo-apply tfo (rC-N4 n))
|
||
|
|
(tfo-apply tfo (rC-O2 n))
|
||
|
|
(tfo-apply tfo (rC-H41 n))
|
||
|
|
(tfo-apply tfo (rC-H42 n))
|
||
|
|
(tfo-apply tfo (rC-H5 n))
|
||
|
|
(tfo-apply tfo (rC-H6 n))))
|
||
|
|
((rG? n)
|
||
|
|
(make-rG
|
||
|
|
(nuc-dgf-base-tfo n)
|
||
|
|
(nuc-P-O3*-275-tfo n)
|
||
|
|
(nuc-P-O3*-180-tfo n)
|
||
|
|
(nuc-P-O3*-60-tfo n)
|
||
|
|
(tfo-apply tfo (nuc-P n))
|
||
|
|
(tfo-apply tfo (nuc-O1P n))
|
||
|
|
(tfo-apply tfo (nuc-O2P n))
|
||
|
|
(tfo-apply tfo (nuc-O5* n))
|
||
|
|
(tfo-apply tfo (nuc-C5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5** n))
|
||
|
|
(tfo-apply tfo (nuc-C4* n))
|
||
|
|
(tfo-apply tfo (nuc-H4* n))
|
||
|
|
(tfo-apply tfo (nuc-O4* n))
|
||
|
|
(tfo-apply tfo (nuc-C1* n))
|
||
|
|
(tfo-apply tfo (nuc-H1* n))
|
||
|
|
(tfo-apply tfo (nuc-C2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2** n))
|
||
|
|
(tfo-apply tfo (nuc-O2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2* n))
|
||
|
|
(tfo-apply tfo (nuc-C3* n))
|
||
|
|
(tfo-apply tfo (nuc-H3* n))
|
||
|
|
(tfo-apply tfo (nuc-O3* n))
|
||
|
|
(tfo-apply tfo (nuc-N1 n))
|
||
|
|
(tfo-apply tfo (nuc-N3 n))
|
||
|
|
(tfo-apply tfo (nuc-C2 n))
|
||
|
|
(tfo-apply tfo (nuc-C4 n))
|
||
|
|
(tfo-apply tfo (nuc-C5 n))
|
||
|
|
(tfo-apply tfo (nuc-C6 n))
|
||
|
|
(tfo-apply tfo (rG-N2 n))
|
||
|
|
(tfo-apply tfo (rG-N7 n))
|
||
|
|
(tfo-apply tfo (rG-N9 n))
|
||
|
|
(tfo-apply tfo (rG-C8 n))
|
||
|
|
(tfo-apply tfo (rG-O6 n))
|
||
|
|
(tfo-apply tfo (rG-H1 n))
|
||
|
|
(tfo-apply tfo (rG-H21 n))
|
||
|
|
(tfo-apply tfo (rG-H22 n))
|
||
|
|
(tfo-apply tfo (rG-H8 n))))
|
||
|
|
(else
|
||
|
|
(make-rU
|
||
|
|
(nuc-dgf-base-tfo n)
|
||
|
|
(nuc-P-O3*-275-tfo n)
|
||
|
|
(nuc-P-O3*-180-tfo n)
|
||
|
|
(nuc-P-O3*-60-tfo n)
|
||
|
|
(tfo-apply tfo (nuc-P n))
|
||
|
|
(tfo-apply tfo (nuc-O1P n))
|
||
|
|
(tfo-apply tfo (nuc-O2P n))
|
||
|
|
(tfo-apply tfo (nuc-O5* n))
|
||
|
|
(tfo-apply tfo (nuc-C5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5* n))
|
||
|
|
(tfo-apply tfo (nuc-H5** n))
|
||
|
|
(tfo-apply tfo (nuc-C4* n))
|
||
|
|
(tfo-apply tfo (nuc-H4* n))
|
||
|
|
(tfo-apply tfo (nuc-O4* n))
|
||
|
|
(tfo-apply tfo (nuc-C1* n))
|
||
|
|
(tfo-apply tfo (nuc-H1* n))
|
||
|
|
(tfo-apply tfo (nuc-C2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2** n))
|
||
|
|
(tfo-apply tfo (nuc-O2* n))
|
||
|
|
(tfo-apply tfo (nuc-H2* n))
|
||
|
|
(tfo-apply tfo (nuc-C3* n))
|
||
|
|
(tfo-apply tfo (nuc-H3* n))
|
||
|
|
(tfo-apply tfo (nuc-O3* n))
|
||
|
|
(tfo-apply tfo (nuc-N1 n))
|
||
|
|
(tfo-apply tfo (nuc-N3 n))
|
||
|
|
(tfo-apply tfo (nuc-C2 n))
|
||
|
|
(tfo-apply tfo (nuc-C4 n))
|
||
|
|
(tfo-apply tfo (nuc-C5 n))
|
||
|
|
(tfo-apply tfo (nuc-C6 n))
|
||
|
|
(tfo-apply tfo (rU-O2 n))
|
||
|
|
(tfo-apply tfo (rU-O4 n))
|
||
|
|
(tfo-apply tfo (rU-H3 n))
|
||
|
|
(tfo-apply tfo (rU-H5 n))
|
||
|
|
(tfo-apply tfo (rU-H6 n))))))
|
||
|
|
|
||
|
|
; -- SEARCH -------------------------------------------------------------------
|
||
|
|
|
||
|
|
; Sequential backtracking algorithm
|
||
|
|
|
||
|
|
(define (search partial-inst domains constraint?)
|
||
|
|
(if (null? domains)
|
||
|
|
(list partial-inst)
|
||
|
|
(let ((remaining-domains (cdr domains)))
|
||
|
|
|
||
|
|
(define (try-assignments lst)
|
||
|
|
(if (null? lst)
|
||
|
|
'()
|
||
|
|
(let ((var (car lst)))
|
||
|
|
(if (constraint? var partial-inst)
|
||
|
|
(let* ((subsols1
|
||
|
|
(search
|
||
|
|
(cons var partial-inst)
|
||
|
|
remaining-domains
|
||
|
|
constraint?))
|
||
|
|
(subsols2
|
||
|
|
(try-assignments (cdr lst))))
|
||
|
|
(append subsols1 subsols2))
|
||
|
|
(try-assignments (cdr lst))))))
|
||
|
|
|
||
|
|
(try-assignments ((car domains) partial-inst)))))
|
||
|
|
|
||
|
|
; -- DOMAINS ------------------------------------------------------------------
|
||
|
|
|
||
|
|
; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
|
||
|
|
;
|
||
|
|
; Secondary structure: strand A CUGCCACGUCUG
|
||
|
|
; ||||||||||||
|
||
|
|
; GACGGUGCAGAC strand B
|
||
|
|
;
|
||
|
|
; Tertiary structure:
|
||
|
|
;
|
||
|
|
; 5' end of strand A C1----G12 3' end of strand B
|
||
|
|
; U2-------A11
|
||
|
|
; G3-------C10
|
||
|
|
; C4-----G9
|
||
|
|
; C5---G8
|
||
|
|
; A6
|
||
|
|
; G6-C7
|
||
|
|
; C5----G8
|
||
|
|
; A4-------U9
|
||
|
|
; G3--------C10
|
||
|
|
; A2-------U11
|
||
|
|
; 5' end of strand B C1----G12 3' end of strand A
|
||
|
|
;
|
||
|
|
; "helix", "stacked" and "connected" describe the spatial relationship
|
||
|
|
; between two consecutive nucleotides. E.g. the nucleotides C1 and U2
|
||
|
|
; from the strand A.
|
||
|
|
;
|
||
|
|
; "wc" (stands for Watson-Crick and is a type of base-pairing),
|
||
|
|
; and "wc-dumas" describe the spatial relationship between
|
||
|
|
; nucleotides from two chains that are growing in opposite directions.
|
||
|
|
; E.g. the nucleotides C1 from strand A and G12 from strand B.
|
||
|
|
|
||
|
|
; Dynamic Domains
|
||
|
|
|
||
|
|
; Given,
|
||
|
|
; "ref" a nucleotide which is already positioned,
|
||
|
|
; "nuc" the nucleotide to be placed,
|
||
|
|
; and "tfo" a transformation matrix which expresses the desired
|
||
|
|
; relationship between "ref" and "nuc",
|
||
|
|
; the function "dgf-base" computes the transformation matrix that
|
||
|
|
; places the nucleotide "nuc" in the given relationship to "ref".
|
||
|
|
|
||
|
|
(define (dgf-base tfo ref nuc)
|
||
|
|
(let* ((ref-nuc (var-nuc ref))
|
||
|
|
(align
|
||
|
|
(tfo-inv-ortho
|
||
|
|
(cond ((rA? ref-nuc)
|
||
|
|
(tfo-align (atom-pos nuc-C1* ref)
|
||
|
|
(atom-pos rA-N9 ref)
|
||
|
|
(atom-pos nuc-C4 ref)))
|
||
|
|
((rC? ref-nuc)
|
||
|
|
(tfo-align (atom-pos nuc-C1* ref)
|
||
|
|
(atom-pos nuc-N1 ref)
|
||
|
|
(atom-pos nuc-C2 ref)))
|
||
|
|
((rG? ref-nuc)
|
||
|
|
(tfo-align (atom-pos nuc-C1* ref)
|
||
|
|
(atom-pos rG-N9 ref)
|
||
|
|
(atom-pos nuc-C4 ref)))
|
||
|
|
(else
|
||
|
|
(tfo-align (atom-pos nuc-C1* ref)
|
||
|
|
(atom-pos nuc-N1 ref)
|
||
|
|
(atom-pos nuc-C2 ref)))))))
|
||
|
|
(tfo-combine (nuc-dgf-base-tfo nuc)
|
||
|
|
(tfo-combine tfo align))))
|
||
|
|
|
||
|
|
; Placement of first nucleotide.
|
||
|
|
|
||
|
|
(define (reference nuc i)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(list (make-var i tfo-id nuc))))
|
||
|
|
|
||
|
|
; The transformation matrix for wc is from:
|
||
|
|
;
|
||
|
|
; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
|
||
|
|
; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
|
||
|
|
; Struct. & Dynamics 6(6):1189-1202.
|
||
|
|
|
||
|
|
(define wc-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
-1.0000 0.0028 -0.0019
|
||
|
|
0.0028 0.3468 -0.9379
|
||
|
|
-0.0019 -0.9379 -0.3468
|
||
|
|
-0.0080 6.0730 8.7208))
|
||
|
|
|
||
|
|
(define (wc nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base wc-tfo ref nuc)))
|
||
|
|
(list (make-var i tfo nuc)))))
|
||
|
|
|
||
|
|
(define wc-Dumas-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
-0.9737 -0.1834 0.1352
|
||
|
|
-0.1779 0.2417 -0.9539
|
||
|
|
0.1422 -0.9529 -0.2679
|
||
|
|
0.4837 6.2649 8.0285))
|
||
|
|
|
||
|
|
(define (wc-Dumas nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base wc-Dumas-tfo ref nuc)))
|
||
|
|
(list (make-var i tfo nuc)))))
|
||
|
|
|
||
|
|
(define helix5*-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
0.9886 -0.0961 0.1156
|
||
|
|
0.1424 0.8452 -0.5152
|
||
|
|
-0.0482 0.5258 0.8492
|
||
|
|
-3.8737 0.5480 3.8024))
|
||
|
|
|
||
|
|
(define (helix5* nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base helix5*-tfo ref nuc)))
|
||
|
|
(list (make-var i tfo nuc)))))
|
||
|
|
|
||
|
|
(define helix3*-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
0.9886 0.1424 -0.0482
|
||
|
|
-0.0961 0.8452 0.5258
|
||
|
|
0.1156 -0.5152 0.8492
|
||
|
|
3.4426 2.0474 -3.7042))
|
||
|
|
|
||
|
|
(define (helix3* nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base helix3*-tfo ref nuc)))
|
||
|
|
(list (make-var i tfo nuc)))))
|
||
|
|
|
||
|
|
(define G37-A38-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
0.9991 0.0164 -0.0387
|
||
|
|
-0.0375 0.7616 -0.6470
|
||
|
|
0.0189 0.6478 0.7615
|
||
|
|
-3.3018 0.9975 2.5585))
|
||
|
|
|
||
|
|
(define (G37-A38 nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base G37-A38-tfo ref nuc)))
|
||
|
|
(make-var i tfo nuc))))
|
||
|
|
|
||
|
|
(define (stacked5* nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(cons ((G37-A38 nuc i j) partial-inst)
|
||
|
|
((helix5* nuc i j) partial-inst))))
|
||
|
|
|
||
|
|
(define A38-G37-tfo
|
||
|
|
(FLOATvector-const
|
||
|
|
0.9991 -0.0375 0.0189
|
||
|
|
0.0164 0.7616 0.6478
|
||
|
|
-0.0387 -0.6470 0.7615
|
||
|
|
3.3819 0.7718 -2.5321))
|
||
|
|
|
||
|
|
(define (A38-G37 nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(tfo (dgf-base A38-G37-tfo ref nuc)))
|
||
|
|
(make-var i tfo nuc))))
|
||
|
|
|
||
|
|
(define (stacked3* nuc i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(cons ((A38-G37 nuc i j) partial-inst)
|
||
|
|
((helix3* nuc i j) partial-inst))))
|
||
|
|
|
||
|
|
(define (P-O3* nucs i j)
|
||
|
|
(lambda (partial-inst)
|
||
|
|
(let* ((ref (get-var j partial-inst))
|
||
|
|
(align
|
||
|
|
(tfo-inv-ortho
|
||
|
|
(tfo-align (atom-pos nuc-O3* ref)
|
||
|
|
(atom-pos nuc-C3* ref)
|
||
|
|
(atom-pos nuc-C4* ref)))))
|
||
|
|
(let loop ((lst nucs) (domains '()))
|
||
|
|
(if (null? lst)
|
||
|
|
domains
|
||
|
|
(let ((nuc (car lst)))
|
||
|
|
(let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align))
|
||
|
|
(tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align))
|
||
|
|
(tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align)))
|
||
|
|
(loop (cdr lst)
|
||
|
|
(cons (make-var i tfo-60 nuc)
|
||
|
|
(cons (make-var i tfo-180 nuc)
|
||
|
|
(cons (make-var i tfo-275 nuc) domains)))))))))))
|
||
|
|
|
||
|
|
; -- PROBLEM STATEMENT --------------------------------------------------------
|
||
|
|
|
||
|
|
; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c
|
||
|
|
|
||
|
|
(define anticodon-domains
|
||
|
|
(list
|
||
|
|
(reference rC 27 )
|
||
|
|
(helix5* rC 28 27)
|
||
|
|
(helix5* rA 29 28)
|
||
|
|
(helix5* rG 30 29)
|
||
|
|
(helix5* rA 31 30)
|
||
|
|
(wc rU 39 31)
|
||
|
|
(helix5* rC 40 39)
|
||
|
|
(helix5* rU 41 40)
|
||
|
|
(helix5* rG 42 41)
|
||
|
|
(helix5* rG 43 42)
|
||
|
|
(stacked3* rA 38 39)
|
||
|
|
(stacked3* rG 37 38)
|
||
|
|
(stacked3* rA 36 37)
|
||
|
|
(stacked3* rA 35 36)
|
||
|
|
(stacked3* rG 34 35);<-. Distance
|
||
|
|
(P-O3* rCs 32 31); | Constraint
|
||
|
|
(P-O3* rUs 33 32);<-' 3.0 Angstroms
|
||
|
|
))
|
||
|
|
|
||
|
|
; Anticodon constraint
|
||
|
|
|
||
|
|
(define (anticodon-constraint? v partial-inst)
|
||
|
|
(if (= (var-id v) 33)
|
||
|
|
(let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34
|
||
|
|
(o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33
|
||
|
|
(FLOAT<= (pt-dist p o3*) 3.0)) ; check distance
|
||
|
|
#t))
|
||
|
|
|
||
|
|
(define (anticodon)
|
||
|
|
(search '() anticodon-domains anticodon-constraint?))
|
||
|
|
|
||
|
|
; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b
|
||
|
|
|
||
|
|
(define pseudoknot-domains
|
||
|
|
(list
|
||
|
|
(reference rA 23 )
|
||
|
|
(wc-Dumas rU 8 23)
|
||
|
|
(helix3* rG 22 23)
|
||
|
|
(wc-Dumas rC 9 22)
|
||
|
|
(helix3* rG 21 22)
|
||
|
|
(wc-Dumas rC 10 21)
|
||
|
|
(helix3* rC 20 21)
|
||
|
|
(wc-Dumas rG 11 20)
|
||
|
|
(helix3* rU* 19 20);<-.
|
||
|
|
(wc-Dumas rA 12 19); | Distance
|
||
|
|
; ; | Constraint
|
||
|
|
; Helix 1 ; | 4.0 Angstroms
|
||
|
|
(helix3* rC 3 19); |
|
||
|
|
(wc-Dumas rG 13 3); |
|
||
|
|
(helix3* rC 2 3); |
|
||
|
|
(wc-Dumas rG 14 2); |
|
||
|
|
(helix3* rC 1 2); |
|
||
|
|
(wc-Dumas rG* 15 1); |
|
||
|
|
; ; |
|
||
|
|
; L2 LOOP ; |
|
||
|
|
(P-O3* rUs 16 15); |
|
||
|
|
(P-O3* rCs 17 16); |
|
||
|
|
(P-O3* rAs 18 17);<-'
|
||
|
|
;
|
||
|
|
; L1 LOOP
|
||
|
|
(helix3* rU 7 8);<-.
|
||
|
|
(P-O3* rCs 4 3); | Constraint
|
||
|
|
(stacked5* rU 5 4); | 4.5 Angstroms
|
||
|
|
(stacked5* rC 6 5);<-'
|
||
|
|
))
|
||
|
|
|
||
|
|
; Pseudoknot constraint
|
||
|
|
|
||
|
|
(define (pseudoknot-constraint? v partial-inst)
|
||
|
|
(case (var-id v)
|
||
|
|
((18)
|
||
|
|
(let ((p (atom-pos nuc-P (get-var 19 partial-inst)))
|
||
|
|
(o3* (atom-pos nuc-O3* v)))
|
||
|
|
(FLOAT<= (pt-dist p o3*) 4.0)))
|
||
|
|
((6)
|
||
|
|
(let ((p (atom-pos nuc-P (get-var 7 partial-inst)))
|
||
|
|
(o3* (atom-pos nuc-O3* v)))
|
||
|
|
(FLOAT<= (pt-dist p o3*) 4.5)))
|
||
|
|
(else
|
||
|
|
#t)))
|
||
|
|
|
||
|
|
(define (pseudoknot)
|
||
|
|
(search '() pseudoknot-domains pseudoknot-constraint?))
|
||
|
|
|
||
|
|
; -- TESTING -----------------------------------------------------------------
|
||
|
|
|
||
|
|
(define (list-of-atoms n)
|
||
|
|
(append (list-of-common-atoms n)
|
||
|
|
(list-of-specific-atoms n)))
|
||
|
|
|
||
|
|
(define (list-of-common-atoms n)
|
||
|
|
(list
|
||
|
|
(nuc-P n)
|
||
|
|
(nuc-O1P n)
|
||
|
|
(nuc-O2P n)
|
||
|
|
(nuc-O5* n)
|
||
|
|
(nuc-C5* n)
|
||
|
|
(nuc-H5* n)
|
||
|
|
(nuc-H5** n)
|
||
|
|
(nuc-C4* n)
|
||
|
|
(nuc-H4* n)
|
||
|
|
(nuc-O4* n)
|
||
|
|
(nuc-C1* n)
|
||
|
|
(nuc-H1* n)
|
||
|
|
(nuc-C2* n)
|
||
|
|
(nuc-H2** n)
|
||
|
|
(nuc-O2* n)
|
||
|
|
(nuc-H2* n)
|
||
|
|
(nuc-C3* n)
|
||
|
|
(nuc-H3* n)
|
||
|
|
(nuc-O3* n)
|
||
|
|
(nuc-N1 n)
|
||
|
|
(nuc-N3 n)
|
||
|
|
(nuc-C2 n)
|
||
|
|
(nuc-C4 n)
|
||
|
|
(nuc-C5 n)
|
||
|
|
(nuc-C6 n)))
|
||
|
|
|
||
|
|
(define (list-of-specific-atoms n)
|
||
|
|
(cond ((rA? n)
|
||
|
|
(list
|
||
|
|
(rA-N6 n)
|
||
|
|
(rA-N7 n)
|
||
|
|
(rA-N9 n)
|
||
|
|
(rA-C8 n)
|
||
|
|
(rA-H2 n)
|
||
|
|
(rA-H61 n)
|
||
|
|
(rA-H62 n)
|
||
|
|
(rA-H8 n)))
|
||
|
|
((rC? n)
|
||
|
|
(list
|
||
|
|
(rC-N4 n)
|
||
|
|
(rC-O2 n)
|
||
|
|
(rC-H41 n)
|
||
|
|
(rC-H42 n)
|
||
|
|
(rC-H5 n)
|
||
|
|
(rC-H6 n)))
|
||
|
|
((rG? n)
|
||
|
|
(list
|
||
|
|
(rG-N2 n)
|
||
|
|
(rG-N7 n)
|
||
|
|
(rG-N9 n)
|
||
|
|
(rG-C8 n)
|
||
|
|
(rG-O6 n)
|
||
|
|
(rG-H1 n)
|
||
|
|
(rG-H21 n)
|
||
|
|
(rG-H22 n)
|
||
|
|
(rG-H8 n)))
|
||
|
|
(else
|
||
|
|
(list
|
||
|
|
(rU-O2 n)
|
||
|
|
(rU-O4 n)
|
||
|
|
(rU-H3 n)
|
||
|
|
(rU-H5 n)
|
||
|
|
(rU-H6 n)))))
|
||
|
|
|
||
|
|
(define (var-most-distant-atom v)
|
||
|
|
|
||
|
|
(define (distance pos)
|
||
|
|
(let ((abs-pos (tfo-apply (var-tfo v) pos)))
|
||
|
|
(let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos)))
|
||
|
|
(FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z))))))
|
||
|
|
|
||
|
|
(maximum (map distance (list-of-atoms (var-nuc v)))))
|
||
|
|
|
||
|
|
(define (sol-most-distant-atom s)
|
||
|
|
(maximum (map var-most-distant-atom s)))
|
||
|
|
|
||
|
|
(define (most-distant-atom sols)
|
||
|
|
(maximum (map sol-most-distant-atom sols)))
|
||
|
|
|
||
|
|
(define (maximum lst)
|
||
|
|
(let loop ((m (car lst)) (l (cdr lst)))
|
||
|
|
(if (null? l)
|
||
|
|
m
|
||
|
|
(let ((x (car l)))
|
||
|
|
(loop (if (FLOAT> x m) x m) (cdr l))))))
|
||
|
|
|
||
|
|
(define (run)
|
||
|
|
(most-distant-atom (pseudoknot)))
|
||
|
|
|
||
|
|
(define (main . args)
|
||
|
|
(run-benchmark
|
||
|
|
"nucleic"
|
||
|
|
nucleic-iters
|
||
|
|
(lambda (result)
|
||
|
|
(and (number? result)
|
||
|
|
(let ((x (FLOAT/ result 33.797594890762724)))
|
||
|
|
(and (FLOAT> x 0.999999) (FLOAT< x 1.000001)))))
|
||
|
|
(lambda () (lambda () (run)))))
|