*HEADER    DNA                                     30-JUL-13   4BZT
*TITLE     THE SOLUTION STRUCTURE OF THE MLN 944-D(ATGCAT)2 COMPLEX
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: DNA;
*COMPND   3 CHAIN: A, B
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
*SOURCE   4 ORGANISM_TAXID: 32630;
*SOURCE   5 OTHER_DETAILS: EUROGENTEC
*KEYWDS    BIS(PHENAZINE-1-CARBOXAMIDES), DNA, INTERCALATION, DRUG DESIGN,
*KEYWDS   2 ANTICANCER DRUG.
*EXPDTA    SOLUTION NMR
*AUTHOR    A.SEROBIAN,D.S.THOMAS,G.E.BALL,W.A.DENNY,L.P.G.WAKELIN
*REVDAT   1   01-AUG-13 4BZT    0




#
# 1	A	H8	1	A	H1'	3.06	3.23
 &rst
  ixpk= 0, nxpk= 0, iat=  13,  10, r1= 2.56, r2= 3.06, r3= 3.23, r4= 3.73, 
      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 &end
#
# 1	A	H2'	1	A	H1'	3.11	4.30
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  10, r1= 2.61, r2= 3.11, r3= 4.30, r4= 4.80,  &end
#
# 1	A	H2'	1	A	H8	2.69	2.84
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  13, r1= 2.19, r2= 2.69, r3= 2.84, r4= 3.34,  &end
#
# 1	A	H2''	1	A	H1'	2.30	2.44
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  10, r1= 1.80, r2= 2.30, r3= 2.44, r4= 2.94,  &end
#
# 1	A	H2''	1	A	H8	3.46	4.39
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  13, r1= 2.96, r2= 3.46, r3= 4.39, r4= 4.89,  &end
#
# 1	A	H2''	1	A	H3'	3.32	3.37
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  26, r1= 2.82, r2= 3.32, r3= 3.37, r4= 3.87,  &end
#
# 1	A	H2''	1	A	H2'	1.89	2.03
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  28, r1= 1.39, r2= 1.89, r3= 2.03, r4= 2.53,  &end
#
# 2	T	H6	1	A	H1'	3.69	5.47
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  10, r1= 3.19, r2= 3.69, r3= 5.47, r4= 5.97,  &end
#
# 2	T	H6	1	A	H8	4.32	6.39
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  13, r1= 3.82, r2= 4.32, r3= 6.39, r4= 6.89,  &end
#
# 2	T	H6	1	A	H2'	2.72	2.93
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  28, r1= 2.22, r2= 2.72, r3= 2.93, r4= 3.43,  &end
#
# 2	T	H6	1	A	H2''	2.79	3.01
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  29, r1= 2.29, r2= 2.79, r3= 3.01, r4= 3.51,  &end
#
# 2	T	H6	2	T	H1'	3.53	4.52
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  42, r1= 3.03, r2= 3.53, r3= 4.52, r4= 5.02,  &end
#
# 2	T	M7	1	A	H1'	5.45	7.12
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  10, r1= 4.95, r2= 5.45, r3= 8.55, r4= 9.05,
 igr1=  48,  49,  50,
 &end
#
# 2	T	M7	1	A	H8	3.70	3.84
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  13, r1= 3.20, r2= 3.70, r3= 4.61, r4= 5.11,
 igr1=  48,  49,  50,
 &end
#
# 2	T	M7	1	A	H3'	4.09	4.32
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  26, r1= 3.59, r2= 4.09, r3= 5.19, r4= 5.69,
 igr1=  48,  49,  50,
 &end
#
# 2	T	M7	1	A	H2'	3.87	4.26
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  28, r1= 3.37, r2= 3.87, r3= 5.12, r4= 5.62,
 igr1=  48,  49,  50,
 &end
#
# 2	T	M7	1	A	H2''	3.83	4.17
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  29, r1= 3.33, r2= 3.83, r3= 5.01, r4= 5.51,
 igr1=  48,  49,  50,
 &end
#
# 2	T	M7	2	T	H6	3.02	3.13
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  45, r1= 2.52, r2= 3.02, r3= 3.76, r4= 4.26,
 igr1=  48,  49,  50,
 &end
#
# 2	T	H2'	2	T	H1'	2.91	4.32
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  42, r1= 2.41, r2= 2.91, r3= 4.32, r4= 4.82,  &end
#
# 2	T	H2'	2	T	H6	2.29	2.50
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  45, r1= 1.79, r2= 2.29, r3= 2.50, r4= 3.00,  &end
#
# 2	T	H2''	2	T	H1'	2.05	2.26
 &rst
  ixpk= 0, nxpk= 0, iat=  61,  42, r1= 1.55, r2= 2.05, r3= 2.26, r4= 2.76,  &end
#
# 2	T	H2''	2	T	H6	3.19	5.08
 &rst
  ixpk= 0, nxpk= 0, iat=  61,  45, r1= 2.69, r2= 3.19, r3= 5.08, r4= 5.58,  &end
#
# 2	T	H2''	2	T	M7	4.36	5.66
 &rst
  ixpk= 0, nxpk= 0, iat=  61,  -1, r1= 3.86, r2= 4.36, r3= 6.80, r4= 7.30,
 igr2=  48,  49,  50,
 &end
#
# 3	G	H8	3	G	H1'	3.93	5.15
 &rst
  ixpk= 0, nxpk= 0, iat=  77,  74, r1= 3.43, r2= 3.93, r3= 5.15, r4= 5.65,  &end
#
# 3	G	H2'	3	G	H1'	2.79	3.03
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  74, r1= 2.29, r2= 2.79, r3= 3.03, r4= 3.53,  &end
#
# 3	G	H2'	3	G	H8	2.64	2.76
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  77, r1= 2.14, r2= 2.64, r3= 2.76, r4= 3.26,  &end
#
# 3	G	H2'	3	G	H3'	3.04	3.23
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  91, r1= 2.54, r2= 3.04, r3= 3.23, r4= 3.73,  &end
#
# 3	G	H2''	3	G	H1'	2.74	2.97
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  74, r1= 2.24, r2= 2.74, r3= 2.97, r4= 3.47,  &end
#
# 3	G	H2''	3	G	H8	2.96	3.27
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  77, r1= 2.46, r2= 2.96, r3= 3.27, r4= 3.77,  &end
#
# 3	G	H2''	3	G	H3'	3.38	3.77
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  91, r1= 2.88, r2= 3.38, r3= 3.77, r4= 4.27,  &end
#
# 3	G	H2''	3	G	H2'	2.03	2.16
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  93, r1= 1.53, r2= 2.03, r3= 2.16, r4= 2.66,  &end
#
# 4	C	H1'	3	G	H1'	2.81	2.93
 &rst
  ixpk= 0, nxpk= 0, iat= 107,  74, r1= 2.31, r2= 2.81, r3= 2.93, r4= 3.43,  &end
#
# 4	C	H6	3	G	H1'	3.03	3.21
 &rst
  ixpk= 0, nxpk= 0, iat= 110,  74, r1= 2.53, r2= 3.03, r3= 3.21, r4= 3.71,  &end
#
# 4	C	H6	3	G	H8	4.26	7.27
 &rst
  ixpk= 0, nxpk= 0, iat= 110,  77, r1= 3.76, r2= 4.26, r3= 7.27, r4= 7.77,  &end
#
# 4	C	H6	3	G	H2''	2.90	3.08
 &rst
  ixpk= 0, nxpk= 0, iat= 110,  94, r1= 2.40, r2= 2.90, r3= 3.08, r4= 3.58,  &end
#
# 4	C	H6	4	C	H1'	3.40	4.25
 &rst
  ixpk= 0, nxpk= 0, iat= 110, 107, r1= 2.90, r2= 3.40, r3= 4.25, r4= 4.75,  &end
#
# 4	C	H5	3	G	H8	3.87	4.43
 &rst
  ixpk= 0, nxpk= 0, iat= 112,  77, r1= 3.37, r2= 3.87, r3= 4.43, r4= 4.93,  &end
#
# 4	C	H5	3	G	H2'	3.12	3.42
 &rst
  ixpk= 0, nxpk= 0, iat= 112,  93, r1= 2.62, r2= 3.12, r3= 3.42, r4= 3.92,  &end
#
# 4	C	H5	3	G	H2''	3.10	3.32
 &rst
  ixpk= 0, nxpk= 0, iat= 112,  94, r1= 2.60, r2= 3.10, r3= 3.32, r4= 3.82,  &end
#
# 4	C	H5	4	C	H6	2.68	2.79
 &rst
  ixpk= 0, nxpk= 0, iat= 112, 110, r1= 2.18, r2= 2.68, r3= 2.79, r4= 3.29,  &end
#
# 4	C	H3'	4	C	H6	3.28	3.53
 &rst
  ixpk= 0, nxpk= 0, iat= 121, 110, r1= 2.78, r2= 3.28, r3= 3.53, r4= 4.03,  &end
#
# 4	C	H2'	4	C	H1'	2.93	4.43
 &rst
  ixpk= 0, nxpk= 0, iat= 123, 107, r1= 2.43, r2= 2.93, r3= 4.43, r4= 4.93,  &end
#
# 4	C	H2'	4	C	H6	2.48	2.68
 &rst
  ixpk= 0, nxpk= 0, iat= 123, 110, r1= 1.98, r2= 2.48, r3= 2.68, r4= 3.18,  &end
#
# 4	C	H2'	4	C	H3'	2.78	3.06
 &rst
  ixpk= 0, nxpk= 0, iat= 123, 121, r1= 2.28, r2= 2.78, r3= 3.06, r4= 3.56,  &end
#
# 4	C	H2''	4	C	H1'	2.00	2.24
 &rst
  ixpk= 0, nxpk= 0, iat= 124, 107, r1= 1.50, r2= 2.00, r3= 2.24, r4= 2.74,  &end
#
# 4	C	H2''	4	C	H6	2.78	3.50
 &rst
  ixpk= 0, nxpk= 0, iat= 124, 110, r1= 2.28, r2= 2.78, r3= 3.50, r4= 4.00,  &end
#
# 4	C	H2''	4	C	H2'	1.74	1.99
 &rst
  ixpk= 0, nxpk= 0, iat= 124, 123, r1= 1.24, r2= 1.74, r3= 1.99, r4= 2.49,  &end
#
# 5	A	H8	5	A	H1'	3.53	3.87
 &rst
  ixpk= 0, nxpk= 0, iat= 140, 137, r1= 3.03, r2= 3.53, r3= 3.87, r4= 4.37,  &end
#
# 5	A	H2'	5	A	H1'	2.89	3.23
 &rst
  ixpk= 0, nxpk= 0, iat= 155, 137, r1= 2.39, r2= 2.89, r3= 3.23, r4= 3.73,  &end
#
# 5	A	H2'	5	A	H8	2.54	2.67
 &rst
  ixpk= 0, nxpk= 0, iat= 155, 140, r1= 2.04, r2= 2.54, r3= 2.67, r4= 3.17,  &end
#
# 5	A	H2''	5	A	H1'	2.46	2.63
 &rst
  ixpk= 0, nxpk= 0, iat= 156, 137, r1= 1.96, r2= 2.46, r3= 2.63, r4= 3.13,  &end
#
# 5	A	H2''	5	A	H8	3.05	3.47
 &rst
  ixpk= 0, nxpk= 0, iat= 156, 140, r1= 2.55, r2= 3.05, r3= 3.47, r4= 3.97,  &end
#
# 5	A	H2''	5	A	H2'	2.02	2.20
 &rst
  ixpk= 0, nxpk= 0, iat= 156, 155, r1= 1.52, r2= 2.02, r3= 2.20, r4= 2.70,  &end
#
# 6	T	H6	5	A	H1'	3.27	3.55
 &rst
  ixpk= 0, nxpk= 0, iat= 172, 137, r1= 2.77, r2= 3.27, r3= 3.55, r4= 4.05,  &end
#
# 6	T	H6	5	A	H8	3.79	4.44
 &rst
  ixpk= 0, nxpk= 0, iat= 172, 140, r1= 3.29, r2= 3.79, r3= 4.44, r4= 4.94,  &end
#
# 6	T	H6	5	A	H2'	3.42	4.30
 &rst
  ixpk= 0, nxpk= 0, iat= 172, 155, r1= 2.92, r2= 3.42, r3= 4.30, r4= 4.80,  &end
#
# 6	T	H6	5	A	H2''	2.88	3.07
 &rst
  ixpk= 0, nxpk= 0, iat= 172, 156, r1= 2.38, r2= 2.88, r3= 3.07, r4= 3.57,  &end
#
# 6	T	H6	6	T	H1'	3.29	4.63
 &rst
  ixpk= 0, nxpk= 0, iat= 172, 169, r1= 2.79, r2= 3.29, r3= 4.63, r4= 5.13,  &end
#
# 6	T	M7	5	A	H1'	4.91	6.22
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 137, r1= 4.41, r2= 4.91, r3= 7.47, r4= 7.97,
 igr1= 175, 176, 177,
 &end
#
# 6	T	M7	5	A	H8	3.90	4.01
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 140, r1= 3.40, r2= 3.90, r3= 4.82, r4= 5.32,
 igr1= 175, 176, 177,
 &end
#
# 6	T	M7	5	A	H2'	3.86	4.17
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 155, r1= 3.36, r2= 3.86, r3= 5.01, r4= 5.51,
 igr1= 175, 176, 177,
 &end
#
# 6	T	M7	5	A	H2''	3.66	3.85
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 156, r1= 3.16, r2= 3.66, r3= 4.62, r4= 5.12,
 igr1= 175, 176, 177,
 &end
#
# 6	T	M7	6	T	H6	3.11	3.22
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 172, r1= 2.61, r2= 3.11, r3= 3.87, r4= 4.37,
 igr1= 175, 176, 177,
 &end
#
# 6	T	H2'	6	T	H6	2.36	2.56
 &rst
  ixpk= 0, nxpk= 0, iat= 187, 172, r1= 1.86, r2= 2.36, r3= 2.56, r4= 3.06,  &end
#
# 6	T	H2''	6	T	H1'	1.92	2.05
 &rst
  ixpk= 0, nxpk= 0, iat= 188, 169, r1= 1.42, r2= 1.92, r3= 2.05, r4= 2.55,  &end
#
# 6	T	H2''	6	T	H6	2.99	3.72
 &rst
  ixpk= 0, nxpk= 0, iat= 188, 172, r1= 2.49, r2= 2.99, r3= 3.72, r4= 4.22,  &end
#
# 7	A	H8	7	A	H1'	2.96	3.17
 &rst
  ixpk= 0, nxpk= 0, iat= 203, 200, r1= 2.46, r2= 2.96, r3= 3.17, r4= 3.67,  &end
#
# 7	A	H2'	7	A	H1'	2.87	4.30
 &rst
  ixpk= 0, nxpk= 0, iat= 218, 200, r1= 2.37, r2= 2.87, r3= 4.30, r4= 4.80,  &end
#
# 7	A	H2'	7	A	H8	2.63	2.80
 &rst
  ixpk= 0, nxpk= 0, iat= 218, 203, r1= 2.13, r2= 2.63, r3= 2.80, r4= 3.30,  &end
#
# 7	A	H2''	7	A	H1'	2.21	2.40
 &rst
  ixpk= 0, nxpk= 0, iat= 219, 200, r1= 1.71, r2= 2.21, r3= 2.40, r4= 2.90,  &end
#
# 7	A	H2''	7	A	H8	3.50	5.04
 &rst
  ixpk= 0, nxpk= 0, iat= 219, 203, r1= 3.00, r2= 3.50, r3= 5.04, r4= 5.54,  &end
#
# 7	A	H2''	7	A	H3'	2.78	6.01
 &rst
  ixpk= 0, nxpk= 0, iat= 219, 216, r1= 2.28, r2= 2.78, r3= 6.01, r4= 6.51,  &end
#
# 7	A	H2''	7	A	H2'	1.84	2.01
 &rst
  ixpk= 0, nxpk= 0, iat= 219, 218, r1= 1.34, r2= 1.84, r3= 2.01, r4= 2.51,  &end
#
# 8	T	H6	7	A	H1'	3.69	4.98
 &rst
  ixpk= 0, nxpk= 0, iat= 235, 200, r1= 3.19, r2= 3.69, r3= 4.98, r4= 5.48,  &end
#
# 8	T	H6	7	A	H8	4.49	7.24
 &rst
  ixpk= 0, nxpk= 0, iat= 235, 203, r1= 3.99, r2= 4.49, r3= 7.24, r4= 7.74,  &end
#
# 8	T	H6	7	A	H2'	2.60	2.81
 &rst
  ixpk= 0, nxpk= 0, iat= 235, 218, r1= 2.10, r2= 2.60, r3= 2.81, r4= 3.31,  &end
#
# 8	T	H6	7	A	H2''	2.66	3.01
 &rst
  ixpk= 0, nxpk= 0, iat= 235, 219, r1= 2.16, r2= 2.66, r3= 3.01, r4= 3.51,  &end
#
# 8	T	H6	8	T	H1'	3.17	3.75
 &rst
  ixpk= 0, nxpk= 0, iat= 235, 232, r1= 2.67, r2= 3.17, r3= 3.75, r4= 4.25,  &end
#
# 8	T	M7	7	A	H1'	5.54	5.86
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 200, r1= 5.04, r2= 5.54, r3= 7.04, r4= 7.54,
 igr1= 238, 239, 240,
 &end
#
# 8	T	M7	7	A	H8	3.65	3.80
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 203, r1= 3.15, r2= 3.65, r3= 4.56, r4= 5.06,
 igr1= 238, 239, 240,
 &end
#
# 8	T	M7	7	A	H3'	4.07	4.38
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 216, r1= 3.57, r2= 4.07, r3= 5.26, r4= 5.76,
 igr1= 238, 239, 240,
 &end
#
# 8	T	M7	7	A	H2'	3.81	4.22
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 218, r1= 3.31, r2= 3.81, r3= 5.07, r4= 5.57,
 igr1= 238, 239, 240,
 &end
#
# 8	T	M7	7	A	H2''	3.80	4.10
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 219, r1= 3.30, r2= 3.80, r3= 4.92, r4= 5.42,
 igr1= 238, 239, 240,
 &end
#
# 8	T	M7	8	T	H6	2.83	3.05
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 235, r1= 2.33, r2= 2.83, r3= 3.66, r4= 4.16,
 igr1= 238, 239, 240,
 &end
#
# 8	T	H2'	8	T	H1'	3.16	4.56
 &rst
  ixpk= 0, nxpk= 0, iat= 250, 232, r1= 2.66, r2= 3.16, r3= 4.56, r4= 5.06,  &end
#
# 8	T	H2'	8	T	H6	2.07	2.35
 &rst
  ixpk= 0, nxpk= 0, iat= 250, 235, r1= 1.57, r2= 2.07, r3= 2.35, r4= 2.85,  &end
#
# 8	T	H2''	8	T	H1'	2.10	2.31
 &rst
  ixpk= 0, nxpk= 0, iat= 251, 232, r1= 1.60, r2= 2.10, r3= 2.31, r4= 2.81,  &end
#
# 8	T	H2''	8	T	M7	4.35	6.42
 &rst
  ixpk= 0, nxpk= 0, iat= 251,  -1, r1= 3.85, r2= 4.35, r3= 7.71, r4= 8.21,
 igr2= 238, 239, 240,
 &end
#
# 9	G	H8	9	G	H1'	4.05	5.27
 &rst
  ixpk= 0, nxpk= 0, iat= 267, 264, r1= 3.55, r2= 4.05, r3= 5.27, r4= 5.77,  &end
#
# 9	G	H2'	9	G	H1'	2.81	3.04
 &rst
  ixpk= 0, nxpk= 0, iat= 283, 264, r1= 2.31, r2= 2.81, r3= 3.04, r4= 3.54,  &end
#
# 9	G	H2'	9	G	H8	2.53	2.69
 &rst
  ixpk= 0, nxpk= 0, iat= 283, 267, r1= 2.03, r2= 2.53, r3= 2.69, r4= 3.19,  &end
#
# 9	G	H2'	9	G	H3'	2.95	3.16
 &rst
  ixpk= 0, nxpk= 0, iat= 283, 281, r1= 2.45, r2= 2.95, r3= 3.16, r4= 3.66,  &end
#
# 9	G	H2''	9	G	H1'	2.80	2.97
 &rst
  ixpk= 0, nxpk= 0, iat= 284, 264, r1= 2.30, r2= 2.80, r3= 2.97, r4= 3.47,  &end
#
# 9	G	H2''	9	G	H8	2.97	3.53
 &rst
  ixpk= 0, nxpk= 0, iat= 284, 267, r1= 2.47, r2= 2.97, r3= 3.53, r4= 4.03,  &end
#
# 9	G	H2''	9	G	H3'	3.41	4.25
 &rst
  ixpk= 0, nxpk= 0, iat= 284, 281, r1= 2.91, r2= 3.41, r3= 4.25, r4= 4.75,  &end
#
# 9	G	H2''	9	G	H2'	1.86	2.10
 &rst
  ixpk= 0, nxpk= 0, iat= 284, 283, r1= 1.36, r2= 1.86, r3= 2.10, r4= 2.60,  &end
#
# 10	C	H1'	9	G	H1'	2.88	3.02
 &rst
  ixpk= 0, nxpk= 0, iat= 297, 264, r1= 2.38, r2= 2.88, r3= 3.02, r4= 3.52,  &end
#
# 10	C	H6	9	G	H1'	3.08	3.26
 &rst
  ixpk= 0, nxpk= 0, iat= 300, 264, r1= 2.58, r2= 3.08, r3= 3.26, r4= 3.76,  &end
#
# 10	C	H6	9	G	H8	5.20	6.38
 &rst
  ixpk= 0, nxpk= 0, iat= 300, 267, r1= 4.70, r2= 5.20, r3= 6.38, r4= 6.88,  &end
#
# 10	C	H6	9	G	H2''	3.21	4.70
 &rst
  ixpk= 0, nxpk= 0, iat= 300, 284, r1= 2.71, r2= 3.21, r3= 4.70, r4= 5.20,  &end
#
# 10	C	H6	10	C	H1'	3.35	4.02
 &rst
  ixpk= 0, nxpk= 0, iat= 300, 297, r1= 2.85, r2= 3.35, r3= 4.02, r4= 4.52,  &end
#
# 10	C	H5	9	G	H8	3.82	4.44
 &rst
  ixpk= 0, nxpk= 0, iat= 302, 267, r1= 3.32, r2= 3.82, r3= 4.44, r4= 4.94,  &end
#
# 10	C	H5	9	G	H2'	3.16	3.53
 &rst
  ixpk= 0, nxpk= 0, iat= 302, 283, r1= 2.66, r2= 3.16, r3= 3.53, r4= 4.03,  &end
#
# 10	C	H5	9	G	H2''	2.95	3.23
 &rst
  ixpk= 0, nxpk= 0, iat= 302, 284, r1= 2.45, r2= 2.95, r3= 3.23, r4= 3.73,  &end
#
# 10	C	H5	10	C	H6	2.66	2.77
 &rst
  ixpk= 0, nxpk= 0, iat= 302, 300, r1= 2.16, r2= 2.66, r3= 2.77, r4= 3.27,  &end
#
# 10	C	H3'	10	C	H6	3.31	3.62
 &rst
  ixpk= 0, nxpk= 0, iat= 311, 300, r1= 2.81, r2= 3.31, r3= 3.62, r4= 4.12,  &end
#
# 10	C	H2'	10	C	H1'	2.91	4.38
 &rst
  ixpk= 0, nxpk= 0, iat= 313, 297, r1= 2.41, r2= 2.91, r3= 4.38, r4= 4.88,  &end
#
# 10	C	H2'	10	C	H6	2.42	2.66
 &rst
  ixpk= 0, nxpk= 0, iat= 313, 300, r1= 1.92, r2= 2.42, r3= 2.66, r4= 3.16,  &end
#
# 10	C	H2'	10	C	H3'	2.76	2.97
 &rst
  ixpk= 0, nxpk= 0, iat= 313, 311, r1= 2.26, r2= 2.76, r3= 2.97, r4= 3.47,  &end
#
# 10	C	H2''	10	C	H1'	2.06	2.39
 &rst
  ixpk= 0, nxpk= 0, iat= 314, 297, r1= 1.56, r2= 2.06, r3= 2.39, r4= 2.89,  &end
#
# 10	C	H2''	10	C	H6	2.87	3.63
 &rst
  ixpk= 0, nxpk= 0, iat= 314, 300, r1= 2.37, r2= 2.87, r3= 3.63, r4= 4.13,  &end
#
# 10	C	H2''	10	C	H2'	1.72	2.10
 &rst
  ixpk= 0, nxpk= 0, iat= 314, 313, r1= 1.22, r2= 1.72, r3= 2.10, r4= 2.60,  &end
#
# 11	A	H8	11	A	H1'	3.28	3.83
 &rst
  ixpk= 0, nxpk= 0, iat= 330, 327, r1= 2.78, r2= 3.28, r3= 3.83, r4= 4.33,  &end
#
# 11	A	H2'	11	A	H1'	2.89	4.40
 &rst
  ixpk= 0, nxpk= 0, iat= 345, 327, r1= 2.39, r2= 2.89, r3= 4.40, r4= 4.90,  &end
#
# 11	A	H2'	11	A	H8	2.24	2.51
 &rst
  ixpk= 0, nxpk= 0, iat= 345, 330, r1= 1.74, r2= 2.24, r3= 2.51, r4= 3.01,  &end
#
# 11	A	H2''	11	A	H1'	2.19	2.45
 &rst
  ixpk= 0, nxpk= 0, iat= 346, 327, r1= 1.69, r2= 2.19, r3= 2.45, r4= 2.95,  &end
#
# 11	A	H2''	11	A	H8	3.14	4.73
 &rst
  ixpk= 0, nxpk= 0, iat= 346, 330, r1= 2.64, r2= 3.14, r3= 4.73, r4= 5.23,  &end
#
# 11	A	H2''	11	A	H2'	1.67	1.96
 &rst
  ixpk= 0, nxpk= 0, iat= 346, 345, r1= 1.17, r2= 1.67, r3= 1.96, r4= 2.46,  &end
#
# 12	T	H6	11	A	H1'	3.31	3.77
 &rst
  ixpk= 0, nxpk= 0, iat= 362, 327, r1= 2.81, r2= 3.31, r3= 3.77, r4= 4.27,  &end
#
# 12	T	H6	11	A	H8	3.60	4.41
 &rst
  ixpk= 0, nxpk= 0, iat= 362, 330, r1= 3.10, r2= 3.60, r3= 4.41, r4= 4.91,  &end
#
# 12	T	H6	11	A	H2'	3.75	5.83
 &rst
  ixpk= 0, nxpk= 0, iat= 362, 345, r1= 3.25, r2= 3.75, r3= 5.83, r4= 6.33,  &end
#
# 12	T	H6	11	A	H2''	2.62	2.90
 &rst
  ixpk= 0, nxpk= 0, iat= 362, 346, r1= 2.12, r2= 2.62, r3= 2.90, r4= 3.40,  &end
#
# 12	T	H6	12	T	H1'	3.36	4.35
 &rst
  ixpk= 0, nxpk= 0, iat= 362, 359, r1= 2.86, r2= 3.36, r3= 4.35, r4= 4.85,  &end
#
# 12	T	M7	11	A	H1'	5.00	6.98
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 327, r1= 4.50, r2= 5.00, r3= 8.38, r4= 8.88,
 igr1= 365, 366, 367,
 &end
#
# 12	T	M7	11	A	H8	3.73	3.86
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 330, r1= 3.23, r2= 3.73, r3= 4.64, r4= 5.14,
 igr1= 365, 366, 367,
 &end
#
# 12	T	M7	11	A	H2'	3.88	5.05
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 345, r1= 3.38, r2= 3.88, r3= 6.06, r4= 6.56,
 igr1= 365, 366, 367,
 &end
#
# 12	T	M7	11	A	H2''	3.48	3.81
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 346, r1= 2.98, r2= 3.48, r3= 4.58, r4= 5.08,
 igr1= 365, 366, 367,
 &end
#
# 12	T	M7	12	T	H6	3.02	3.15
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 362, r1= 2.52, r2= 3.02, r3= 3.78, r4= 4.28,
 igr1= 365, 366, 367,
 &end
#
# 12	T	H2'	12	T	H6	2.32	2.54
 &rst
  ixpk= 0, nxpk= 0, iat= 377, 362, r1= 1.82, r2= 2.32, r3= 2.54, r4= 3.04,  &end
#
# 12	T	H2''	12	T	H1'	1.89	2.09
 &rst
  ixpk= 0, nxpk= 0, iat= 378, 359, r1= 1.39, r2= 1.89, r3= 2.09, r4= 2.59,  &end
#
# 12	T	H2''	12	T	H6	3.00	4.40
 &rst
  ixpk= 0, nxpk= 0, iat= 378, 362, r1= 2.50, r2= 3.00, r3= 4.40, r4= 4.90,  &end
#
# 13	mln	H17	10	C	H1'	3.29	3.78
 &rst
  ixpk= 0, nxpk= 0, iat= 396, 297, r1= 2.79, r2= 3.29, r3= 3.78, r4= 4.28,  &end
#
# 13	mln	H17	10	C	H6	3.20	3.53
 &rst
  ixpk= 0, nxpk= 0, iat= 396, 300, r1= 2.70, r2= 3.20, r3= 3.53, r4= 4.03,  &end
#
# 13	mln	H17	10	C	H3'	5.04	7.62
 &rst
  ixpk= 0, nxpk= 0, iat= 396, 311, r1= 4.54, r2= 5.04, r3= 7.62, r4= 8.12,  &end
#
# 13	mln	H17	10	C	H2'	2.86	3.34
 &rst
  ixpk= 0, nxpk= 0, iat= 396, 313, r1= 2.36, r2= 2.86, r3= 3.34, r4= 3.84,  &end
#
# 13	mln	H17	10	C	H2''	2.86	3.68
 &rst
  ixpk= 0, nxpk= 0, iat= 396, 314, r1= 2.36, r2= 2.86, r3= 3.68, r4= 4.18,  &end
#
# 13	mln	H18	10	C	H1'	3.30	3.70
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 297, r1= 2.80, r2= 3.30, r3= 3.70, r4= 4.20,  &end
#
# 13	mln	H18	10	C	H6	3.37	3.70
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 300, r1= 2.87, r2= 3.37, r3= 3.70, r4= 4.20,  &end
#
# 13	mln	H18	10	C	H2'	2.79	3.09
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 313, r1= 2.29, r2= 2.79, r3= 3.09, r4= 3.59,  &end
#
# 13	mln	H18	10	C	H2''	3.33	4.64
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 314, r1= 2.83, r2= 3.33, r3= 4.64, r4= 5.14,  &end
#
# 13	mln	H18	11	A	H1'	3.31	3.53
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 327, r1= 2.81, r2= 3.31, r3= 3.53, r4= 4.03,  &end
#
# 13	mln	H18	13	mln	H17	2.39	2.48
 &rst
  ixpk= 0, nxpk= 0, iat= 397, 396, r1= 1.89, r2= 2.39, r3= 2.48, r4= 2.98,  &end
#
# 13	mln	H19	10	C	H5	3.43	3.69
 &rst
  ixpk= 0, nxpk= 0, iat= 398, 302, r1= 2.93, r2= 3.43, r3= 3.69, r4= 4.19,  &end
#
# 13	mln	H19	10	C	H2'	3.14	4.95
 &rst
  ixpk= 0, nxpk= 0, iat= 398, 313, r1= 2.64, r2= 3.14, r3= 4.95, r4= 5.45,  &end
#
# 13	mln	H19	10	C	H2''	3.54	4.94
 &rst
  ixpk= 0, nxpk= 0, iat= 398, 314, r1= 3.04, r2= 3.54, r3= 4.94, r4= 5.44,  &end
#
# 13	mln	H19	13	mln	H18	3.07	3.46
 &rst
  ixpk= 0, nxpk= 0, iat= 398, 397, r1= 2.57, r2= 3.07, r3= 3.46, r4= 3.96,  &end
#
# 13	mln	M2	10	C	H6	4.42	4.82
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 300, r1= 3.92, r2= 4.42, r3= 5.79, r4= 6.29,
 igr1= 399, 400, 401,
 &end
#
# 13	mln	M2	10	C	H5	3.93	4.11
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 302, r1= 3.43, r2= 3.93, r3= 4.94, r4= 5.44,
 igr1= 399, 400, 401,
 &end
#
# 13	mln	M2	13	mln	H17	4.93	6.93
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 396, r1= 4.43, r2= 4.93, r3= 8.32, r4= 8.82,
 igr1= 399, 400, 401,
 &end
#
# 13	mln	M2	13	mln	H18	6.04	6.93
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 397, r1= 5.54, r2= 6.04, r3= 8.32, r4= 8.82,
 igr1= 399, 400, 401,
 &end
#
# 13	mln	M2	13	mln	H19	2.82	2.96
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 398, r1= 2.32, r2= 2.82, r3= 3.55, r4= 4.05,
 igr1= 399, 400, 401,
 &end
#
# 13	mln	H25	2	T	H1'	2.84	3.99
 &rst
  ixpk= 0, nxpk= 0, iat= 403,  42, r1= 2.34, r2= 2.84, r3= 3.99, r4= 4.49,  &end
#
# 13	mln	H25	2	T	H2''	2.23	4.48
 &rst
  ixpk= 0, nxpk= 0, iat= 403,  61, r1= 1.73, r2= 2.23, r3= 4.48, r4= 4.98,  &end
#
# 13	mln	H25	3	G	H8	3.84	5.64
 &rst
  ixpk= 0, nxpk= 0, iat= 403,  77, r1= 3.34, r2= 3.84, r3= 5.64, r4= 6.14,  &end
#
# 13	mln	H25	3	G	H2''	2.73	3.04
 &rst
  ixpk= 0, nxpk= 0, iat= 403,  94, r1= 2.23, r2= 2.73, r3= 3.04, r4= 3.54,  &end
#
# 13	mln	H25	13	mln	H24	2.11	2.36
 &rst
  ixpk= 0, nxpk= 0, iat= 403, 402, r1= 1.61, r2= 2.11, r3= 2.36, r4= 2.86,  &end
#
# 13	mln	H46	2	T	M7	3.06	3.21
 &rst
  ixpk= 0, nxpk= 0, iat= 419,  -1, r1= 2.56, r2= 3.06, r3= 3.86, r4= 4.36,
 igr2=  48,  49,  50,
 &end
#
# 13	mln	H47	2	T	M7	3.82	4.22
 &rst
  ixpk= 0, nxpk= 0, iat= 420,  -1, r1= 3.32, r2= 3.82, r3= 5.07, r4= 5.57,
 igr2=  48,  49,  50,
 &end
#
# 13	mln	H51	13	mln	H46	2.07	2.19
 &rst
  ixpk= 0, nxpk= 0, iat= 422, 419, r1= 1.57, r2= 2.07, r3= 2.19, r4= 2.69,  &end
#
# 13	mln	H52	13	mln	H46	1.95	2.07
 &rst
  ixpk= 0, nxpk= 0, iat= 423, 419, r1= 1.45, r2= 1.95, r3= 2.07, r4= 2.57,  &end
#
# 13	mln	H52	13	mln	H51	2.13	2.25
 &rst
  ixpk= 0, nxpk= 0, iat= 423, 422, r1= 1.63, r2= 2.13, r3= 2.25, r4= 2.75,  &end
#
# 13	mln	H56	13	mln	H51	2.52	2.62
 &rst
  ixpk= 0, nxpk= 0, iat= 427, 422, r1= 2.02, r2= 2.52, r3= 2.62, r4= 3.12,  &end
#
# 13	mln	H56	13	mln	H52	2.55	2.67
 &rst
  ixpk= 0, nxpk= 0, iat= 427, 423, r1= 2.05, r2= 2.55, r3= 2.67, r4= 3.17,  &end
#
# 13	mln	H56	13	mln	H55	2.18	2.27
 &rst
  ixpk= 0, nxpk= 0, iat= 427, 426, r1= 1.68, r2= 2.18, r3= 2.27, r4= 2.77,  &end
#
# 13	mln	H58	13	mln	H57	2.07	2.16
 &rst
  ixpk= 0, nxpk= 0, iat= 429, 428, r1= 1.57, r2= 2.07, r3= 2.16, r4= 2.66,  &end
#
# 13	mln	H63	13	mln	H58	2.38	2.60
 &rst
  ixpk= 0, nxpk= 0, iat= 433, 429, r1= 1.88, r2= 2.38, r3= 2.60, r4= 3.10,  &end
#
# 13	mln	H64	8	T	M7	3.02	3.26
 &rst
  ixpk= 0, nxpk= 0, iat= 434,  -1, r1= 2.52, r2= 3.02, r3= 3.92, r4= 4.42,
 igr2= 238, 239, 240,
 &end
#
# 13	mln	H64	13	mln	H63	1.91	2.12
 &rst
  ixpk= 0, nxpk= 0, iat= 434, 433, r1= 1.41, r2= 1.91, r3= 2.12, r4= 2.62,  &end
#
# 13	mln	H65	8	T	M7	3.81	6.83
 &rst
  ixpk= 0, nxpk= 0, iat= 435,  -1, r1= 3.31, r2= 3.81, r3= 8.20, r4= 8.70,
 igr2= 238, 239, 240,
 &end
#
# 13	mln	M8	4	C	H6	4.18	4.54
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 110, r1= 3.68, r2= 4.18, r3= 5.45, r4= 5.95,
 igr1= 451, 452, 453,
 &end
#
# 13	mln	M8	4	C	H5	4.04	4.24
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 112, r1= 3.54, r2= 4.04, r3= 5.09, r4= 5.59,
 igr1= 451, 452, 453,
 &end
#
# 13	mln	H88	8	T	H1'	3.41	3.82
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 232, r1= 2.91, r2= 3.41, r3= 3.82, r4= 4.32,  &end
#
# 13	mln	H88	8	T	H2''	2.77	3.04
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 251, r1= 2.27, r2= 2.77, r3= 3.04, r4= 3.54,  &end
#
# 13	mln	H88	9	G	H8	4.02	5.47
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 267, r1= 3.52, r2= 4.02, r3= 5.47, r4= 5.97,  &end
#
# 13	mln	H88	9	G	H2''	2.95	3.14
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 284, r1= 2.45, r2= 2.95, r3= 3.14, r4= 3.64,  &end
#
# 13	mln	H89	13	mln	H88	2.39	2.49
 &rst
  ixpk= 0, nxpk= 0, iat= 455, 454, r1= 1.89, r2= 2.39, r3= 2.49, r4= 2.99,  &end
#
# 13	mln	H90	4	C	H1'	3.25	3.65
 &rst
  ixpk= 0, nxpk= 0, iat= 456, 107, r1= 2.75, r2= 3.25, r3= 3.65, r4= 4.15,  &end
#
# 13	mln	H90	4	C	H6	3.35	3.73
 &rst
  ixpk= 0, nxpk= 0, iat= 456, 110, r1= 2.85, r2= 3.35, r3= 3.73, r4= 4.23,  &end
#
# 13	mln	H90	4	C	H2'	2.74	2.99
 &rst
  ixpk= 0, nxpk= 0, iat= 456, 123, r1= 2.24, r2= 2.74, r3= 2.99, r4= 3.49,  &end
#
# 13	mln	H90	4	C	H2''	3.39	5.64
 &rst
  ixpk= 0, nxpk= 0, iat= 456, 124, r1= 2.89, r2= 3.39, r3= 5.64, r4= 6.14,  &end
#
# 13	mln	H90	5	A	H1'	3.31	3.54
 &rst
  ixpk= 0, nxpk= 0, iat= 456, 137, r1= 2.81, r2= 3.31, r3= 3.54, r4= 4.04,  &end
#
# 13	mln	H90	13	mln	M8	5.69	6.86
 &rst
  ixpk= 0, nxpk= 0, iat= 456,  -1, r1= 5.19, r2= 5.69, r3= 8.24, r4= 8.74,
 igr2= 451, 452, 453,
 &end
#
# 13	mln	H91	8	T	H1'	3.38	3.78
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 232, r1= 2.88, r2= 3.38, r3= 3.78, r4= 4.28,  &end
#
# 13	mln	H91	8	T	H2'	2.71	2.93
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 250, r1= 2.21, r2= 2.71, r3= 2.93, r4= 3.43,  &end
#
# 13	mln	H91	8	T	H2''	3.11	4.75
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 251, r1= 2.61, r2= 3.11, r3= 4.75, r4= 5.25,  &end
#
# 13	mln	H91	9	G	H8	3.68	4.16
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 267, r1= 3.18, r2= 3.68, r3= 4.16, r4= 4.66,  &end
#
# 13	mln	H91	13	mln	H88	2.36	2.46
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 454, r1= 1.86, r2= 2.36, r3= 2.46, r4= 2.96,  &end
#
# 13	mln	H91	13	mln	H89	3.74	5.31
 &rst
  ixpk= 0, nxpk= 0, iat= 457, 455, r1= 3.24, r2= 3.74, r3= 5.31, r4= 5.81,  &end
#
# 13	mln	H92	4	C	H5	3.49	3.75
 &rst
  ixpk= 0, nxpk= 0, iat= 458, 112, r1= 2.99, r2= 3.49, r3= 3.75, r4= 4.25,  &end
#
# 13	mln	H92	4	C	H2'	3.42	5.03
 &rst
  ixpk= 0, nxpk= 0, iat= 458, 123, r1= 2.92, r2= 3.42, r3= 5.03, r4= 5.53,  &end
#
# 13	mln	H92	4	C	H2''	3.49	5.77
 &rst
  ixpk= 0, nxpk= 0, iat= 458, 124, r1= 2.99, r2= 3.49, r3= 5.77, r4= 6.27,  &end
#
# 13	mln	H92	13	mln	M8	2.87	2.97
 &rst
  ixpk= 0, nxpk= 0, iat= 458,  -1, r1= 2.37, r2= 2.87, r3= 3.57, r4= 4.07,
 igr2= 451, 452, 453,
 &end
#
# 13	mln	H92	13	mln	H90	3.09	3.33
 &rst
  ixpk= 0, nxpk= 0, iat= 458, 456, r1= 2.59, r2= 3.09, r3= 3.33, r4= 3.83,  &end
#
# 13	mln	H93	4	C	H1'	3.22	3.62
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 107, r1= 2.72, r2= 3.22, r3= 3.62, r4= 4.12,  &end
#
# 13	mln	H93	4	C	H6	3.22	3.58
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 110, r1= 2.72, r2= 3.22, r3= 3.58, r4= 4.08,  &end
#
# 13	mln	H93	4	C	H3'	4.88	6.43
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 121, r1= 4.38, r2= 4.88, r3= 6.43, r4= 6.93,  &end
#
# 13	mln	H93	4	C	H2'	2.86	3.18
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 123, r1= 2.36, r2= 2.86, r3= 3.18, r4= 3.68,  &end
#
# 13	mln	H93	4	C	H2''	2.99	3.76
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 124, r1= 2.49, r2= 2.99, r3= 3.76, r4= 4.26,  &end
#
# 13	mln	H93	13	mln	M8	4.31	5.33
 &rst
  ixpk= 0, nxpk= 0, iat= 459,  -1, r1= 3.81, r2= 4.31, r3= 6.40, r4= 6.90,
 igr2= 451, 452, 453,
 &end
#
# 13	mln	H93	13	mln	H90	2.36	2.45
 &rst
  ixpk= 0, nxpk= 0, iat= 459, 456, r1= 1.86, r2= 2.36, r3= 2.45, r4= 2.95,  &end
#
# 13	mln	H96	2	T	H1'	3.31	4.09
 &rst
  ixpk= 0, nxpk= 0, iat= 460,  42, r1= 2.81, r2= 3.31, r3= 4.09, r4= 4.59,  &end
#
# 13	mln	H96	2	T	H2'	3.12	4.78
 &rst
  ixpk= 0, nxpk= 0, iat= 460,  60, r1= 2.62, r2= 3.12, r3= 4.78, r4= 5.28,  &end
#
# 13	mln	H96	2	T	H2''	2.59	3.08
 &rst
  ixpk= 0, nxpk= 0, iat= 460,  61, r1= 2.09, r2= 2.59, r3= 3.08, r4= 3.58,  &end
#
# 13	mln	H96	3	T	H8	3.73	4.10
 &rst
  ixpk= 0, nxpk= 0, iat= 460,  77, r1= 3.23, r2= 3.73, r3= 4.10, r4= 4.60,  &end
#
# 13	mln	H96	13	mln	H24	4.24	7.19
 &rst
  ixpk= 0, nxpk= 0, iat= 460, 402, r1= 3.74, r2= 4.24, r3= 7.19, r4= 7.69,  &end
#
# 13	mln	H96	13	mln	H25	2.12	2.36
 &rst
  ixpk= 0, nxpk= 0, iat= 460, 403, r1= 1.62, r2= 2.12, r3= 2.36, r4= 2.86,  &end
#
#   1  A    H61    12  T    O4      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat=  18, 369, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54, 
      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 &end
#
#   1  A    N1     12  T    H3      1.71   1.91
 &rst
  ixpk= 0, nxpk= 0, iat=  20, 371, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41,  &end
#
#   1  A    N1     12  T    N3      2.72   2.92
 &rst
  ixpk= 0, nxpk= 0, iat=  20, 370, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42,  &end
#
#   2  T    H3     11  A    N1      1.71   1.91
 &rst
  ixpk= 0, nxpk= 0, iat=  54, 337, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41,  &end
#
#   2  T    N3     11  A    N1      2.72   2.92
 &rst
  ixpk= 0, nxpk= 0, iat=  53, 337, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42,  &end
#
#   2  T    O4     11  A    H61     1.84   2.04  
 &rst
  ixpk= 0, nxpk= 0, iat=  52, 335, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
#
#   3  G    H1     10  C    N3      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat=  83, 307, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
#
#   3  G    H22    10  C    O2      1.75   1.95
 &rst
  ixpk= 0, nxpk= 0, iat=  87, 309, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45,  &end
#
#   3  G    N1     10  C    N3      2.85   3.05
 &rst
  ixpk= 0, nxpk= 0, iat=  82, 307, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55,  &end
#
#   3  G    O6     10  C    H42     1.80   2.00
 &rst
  ixpk= 0, nxpk= 0, iat=  81, 306, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
#   3  G    O6     10  C    N4      2.81   3.01
 &rst
  ixpk= 0, nxpk= 0, iat=  81, 304, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51,  &end
#
#   4  C    H42     9  G    O6      1.80   2.00
 &rst
  ixpk= 0, nxpk= 0, iat= 116, 271, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
#   4  C    N3      9  G    H1      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat= 117, 273, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
#
#   4  C    N3      9  G    N1      2.85   3.05
 &rst
  ixpk= 0, nxpk= 0, iat= 117, 272, r1= 2.35, r2= 2.85, r3= 3.05, r4= 3.55,  &end
#
#   4  C    N4      9  G    O6      2.81   3.01
 &rst
  ixpk= 0, nxpk= 0, iat= 114, 271, r1= 2.31, r2= 2.81, r3= 3.01, r4= 3.51,  &end
#
#   4  C    O2      9  G    H22     1.75   1.95
 &rst
  ixpk= 0, nxpk= 0, iat= 119, 277, r1= 1.25, r2= 1.75, r3= 1.95, r4= 2.45,  &end
#
#   5  A    H61     8  T    O4      1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat= 145, 242, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
#
#   5  A    N1      8  T    H3      1.71   1.91
 &rst
  ixpk= 0, nxpk= 0, iat= 147, 244, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41,  &end
#
#   5  A    N1      8  T    N3      2.72   2.92 
 &rst
  ixpk= 0, nxpk= 0, iat= 147, 243, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42,  &end
#
#   6  T    H3      7  A    N1      1.71   1.91
 &rst
  ixpk= 0, nxpk= 0, iat= 181, 210, r1= 1.21, r2= 1.71, r3= 1.91, r4= 2.41,  &end
#
#   6  T    N3      7  A    N1      2.72   2.92
 &rst
  ixpk= 0, nxpk= 0, iat= 180, 210, r1= 2.22, r2= 2.72, r3= 2.92, r4= 3.42,  &end
#
#   6  T    O4      7  A    H61     1.84   2.04
 &rst
  ixpk= 0, nxpk= 0, iat= 179, 208, r1= 1.34, r2= 1.84, r3= 2.04, r4= 2.54,  &end
  Entry H atom name         Submitted Coord H atom name
    1    H5'   DA   1           H5'       DA   1  23.910  26.313  44.293
    2   H5''   DA   1          H5''       DA   1  25.069  27.478  43.631
    3    H4'   DA   1           H4'       DA   1  22.044  27.600  43.248
    4    H3'   DA   1           H3'       DA   1  23.939  25.942  41.960
    5    H2'   DA   1           H2'       DA   1  25.024  27.643  40.784
    6   H2''   DA   1          H2''       DA   1  23.682  27.377  39.625
    7    H1'   DA   1           H1'       DA   1  22.374  29.118  40.560
    8    H8    DA   1           H8        DA   1  25.811  30.193  41.999
    9    H61   DA   1           H61       DA   1  25.469  34.435  37.369
   10    H62   DA   1           H62       DA   1  26.459  33.940  38.752
   11    H2    DA   1           H2        DA   1  22.220  31.662  36.858
   12   HO5'   DA   1          HO5'       DA   1  24.759  28.348  45.547
   13    H5'   DT   2           H5'       DT   2  20.419  26.760  38.546
   14   H5''   DT   2          H5''       DT   2  20.185  25.074  38.042
   15    H4'   DT   2           H4'       DT   2  20.325  26.450  36.060
   16    H3'   DT   2           H3'       DT   2  22.325  24.382  36.583
   17    H2'   DT   2           H2'       DT   2  24.115  25.729  36.182
   18   H2''   DT   2          H2''       DT   2  23.657  25.665  34.463
   19    H1'   DT   2           H1'       DT   2  22.321  27.623  34.602
   20    H3    DT   2           H3        DT   2  25.104  31.159  34.363
   21    H71   DT   2           H71       DT   2  27.021  29.835  38.562
   22    H72   DT   2           H72       DT   2  26.695  28.085  38.584
   23    H73   DT   2           H73       DT   2  27.940  28.759  37.508
   24    H6    DT   2           H6        DT   2  24.820  27.425  37.399
   25    H5'   DG   3           H5'       DG   3  22.474  25.681  32.094
   26   H5''   DG   3          H5''       DG   3  21.515  24.349  31.466
   27    H4'   DG   3           H4'       DG   3  23.009  24.764  29.738
   28    H3'   DG   3           H3'       DG   3  23.428  22.283  31.192
   29    H2'   DG   3           H2'       DG   3  25.575  22.901  31.825
   30   H2''   DG   3          H2''       DG   3  25.954  22.261  30.191
   31    H1'   DG   3           H1'       DG   3  25.667  24.507  29.219
   32    H8    DG   3           H8        DG   3  27.789  23.621  32.230
   33    H1    DG   3           H1        DG   3  29.385  29.244  29.490
   34    H22   DG   3           H21       DG   3  26.639  28.521  27.548
   35    H21   DG   3           H22       DG   3  27.955  29.665  27.861
   36    H5'   DC   4           H5'       DC   4  21.875  24.372  27.363
   37   H5''   DC   4          H5''       DC   4  21.261  23.666  25.862
   38    H4'   DC   4           H4'       DC   4  23.178  24.843  25.218
   39    H3'   DC   4           H3'       DC   4  23.906  21.915  25.521
   40    H2'   DC   4           H2'       DC   4  26.035  22.410  24.903
   41   H2''   DC   4          H2''       DC   4  25.551  23.765  23.848
   42    H1'   DC   4           H1'       DC   4  25.744  25.289  25.502
   43    H42   DC   4           H41       DC   4  30.077  22.621  29.704
   44    H41   DC   4           H42       DC   4  30.671  24.172  29.063
   45    H5    DC   4           H5        DC   4  27.971  21.671  28.922
   46    H6    DC   4           H6        DC   4  25.990  22.153  27.536
   47    H5'   DA   5           H5'       DA   5  23.680  20.271  20.903
   48   H5''   DA   5          H5''       DA   5  25.054  19.438  21.626
   49    H4'   DA   5           H4'       DA   5  24.867  22.471  21.652
   50    H3'   DA   5           H3'       DA   5  25.007  21.015  19.273
   51    H2'   DA   5           H2'       DA   5  27.067  19.936  19.808
   52   H2''   DA   5          H2''       DA   5  27.677  21.392  18.950
   53    H1'   DA   5           H1'       DA   5  27.905  22.617  20.988
   54    H8    DA   5           H8        DA   5  28.144  18.842  22.016
   55    H61   DA   5           H61       DA   5  33.900  20.678  23.717
   56    H62   DA   5           H62       DA   5  32.854  19.255  23.691
   57    H2    DA   5           H2        DA   5  32.072  23.926  21.609
   58   H5''   DT   6           H5'       DT   6  27.334  25.786  17.939
   59    H5'   DT   6          H5''       DT   6  27.718  24.893  19.409
   60    H4'   DT   6           H4'       DT   6  29.634  26.134  18.482
   61    H3'   DT   6           H3'       DT   6  29.070  24.590  16.000
   62   HO3'   DT   6          HO3'       DT   6  29.093  26.851  15.984
   63    H2'   DT   6           H2'       DT   6  30.990  23.390  16.151
   64   H2''   DT   6          H2''       DT   6  31.927  24.910  16.123
   65    H1'   DT   6           H1'       DT   6  32.008  25.064  18.461
   66    H3    DT   6           H3        DT   6  35.020  21.955  19.725
   67    H71   DT   6           H71       DT   6  31.360  18.861  19.896
   68    H72   DT   6           H72       DT   6  30.321  19.429  18.569
   69    H73   DT   6           H73       DT   6  31.842  18.569  18.223
   70    H6    DT   6           H6        DT   6  30.472  21.707  18.147
   71    H5'   DA   7           H5'       DA   7  44.499  22.974  25.210
   72   H5''   DA   7          H5''       DA   7  42.871  22.281  25.181
   73    H4'   DA   7           H4'       DA   7  44.223  23.928  22.992
   74    H3'   DA   7           H3'       DA   7  42.918  24.941  25.165
   75    H2'   DA   7           H2'       DA   7  40.936  23.669  24.916
   76   H2''   DA   7          H2''       DA   7  40.445  25.146  24.047
   77    H1'   DA   7           H1'       DA   7  40.891  24.230  21.943
   78    H8    DA   7           H8        DA   7  40.863  21.055  24.240
   79    H61   DA   7           H61       DA   7  35.400  20.061  21.286
   80    H62   DA   7           H62       DA   7  36.439  19.371  22.537
   81    H2    DA   7           H2        DA   7  37.096  23.663  19.714
   82   HO5'   DA   7          HO5'       DA   7  44.679  20.774  24.622
   83    H5'   DT   8           H5'       DT   8  40.906  26.795  21.564
   84   H5''   DT   8          H5''       DT   8  40.797  28.555  21.648
   85    H4'   DT   8           H4'       DT   8  38.675  27.747  20.899
   86    H3'   DT   8           H3'       DT   8  38.649  28.594  23.794
   87    H2'   DT   8           H2'       DT   8  36.687  27.582  24.163
   88   H2''   DT   8          H2''       DT   8  35.977  28.206  22.642
   89    H1'   DT   8           H1'       DT   8  36.596  26.361  21.417
   90    H3    DT   8           H3        DT   8  34.083  23.032  23.060
   91    H71   DT   8           H71       DT   8  37.940  21.924  25.749
   92    H72   DT   8           H72       DT   8  38.512  23.548  26.207
   93    H73   DT   8           H73       DT   8  37.010  22.893  26.898
   94    H6    DT   8           H6        DT   8  38.141  25.147  24.563
   95    H5'   DG   9           H5'       DG   9  35.175  30.445  23.099
   96   H5''   DG   9          H5''       DG   9  35.529  32.164  22.997
   97    H4'   DG   9           H4'       DG   9  33.694  32.055  24.400
   98    H3'   DG   9           H3'       DG   9  36.209  32.830  25.687
   99    H2'   DG   9           H2'       DG   9  35.957  31.176  27.316
  100   H2''   DG   9          H2''       DG   9  34.821  32.384  28.021
  101    H1'   DG   9           H1'       DG   9  32.962  31.422  26.728
  102    H8    DG   9           H8        DG   9  35.254  29.662  29.102
  103    H1    DG   9           H1        DG   9  30.089  26.160  27.461
  104    H22   DG   9           H21       DG   9  29.617  28.759  25.224
  105    H21   DG   9           H22       DG   9  29.006  27.221  25.843
  106    H5'   DC  10           H5'       DC  10  32.627  34.280  23.381
  107   H5''   DC  10          H5''       DC  10  31.856  35.866  23.258
  108    H4'   DC  10           H4'       DC  10  30.214  34.287  24.002
  109    H3'   DC  10           H3'       DC  10  31.100  36.277  26.075
  110    H2'   DC  10           H2'       DC  10  30.055  35.120  27.736
  111   H2''   DC  10          H2''       DC  10  28.635  34.757  26.722
  112    H1'   DC  10           H1'       DC  10  29.421  32.762  26.008
  113    H42   DC  10           H41       DC  10  32.773  30.794  31.337
  114    H41   DC  10           H42       DC  10  31.364  29.724  31.019
  115    H5    DC  10           H5        DC  10  33.168  32.758  29.964
  116    H6    DC  10           H6        DC  10  32.375  33.939  27.953
  117    H5'   DA  11           H5'       DA  11  26.279  38.663  26.557
  118   H5''   DA  11          H5''       DA  11  26.781  38.137  28.179
  119    H4'   DA  11           H4'       DA  11  25.052  36.556  26.243
  120    H3'   DA  11           H3'       DA  11  24.004  38.724  27.501
  121    H2'   DA  11           H2'       DA  11  24.809  38.132  29.674
  122   H2''   DA  11          H2''       DA  11  23.133  37.543  29.772
  123    H1'   DA  11           H1'       DA  11  23.734  35.323  29.249
  124    H8    DA  11           H8        DA  11  26.693  37.368  30.772
  125    H61   DA  11           H61       DA  11  26.691  32.760  34.996
  126    H62   DA  11           H62       DA  11  27.326  34.371  34.646
  127    H2    DA  11           H2        DA  11  23.782  31.736  31.956
  128    H5'   DT  12           H5'       DT  12  21.606  34.754  28.417
  129   H5''   DT  12          H5''       DT  12  19.884  35.057  28.140
  130    H4'   DT  12           H4'       DT  12  20.068  33.722  30.119
  131    H3'   DT  12           H3'       DT  12  19.115  36.506  30.393
  132   HO3'   DT  12          HO3'       DT  12  17.664  34.851  30.186
  133    H2'   DT  12           H2'       DT  12  20.345  36.889  32.264
  134   H2''   DT  12          H2''       DT  12  19.242  35.766  33.097
  135    H1'   DT  12           H1'       DT  12  20.604  33.873  32.608
  136    H3    DT  12           H3        DT  12  23.577  33.867  35.978
  137    H71   DT  12           H71       DT  12  25.562  37.820  34.066
  138    H72   DT  12           H72       DT  12  24.158  38.574  33.273
  139    H73   DT  12           H73       DT  12  24.297  38.569  35.046
  140    H6    DT  12           H6        DT  12  22.591  37.059  32.503

  No H/Q in entry =         140