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Diffstat (limited to 'test/nucleic.ml')
| -rw-r--r-- | test/nucleic.ml | 3325 |
1 files changed, 0 insertions, 3325 deletions
diff --git a/test/nucleic.ml b/test/nucleic.ml deleted file mode 100644 index e4edcfe0f9..0000000000 --- a/test/nucleic.ml +++ /dev/null @@ -1,3325 +0,0 @@ -(* Use floating-point arithmetic *) - -external (+) : float -> float -> float = "add_float" -external (-) : float -> float -> float = "sub_float" -external ( * ) : float -> float -> float = "mul_float" -external (/) : float -> float -> float = "div_float" - -type intg = int - -(* -- MATH UTILITIES --------------------------------------------------------*) - -let constant_pi = 3.14159265358979323846 -let constant_minus_pi = -3.14159265358979323846 -let constant_pi2 = 1.57079632679489661923 -let constant_minus_pi2 = -1.57079632679489661923 - -(* -- POINTS ----------------------------------------------------------------*) - -type pt = float * float * float - -let -pt_sub ((x1,y1,z1):pt) ((x2,y2,z2):pt) - = (x1 - x2, y1 - y2, z1 - z2) - - -let -pt_dist ((x1,y1,z1):pt) ((x2,y2,z2):pt) - = let dx = x1 - x2 - and dy = y1 - y2 - and dz = z1 - z2 - in - sqrt ((dx * dx) + (dy * dy) + (dz * dz)) - - -let -pt_phi ((x,y,z):pt) - = let b = atan2 x z - in - atan2 (((cos b) * z + (sin b) * x)) y - - -let -pt_theta ((x,y,z):pt) - = atan2 x z - - -(* -- COORDINATE TRANSFORMATIONS --------------------------------------------*) - -(* - The notation for the transformations follows "Paul, R.P. (1981) Robot - Manipulators. MIT Press." with the exception that our transformation - matrices don't have the perspective terms and are the transpose of - Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to - Solid Modeling, Computer Science Press" Appendix A. - - The components of a transformation matrix are named like this: - - a b c - d e f - g h i - tx ty tz - - The components tx, ty, and tz are the translation vector. -*) - -type tfo = - float*float*float*float*float*float*float*float*float*float*float*float - - -let tfo_id = (1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0) - -(* - The function "tfo-apply" multiplies a transformation matrix, tfo, by a - point vector, p. The result is a new point. -*) - -let -tfo_apply ((a,b,c,d,e,f,g,h,i,tx,ty,tz):tfo) ((x,y,z):pt) - = ( - ((x * a) + (y * d) + (z * g) + tx) - , - ((x * b) + (y * e) + (z * h) + ty) - , - ((x * c) + (y * f) + (z * i) + tz) - ) - - -(* - The function "tfo-combine" multiplies two transformation matrices A and B. - The result is a new matrix which cumulates the transformations described - by A and B. -*) - -let -tfo_combine - ((a_a,a_b,a_c,a_d,a_e,a_f,a_g,a_h,a_i,a_tx,a_ty,a_tz):tfo) - ((b_a,b_b,b_c,b_d,b_e,b_f,b_g,b_h,b_i,b_tx,b_ty,b_tz):tfo) - = ( - ((a_a * b_a) + (a_b * b_d) + (a_c * b_g)) - , - ((a_a * b_b) + (a_b * b_e) + (a_c * b_h)) - , - ((a_a * b_c) + (a_b * b_f) + (a_c * b_i)) - , - ((a_d * b_a) + (a_e * b_d) + (a_f * b_g)) - , - ((a_d * b_b) + (a_e * b_e) + (a_f * b_h)) - , - ((a_d * b_c) + (a_e * b_f) + (a_f * b_i)) - , - ((a_g * b_a) + (a_h * b_d) + (a_i * b_g)) - , - ((a_g * b_b) + (a_h * b_e) + (a_i * b_h)) - , - ((a_g * b_c) + (a_h * b_f) + (a_i * b_i)) - , - ((a_tx * b_a) + (a_ty * b_d) + (a_tz * b_g) + b_tx) - , - ((a_tx * b_b) + (a_ty * b_e) + (a_tz * b_h) + b_ty) - , - ((a_tx * b_c) + (a_ty * b_f) + (a_tz * b_i) + b_tz) - ) - -(* - The function "tfo-inv-ortho" computes the inverse of a homogeneous - transformation matrix. -*) - -let -tfo_inv_ortho ((a,b,c,d,e,f,g,h,i,tx,ty,tz):tfo) - = ( - a,d,g, - b,e,h, - c,f,i, - (-.((a * tx) + (b * ty) + (c * tz))) - , - (-.((d * tx) + (e * ty) + (f * tz))) - , - (-.((g * tx) + (h * ty) + (i * tz))) - ) - - -(* - Given three points p1, p2, and p3, the function "tfo-align" computes - a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets - mapped to the Y axis and p3 gets mapped to the YZ plane. -*) - -let -tfo_align ((x1,y1,z1):pt) ((x2,y2,z2):pt) ((x3,y3,z3):pt) - = let x31 = x3 - x1 in - let y31 = y3 - y1 in - let z31 = z3 - z1 in - let rotpy = pt_sub (x2,y2,z2) (x1,y1,z1) in - let phi = pt_phi rotpy in - let theta = pt_theta rotpy in - let sinp = sin phi in - let sint = sin theta in - let cosp = cos phi in - let cost = cos theta in - let sinpsint = sinp * sint in - let sinpcost = sinp * cost in - let cospsint = cosp * sint in - let cospcost = cosp * cost in - let rotpz = ( - ((cost * x31) - (sint * z31)) - , - ((sinpsint * x31) + (cosp * y31) + (sinpcost * z31)) - , - ((cospsint * x31) + (-.(sinp * y31)) + (cospcost * z31)) - ) in - let rho = pt_theta rotpz in - let cosr = cos rho in - let sinr = sin rho in - let x = (-.(x1 * cost)) + (z1 * sint) in - let y = ((-.(x1 * sinpsint)) - (y1 * cosp)) - (z1 * sinpcost) in - let z = ((-.(x1 * cospsint) + (y1 * sinp))) - (z1 * cospcost) in - ( - ((cost * cosr) - (cospsint * sinr)) - , - sinpsint - , - ((cost * sinr) + (cospsint * cosr)) - , - (sinp * sinr) - , - cosp - , - (-.(sinp * cosr)) - , - ((-.(sint * cosr)) - (cospcost * sinr)) - , - sinpcost - , - ((-.(sint * sinr) + (cospcost * cosr))) - , - ((x * cosr) - (z * sinr)) - , - y - , - ((x * sinr + (z * cosr))) - ) - - -(* -- NUCLEIC ACID CONFORMATIONS DATA BASE ----------------------------------*) - -(* - Numbering of atoms follows the paper: - - IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) - (1983) Abbreviations and Symbols for the Description of - Conformations of Polynucleotide Chains. Eur. J. Biochem 131, - 9-15. -*) - -(* Define remaining atoms for each nucleotide type. *) - -type nuc_specific = - A of pt*pt*pt*pt*pt*pt*pt*pt -| C of pt*pt*pt*pt*pt*pt -| G of pt*pt*pt*pt*pt*pt*pt*pt*pt -| U of pt*pt*pt*pt*pt - - -(* - A n6 n7 n9 c8 h2 h61 h62 h8 - C n4 o2 h41 h42 h5 h6 - G n2 n7 n9 c8 o6 h1 h21 h22 h8 - U o2 o4 h3 h5 h6 -*) - -(* Define part common to all 4 nucleotide types. *) - -type nuc = tfo*tfo*tfo*tfo* - pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt* - pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt* - pt*nuc_specific - - -(* - dgf_base_tfo ; defines the standard position for wc and wc_dumas - p_o3'_275_tfo ; defines the standard position for the connect function - 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 -*) - -let is_A = function - (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,A(_,_,_,_,_,_,_,_)) -> true - | _ -> false - - -let is_C = function - (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,C(_,_,_,_,_,_)) -> true - | _ -> false - - -let is_G = function - (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,G(_,_,_,_,_,_,_,_,_)) -> true - | _ -> false - - -let -nuc_C1' - (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,_) - = c1' - - -let -nuc_C2 - (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,_) - = c2 - - -let -nuc_C3' - (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,_) - = c3' - - -let -nuc_C4 - (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,_) - = c4 - - -let -nuc_C4' - (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,_) - = c4' - - -let -nuc_N1 - (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,_) - = n1 - - -let -nuc_O3' - (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,_) - = o3' - - -let -nuc_P - (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,_) - = p - - -let -nuc_dgf_base_tfo - (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,_) - = dgf_base_tfo - - -let -nuc_p_o3'_180_tfo - (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,_) - = p_o3'_180_tfo - - -let -nuc_p_o3'_275_tfo - (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,_) - = p_o3'_275_tfo - - -let -nuc_p_o3'_60_tfo - (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,_) - = p_o3'_60_tfo - - -let -rA_N9 - (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,A (n6,n7,n9,c8,h2,h61,h62,h8)) - = n9 - - -let -rG_N9 - (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,G (n2,n7,n9,c8,o6,h1,h21,h22,h8)) - = n9 - - -(* Database of nucleotide conformations: *) - -let rA - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA01 - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA02 - = ( - ( (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 *) - (A ( - ( (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 *) - ) - ) - -let rA03 - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA04 - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA05 - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA06 - = ( - ( (-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 *) - (A ( - ( (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 *) - ) - ) - - -let rA07 - = ( - ( (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 *) - (A ( - ( (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 *) - ) - ) - - -let rA08 - = ( - ( (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 *) - (A ( - ( (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 *) - ) - ) - - -let rA09 - = ( - ( (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 *) - (A ( - ( (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 *) - ) - ) - - -let rA10 - = ( - ( (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 *) - (A ( - ( (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 *) - ) - ) - - -let rAs = [rA01;rA02;rA03;rA04;rA05;rA06;rA07;rA08;rA09;rA10] - -let rC - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC01 - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC02 - = ( - ( (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 *) - (C ( - ( (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 *) - ) - ) - - -let rC03 - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC04 - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC05 - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC06 - = ( - ( (-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 *) - (C ( - ( (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 *) - ) - ) - - -let rC07 - = ( - ( (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 *) - (C ( - ( (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 *) - ) - ) - - -let rC08 - = ( - ( (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 *) - (C ( - ( (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 *) - ) - ) - - -let rC09 - = ( - ( (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 *) - (C ( - ( (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 *) - ) - ) - - -let rC10 - = ( - ( (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 *) - (C ( - ( (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 *) - ) - ) - - -let rCs = [rC01;rC02;rC03;rC04;rC05;rC06;rC07;rC08;rC09;rC10] - - -let rG - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG01 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG02 - = ( - ( (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 *) - (G ( - ( (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 *) - ) - ) - - -let rG03 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG04 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG05 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG06 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG07 - = ( - ( (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 *) - (G ( - ( (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 *) - ) - ) - - -let rG08 - = ( - ( (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 *) - (G ( - ( (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 *) - ) - ) - - -let rG09 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rG10 - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rGs = [rG01;rG02;rG03;rG04;rG05;rG06;rG07;rG08;rG09;rG10] - - -let rU - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU01 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU02 - = ( - ( (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 *) - (U ( - ( (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 *) - ) - ) - - -let rU03 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU04 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU05 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU06 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU07 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU08 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU09 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rU10 - = ( - ( (-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 *) - (U ( - ( (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 *) - ) - ) - - -let rUs = [rU01;rU02;rU03;rU04;rU05;rU06;rU07;rU08;rU09;rU10] - - -let rG' - = ( - ( (-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 *) - (G ( - ( (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 *) - ) - ) - - -let rU' - = ( - ( (-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 *) - (U ( - ( (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 ------------------------------------------------*) - -type var = intg*tfo*nuc - -let mk_var i t n = (i,t,n : var) - -let absolute_pos (i,t,n: var) p = tfo_apply t p - -let atom_pos atom (i,t,n: var) = absolute_pos (i,t,n) (atom n) - -let rec get_var id ((i,t,n : var)::lst) = - if id = i then (i,t,n) else get_var id lst - -(* -- SEARCH ----------------------------------------------------------------*) - -(* Sequential backtracking algorithm *) - -let rec search partial_inst l constraint = - match l with - [] -> [partial_inst] - | (h::t) -> - let rec try_assignments = function - [] -> [] - | v::vs -> - if constraint v partial_inst then - (search (v::partial_inst) t constraint) @ (try_assignments vs) - else - try_assignments vs - in - try_assignments (h 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, - "refnuc" a nucleotide which is already positioned, - "nucl" the nucleotide to be placed, - and "tfo" a transformation matrix which expresses the desired - relationship between "refnuc" and "nucl", - the function "dgf-base" computes the transformation matrix that - places the nucleotide "nucl" in the given relationship to "refnuc". -*) - -let -dgf_base tfo v nucl - = let (i,t,n) = v in - let x = if is_A n then - tfo_align (atom_pos nuc_C1' v) - (atom_pos rA_N9 v) - (atom_pos nuc_C4 v) - else if is_C n then - tfo_align (atom_pos nuc_C1' v) - (atom_pos nuc_N1 v) - (atom_pos nuc_C2 v) - else if is_G n then - tfo_align (atom_pos nuc_C1' v) - (atom_pos rG_N9 v) - (atom_pos nuc_C4 v) - else - tfo_align (atom_pos nuc_C1' v) - (atom_pos nuc_N1 v) - (atom_pos nuc_C2 v) - in - tfo_combine (nuc_dgf_base_tfo nucl) - (tfo_combine tfo (tfo_inv_ortho x)) - - -(* Placement of first nucleotide. *) - -let -reference n i partial_inst = [ mk_var i tfo_id n ] - - -(* 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. -*) - -let wc_tfo - = ( - (-1.0000), (0.0028), (-0.0019), - (0.0028), (0.3468), (-0.9379), - (-0.0019), (-0.9379), (-0.3468), - (-0.0080), (6.0730), (8.7208) - ) - - -let -wc nucl i j partial_inst - = [ mk_var i (dgf_base wc_tfo (get_var j partial_inst) nucl) nucl ] - - -let wc_dumas_tfo - = ( - (-0.9737), (-0.1834), (0.1352), - (-0.1779), (0.2417), (-0.9539), - (0.1422), (-0.9529), (-0.2679), - (0.4837), (6.2649), (8.0285) - ) - - -let -wc_dumas nucl i j partial_inst - = [ mk_var i (dgf_base wc_dumas_tfo (get_var j partial_inst) nucl) nucl ] - - -let helix5'_tfo - = ( - (0.9886), (-0.0961), (0.1156), - (0.1424), (0.8452), (-0.5152), - (-0.0482), (0.5258), (0.8492), - (-3.8737), (0.5480), (3.8024) - ) - - -let -helix5' nucl i j partial_inst - = [ mk_var i (dgf_base helix5'_tfo (get_var j partial_inst) nucl) nucl ] - - -let helix3'_tfo - = ( - (0.9886), (0.1424), (-0.0482), - (-0.0961), (0.8452), (0.5258), - (0.1156), (-0.5152), (0.8492), - (3.4426), (2.0474), (-3.7042) - ) - - -let -helix3' nucl i j partial_inst - = [ mk_var i (dgf_base helix3'_tfo (get_var j partial_inst) nucl) nucl ] - - -let g37_a38_tfo - = ( - (0.9991), (0.0164), (-0.0387), - (-0.0375), (0.7616), (-0.6470), - (0.0189), (0.6478), (0.7615), - (-3.3018), (0.9975), (2.5585) - ) - - -let -g37_a38 nucl i j partial_inst - = mk_var i (dgf_base g37_a38_tfo (get_var j partial_inst) nucl) nucl - - -let -stacked5' nucl i j partial_inst - = (g37_a38 nucl i j partial_inst) :: (helix5' nucl i j partial_inst) - - -let a38_g37_tfo - = ( - (0.9991), (-0.0375), (0.0189), - (0.0164), (0.7616), (0.6478), - (-0.0387), (-0.6470), (0.7615), - (3.3819), (0.7718), (-2.5321) - ) - - -let -a38_g37 nucl i j partial_inst - = mk_var i (dgf_base a38_g37_tfo (get_var j partial_inst) nucl) nucl - - -let -stacked3' nucl i j partial_inst - = (a38_g37 nucl i j partial_inst) :: (helix3' nucl i j partial_inst) - - -let -p_o3' nucls i j partial_inst - = let refnuc = get_var j partial_inst in - let align = tfo_inv_ortho - (tfo_align (atom_pos nuc_O3' refnuc) - (atom_pos nuc_C3' refnuc) - (atom_pos nuc_C4' refnuc)) in - let rec generate domains = function - [] -> domains - | n::ns -> - generate - ((mk_var i (tfo_combine (nuc_p_o3'_60_tfo n) align) n):: - (mk_var i (tfo_combine (nuc_p_o3'_180_tfo n) align) n):: - (mk_var i (tfo_combine (nuc_p_o3'_275_tfo n) align) n)::domains) - ns - in - generate [] nucls - - -(* -- PROBLEM STATEMENT -----------------------------------------------------*) - -(* Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c *) - -let -anticodon_domains - = [ - 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 *) - -let -anticodon_constraint (i,t,n as v) partial_inst = - let rec dist j = let p = atom_pos nuc_P (get_var j partial_inst) in - let o3' = atom_pos nuc_O3' v in - pt_dist p o3' - in - if i = 33 then - (dist 34) <= 3.0 - else - true - - -let -anticodon () = search [] anticodon_domains anticodon_constraint - - -(* Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b *) - -let -pseudoknot_domains - = [ - 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 *) - -let -pseudoknot_constraint (i,t,n as v) partial_inst = - let rec dist j = - let p = atom_pos nuc_P (get_var j partial_inst) in - let o3' = atom_pos nuc_O3' v in - pt_dist p o3' - in - if i = 18 then - (dist 19) <= 4.0 - else if i = 6 then - (dist 7) <= 4.5 - else - true - - -let -pseudoknot () = search [] pseudoknot_domains pseudoknot_constraint - - -(* -- TESTING ---------------------------------------------------------------*) - -let list_of_atoms = function - ((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, - A (n6,n7,n9,c8,h2,h61,h62,h8))) - -> [|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|] - -| ((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, - C (n4,o2,h41,h42,h5,h6))) - -> [|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|] - -| ((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, - G (n2,n7,n9,c8,o6,h1,h21,h22,h8))) - -> [|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|] - -| ((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, - U (o2,o4,h3,h5,h6))) - -> [|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|] - - -let maximum (x::xs) = - let rec loop (m:float) = function - [] -> m - | (a::b) -> loop (if a > m then a else m) b - in - loop x xs - - -let -var_most_distant_atom ((i,t,n) as v) = - let atoms = list_of_atoms n in - let max_dist = ref 0.0 in - for i = 0 to pred (Array.length atoms) do - let p = atoms.(i) in - let distance = let (x,y,z) = absolute_pos v p - in sqrt ((x * x) + (y * y) + (z * z)) in - if distance > !max_dist then max_dist := distance - done; - !max_dist - - -let -sol_most_distant_atom s = maximum (List.map var_most_distant_atom s) - - -let -most_distant_atom sols = maximum (List.map sol_most_distant_atom sols) - - -let -check () = List.length (pseudoknot ()) - - -let -run () = most_distant_atom (pseudoknot ()) - - -let main () = (Printf.printf "%.5f" (run ()); print_newline()) - -let _ = main (); exit 0 |