*HEADER    DNA                                     09-JUL-03   1PYJ              
*TITLE     SOLUTION STRUCTURE OF AN O6-[4-OXO-4-(3-PYRIDYL)                      
*TITLE    2 BUTYL]GUANINE ADDUCT IN AN 11MER DNA DUPLEX                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*CP*AP*TP*AP*TP*GP*GP*CP*CP*C)-3';                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D*GP*GP*GP*CP*CP*AP*TP*AP*TP*GP*G)-3';                  
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    DNA ADDUCT                                                            
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    L.A.PETERSON, C.VU, B.E.HINGERTY, S.BROYDE, M.COSMAN                  
*REVDAT   1   20-APR-04 1PYJ    0                                                


			Restraints (?)	distance in model (?)
			upper	lower	average		stddev
POB-POB	POB(H2B)	POB(H2A)	2.38	1.76	1.79		0.00
	POB(H2')	POB(H2B)	4.69	3.73	4.60		0.06
	POB(H2')	POB(H2A)	4.94	3.91	4.76		0.03
	POB(H4')	POB(H5')	3.03	2.24	2.53		0.00
 	POB(H6')	POB(H5')	3.18	2.35	2.50		0.00
DNA-POB	T6(NH3)	POB(H2b)	5.50	3.80	4.46		0.13
Exchangeables	T6(NH3)	POB(H2a)	6.00	4.50	5.48		0.06
	G8(NH1)	POB(H2b)	6.00	4.50	5.48		0.15
	G8(NH1)	POB(H2a)	4.50	2.80	3.95		0.20
	C15(NH4-b)	POB(H2b)	5.00	3.30	4.47		0.09
	C15(NH4-b)	POB(H2a)	3.50	1.80	2.86		0.06
	C15(NH4-e)	POB(H2b)	5.50	3.80	4.32		0.11
	C15(NH4-e)	POB(H2a)	4.50	2.80	2.84		0.07
	C16(NH4-1)	POB(H2b)	3.50	1.80	2.53		0.18
	C16(NH4-1)	POB(H2a)	3.50	1.80	2.10		0.13
	C16(NH4-2)	POB(H2b)	3.50	1.80	2.70		0.17
 	C16(NH4-2)	POB(H2a)	3.50	1.80	2.23		0.06
DNA- POB	T6(CH3)	POB(H2b)	5.00	3.00	3.72		0.28
Non-exchangeables	T6(CH3)	POB(H2a)	5.00	3.00	5.23		0.20
	T6(CH3)	POB(H2')	6.00	4.50	5.68		0.16
	T6(H6)	POB(H2b)	6.00	4.50	5.69		0.25
	C15(H5)	POB(H2b)	5.00	3.30	4.94		0.13
	C15(H5)	POB(H2a)	5.00	3.30	3.57		0.08
	C15(H6)	POB(H2a)	6.00	4.50	4.88		0.10
 	C15(H1')	POB(H2a)	6.00	4.50	6.18		0.13
DNA-DNA	c1(h1')	c1(h2')	2.97	2.45	2.89		0.01
intraresidue	c1(h1')	c1(h2'')	2.63	2.18	2.30		0.01
modified strand	c1(h1')	c1(h3')	4.01	3.31	3.75		0.03
	c1(h3')	c1(h4')	2.63	2.18	2.55		0.06
	c1(h5)	c1(h2')	4.51	3.73	4.13		0.06
	c1(h5)	c1(h2'')	5.83	4.77	5.34		0.06
	c1(h6)	c1(h2')	2.12	1.75	1.95		0.10
	c1(h6)	c1(h2'')	3.68	3.04	3.36		0.10
	c1(h6)	c1(h3')	3.87	3.20	3.83		0.05
	c1(h6)	c1(h4')	4.51	3.73	4.44		0.10
	c1(h6)	c1(h5)	2.54	2.10	2.37		0.00
	c2(h1')	c2(h2')	3.12	2.58	2.90		0.00
	c2(h1')	c2(h2'')	2.75	2.27	2.31		0.00
	c2(h1')	c2(h3')	3.87	3.20	3.73		0.01
	c2(h5)	c2(h1')	5.31	4.35	5.28		0.00
	c2(h6)	c2(h1')	3.66	3.03	3.56		0.01
	c2(h6)	c2(h2')	2.17	1.80	2.04		0.03
	c2(h6)	c2(h5)	2.75	2.27	2.37		0.00
	a3(h1')	a3(h2')	3.05	2.52	2.90		0.00
	a3(h1')	a3(h2'')	2.79	2.31	2.31		0.00
	a3(h1')	a3(h3')	3.84	3.17	3.72		0.00
	a3(h2)	a3(h1')	4.66	3.92	4.42		0.00
	a3(h3')	a3(h2')	2.74	2.26	2.32		0.01
	a3(h3')	a3(h2'')	3.04	2.51	2.61		0.01
	a3(h3')	a3(h4')	2.97	2.45	2.59		0.02
	a3(h4')	a3(h2')	3.83	3.17	3.77		0.01
	a3(h4')	a3(h2'')	4.14	3.42	3.83		0.03
	a3(h8)	a3(h1')	3.82	3.15	3.77		0.00
	a3(h8)	a3(h2')	2.85	2.35	2.42		0.04
	a3(h8)	a3(h2'')	3.86	3.19	3.76		0.04
	a3(h8)	a3(h3')	4.61	3.81	4.25		0.02
	a3(h8)	a3(h4')	4.96	4.10	4.80		0.02
	t4(h2')	t4(ch3)	5.14	4.13	4.82		0.04
	t4(h6)	t2(h2')	2.54	2.06	2.11		0.05
	t4(h6)	t4(ch3)	3.52	2.91	3.02		0.00
	t4(h6)	t4(h1')	3.56	2.94	3.56		0.00
	t4(h6)	t4(h2'')	3.46	2.84	3.49		0.05
	t4(h6)	t4(h3')	4.17	3.44	3.88		0.02
	t4(h6)	t4(h4')	4.51	3.73	4.48		0.02
	t4(h6)	t4(ch3)	3.10	2.56	3.02		0.00
	a5(h8)	a5(h1')	3.82	3.15	3.77		0.01
	a5(h8)	a5(h3')	4.51	3.73	4.28		0.03
	a5(h8)	a5(h4')	5.02	4.15	4.77		0.05
	T6(H1')	T6(H2')	3.05	2.52	2.88		0.01
	T6(H6)	T6(H1')	3.56	2.94	3.55		0.01
	T6(H6)	T6(H2")	3.86	3.19	3.79		0.09
	T6(H6)	T6(H2')	2.79	2.30	2.46		0.12
	T6(H6)	T6(H3')	3.86	3.19	3.78		0.08
	T6(H6)	T6(H4')	4.51	3.73	4.41		0.03
	G7(H8)	G7(H1')	3.56	2.94	3.80		0.01
	G7(H8)	G7(H4')	4.51	3.73	4.76		0.05
	G8(H3')	G8(H4')	2.80	2.31	2.63		0.07
	G8(H8)	G8(H2")	4.17	3.44	3.85		0.15
	G8(H8)	G8(H2')	2.84	2.35	2.52		0.16
	G8(H8)	G8(H4')	4.97	4.11	4.71		0.10
	c9(h1')	c9(h2')	2.89	2.38	2.88		0.02
	c9(h1')	c9(h2'')	2.44	2.01	2.29		0.02
	c9(h1')	c9(h3')	3.98	3.29	3.80		0.06
	c9(h1')	c9(h5)	5.61	4.59	5.27		0.01
	c9(h5)	c9(h2')	4.51	3.73	4.40		0.09
	c9(h5)	c9(h2'')	6.05	4.95	5.66		0.13
	c9(h6)	c9(h1')	3.57	2.95	3.55		0.01
	c9(h6)	c9(h2')	2.67	2.21	2.48		0.20
	c9(h6)	c9(h2'')	3.98	2.26	3.81		0.16
	c9(h6)	c9(h3')	4.17	3.44	3.76		0.14
	c9(h6)	c9(h5)	2.72	2.25	2.37		0.00
	c10(h1')	c10(h2')	2.86	2.32	2.85		0.06
	c10(h1')	c10(h2'')	2.51	2.07	2.27		0.03
	c10(h1')	c10(h3')	3.98	2.26	3.82		0.07
	c10(h1')	c10(h5)	5.26	4.35	5.26		0.02
	c10(h5)	c10(h2')	4.51	3.73	4.50		0.18
	c10(h6)	c10(h1')	3.64	3.01	3.53		0.02
	c10(h6)	c10(h5)	2.51	2.07	2.37		0.00
	c10(h6)	c10)h2'')	3.95	3.20	3.91		0.24
	c11(h1')	c10(h2'')	5.26	4.35	4.72		0.45
	c11(h1')	c11(h3')	3.98	3.29	3.77		0.06
	c11(h1')	c11(h5)	5.26	4.35	5.27		0.01
	c11(h3')	c11(h4')	2.64	2.18	2.70		0.09
	c11(h6)	c11(h1')	3.64	3.01	3.55		0.02
	c11(h6)	c11(h3')	3.95	3.20	3.56		0.56
	c11(h6)	c11(h4')	4.51	3.73	4.30		0.15
DNA-DNA	g12(h8)	g12(h1')	3.95	3.20	3.71		0.06
intra-residue	g12(h8)	g12(h2')	2.66	2.20	2.71		0.44
complement strand	g12(h8)	g12(h2'')	3.98	3.29	3.98		0.33
	g12(h8)	g12(h3')	4.25	3.51	4.28		0.06
	g12(h8)	g12(h4')	4.78	3.95	4.63		0.06
	g13(h8)	g13(h3')	4.25	3.51	4.24		0.04
	g13(h8)	g13(h4')	4.84	4.00	4.72		0.03
	g14(h1')	g14(h2'')	2.73	2.26	2.30		0.02
	g14(h1')	g14(h3')	3.97	3.28	3.76		0.06
	g14(h1')	g14(h4')	3.39	2.80	3.08		0.22
	g14(h8)	g14(h1')	3.95	3.20	3.72		0.03
	g14(h8)	g14(h2')	2.68	2.22	2.64		0.32
	g14(h8)	g14(h3')	4.43	3.63	4.19		0.10
	g14(h8)	g14(h4')	4.84	3.96	4.69		0.06
	C15(H1')	C15(H2")	2.73	2.26	2.31		0.00
	C15(H1')	C15(H2')	3.04	2.51	2.90		0.00
	C15(H1')	C15(H3')	4.07	3.33	3.72		0.01
	C15(H1')	C15(H4')	3.41	2.79	3.20		0.04
	C15(H1')	C15(H5)	5.50	4.50	5.28		0.00
	C15(H5)	C15(H2")	5.61	4.59	5.51		0.07
	C15(H5)	C15(H2')	4.51	3.73	4.31		0.06
	C15(H6)	C15(H1')	3.64	3.00	3.56		0.00
	C15(H6)	C15(H2")	3.64	3.00	3.63		0.10
	C15(H6)	C15(H2')	2.70	2.23	2.27		0.12
	C15(H6)	C15(H3')	3.98	3.29	3.93		0.03
	C15(H6)	C15(H4')	4.51	3.73	4.39		0.04
	C16(H1')	C16(H2")	2.73	2.25	2.31		0.00
	C16(H1')	C16(H2')	3.02	2.49	2.90		0.00
	C16(H1')	C16(H3')	3.88	3.21	3.72		0.00
	C16(H1')	C16(H4')	3.39	2.80	3.24		0.04
	C16(H1')	C16(H5)	5.31	4.31	5.28		0.00
	C16(H6)	C16(H1')	3.58	2.96	3.56		0.00
	C16(H6)	C16(H2")	3.64	3.00	3.59		0.06
	C16(H6)	C16(H2')	2.71	2.24	2.22		0.07
	C16(H6)	C16(H3')	3.99	3.29	3.93		0.02
	C16(H6)	C16(H4')	4.51	3.73	4.38		0.02
	A17(H1')	A17(H4')	3.14	2.60	3.11		0.09
	A17(H2)	A17(H1')	5.26	4.34	4.42		0.01
	A17(H8)	A17(H1')	3.88	3.21	3.77		0.01
	A17(H8)	A17(H2")	3.99	3.29	3.82		0.14
	A17(H8)	A17(H2')	2.93	2.42	2.48		0.15
	A17(H8)	A17(H4')	4.84	3.96	4.81		0.07
	t18(h6)	T18(CH3)	3.53	2.91	3.02		0.00
	t18(h6)	t18(h1')	3.71	3.07	3.53		0.02
	t18(h6)	t18(h2')	2.65	2.19	2.63		0.21
	a19(h1')	a19(h2')	3.08	2.52	2.90		0.00
	a19(h1')	a19(h2'')	2.49	2.06	2.31		0.00
	a19(h8)	a19(h1')	3.99	3.30	3.77		0.00
	a19(h8)	a19(h2')	2.93	2.42	2.43		0.06
	a19(h8)	a19(h2'')	3.82	3.12	3.77		0.06
	a19(h8)	a19(h3')	4.51	3.73	4.27		0.01
	a19(h8)	a19(h4')	4.90	4.05	4.77		0.03
	t20(h1')	t20(h2')	2.90	2.40	2.90		0.00
	t20(h2')	t20(ch3)	4.95	4.05	4.87		0.06
	t20(h6)	t20(ch3)	3.52	2.91	3.02		0.00
	t20(h6)	t20(h1')	3.74	3.06	3.56		0.00
	t20(h6)	t20(h2')	2.42	1.98	2.19		0.10
	t20(h6)	t20(h2'')	3.85	3.15	3.57		0.09
	t20(h6)	t20(h3')	3.96	3.24	3.85		0.04
	g21(h1')	g21(h3')	3.85	3.15	3.73		0.01
	g21(h1')	g21(h4')	3.34	2.76	3.21		0.09
	g21(h8)	g21(h1')	3.85	3.15	3.74		0.00
	g21(h8)	g21(h2'')	3.85	3.15	3.73		0.06
	g21(h8)	g21(h3')	4.40	3.60	4.21		0.03
	g21(h8)	g21(h4')	4.78	3.95	4.76		0.03
	g22(h1')	g22(h2')	2.57	2.13	2.31		0.00
	g22(h1')	g22(h2'')	2.90	2.40	2.90		0.00
	g22(h1')	g22(h3')	3.85	3.15	3.72		0.01
	g22(h1')	g22(h4')	3.74	3.06	3.27		0.06
	g22(h8)	g22(h1')	3.82	3.16	3.73		0.00
	g22(h8)	g22(h2'')	2.65	2.19	2.25		0.03
	g22(h8)	g22(h2'')	3.85	3.15	3.59		0.02
	g22(h8)	g22(h3')	4.51	3.73	4.20		0.01
	g22(h8)	g22(h4')	5.02	4.15	4.82		0.03
DNA-DNA	c1(h1')	c2(h1')	5.26	4.35	5.09		0.24
inter-residue	c1(h5)	c2(h5)	4.14	3.42	3.99		0.15
modified strand	c2(h5)	c1(h2')	3.05	2.52	2.85		0.08
	c2(h5)	c1(h3')	5.26	4.35	5.00		0.09
	c2(h6)	c1(h2')	3.68	3.04	3.47		0.11
	c2(h6)	c1(h2'')	2.48	2.05	2.18		0.05
 	c2(h6)	c1(h3')	4.79	3.96	4.75		0.05
	a3(h1')	c2(h2'')	5.83	4.77	5.51		0.05
	a3(h8)	c2(h1')	3.05	2.52	3.00		0.12
	a3(h8)	c2(h2')	3.68	3.04	3.27		0.10
	a3(h8)	c2(h2'')	2.31	1.89	2.23		0.11
	a3(h8)	c2(h3')	4.96	4.10	4.83		0.11
	a3(h8)	c2(h5)	5.69	4.58	5.50		0.07
	a3(h8)	c2(h6)	4.50	3.71	4.36		0.08
	a3(h1')	t4(h1')	5.26	4.35	5.10		0.06
	a3(h1')	t4(h2')	5.26	4.35	4.85		0.09
	a3(h1')	t4(h4')	4.71	3.89	4.62		0.09
	a3(h8)	t4(h6)	5.24	4.33	5.19		0.09
	a3(h8)	t4(ch3)	3.86	3.19	3.70		0.11
	a3(h1')	t4(ch3)	4.79	3.96	4.41		0.10
	a3(h3')	t4(ch3)	5.26	4.35	5.12		0.06
	a3(h2')	t4(ch3)	3.12	2.58	3.05		0.05
	a3(h2'')	t4(ch3)	3.68	3.04	3.14		0.09
	a3(h2'')	t4(h2'')	5.69	4.58	5.62		0.03
	a3(h2)	a19(h2)	4.51	3.73	4.43		0.07
	a3(h2)	g21(h1')	5.26	4.35	4.67		0.34
	t4(h1')	a3(h2'')	5.59	4.54	5.58		0.06
	t4(h6)	a3(h1')	3.61	2.98	3.27		0.07
	t4(h6)	a3(h2')	3.76	3.19	3.72		0.06
	t4(h6)	a3(h2'')	2.81	2.32	2.42		0.04
	t4(h6)	a3(h3')	5.26	4.35	5.00		0.03
	t4(h6)	a3(h4')	5.96	5.10	5.87		0.05
	a5(h1')	t6(ch3)	4.74	3.92	4.57		0.17
	a5(h1')	t6(h2')	5.26	4.35	5.25		0.10
	a5(h2')	t6(h2')	5.96	5.10	5.89		0.12
	a5(h8)	t4(h1')	3.56	2.94	3.17		0.26
	a5(h8)	t4(h2')	3.53	2.91	3.26		0.09
	a5(h8)	t4(h2'')	2.12	1.75	2.05		0.05
	a5(h8)	t4(h3')	5.02	4.15	4.62		0.04
	a5(h8)	t4(h6)	4.66	3.87	4.65		0.17
	a5(h8)	t6(ch3)	3.99	3.29	3.76		0.08
	a5(h8)	t6(h6)	5.26	4.35	5.08		0.17
	T6(H6)	A5(H1')	3.67	3.04	3.30		0.09
	T6(H6)	A5(H2")	2.54	2.06	2.38		0.10
	T6(H6)	A5(H2')	4.17	3.44	3.60		0.15
	T6(H6)	A5(H3')	5.24	4.33	4.97		0.10
	G7(H8)	T6(H2")	2.81	2.32	2.64		0.11
	G7(H8)	T6(H2')	3.59	2.96	2.91		0.27
	G7(H8)	T6(H6)	5.26	4.35	5.05		0.18
	G8(H8)	C9(H5)	3.86	3.19	3.76		0.20
	c9(h1')	c10(h5)	4.96	4.10	4.53		0.40
	c9(h5)	g8(h2')	3.36	2.77	3.03		0.22
	c9(h5)	g8(h2'')	3.57	2.95	3.18		0.48
	c9(h5)	g8(h3')	5.26	4.35	5.16		0.28
	c9(h6)	c10(h5)	3.86	3.19	3.79		0.13
	c9(h6)	g8(h1')	3.86	3.19	3.37		0.30
	c9(h6)	g8(h2')	3.57	2.95	3.21		0.31
	c9(h6)	g8(h2'')	2.17	1.80	2.16		0.07
	c9(h6)	g8(h3')	4.51	3.73	4.67		0.12
	c9(h6)	g8(h4')	5.61	4.59	5.70		0.11
	c10(h5)	c9(h5)	4.17	3.44	4.14		0.29
	c10(h6)	c9(h1')	3.80	3.14	3.61		0.42
 	c10(h6)	c9(h2')	3.05	2.52	2.82		0.38
 	c11(h1')	c10(h2'')	5.26	4.35	4.72		0.45
DNA-DNA	g13(h8)	g12(h3')	4.51	3.73	4.50		0.34
inter-residue	g14(h1')	c15(h1')	5.26	4.35	5.23		0.25
complement strand	g14(h1')	c15(h2')	5.26	4.35	5.25		0.42
	g14(h1')	c15(h5)	3.98	3.29	3.90		0.40
	g14(h8)	c15(h5)	3.92	3.23	3.88		0.16
 	g14(h8)	c15(h6)	5.24	4.33	5.29		0.13
	C15(H1')	C16(H2')	5.28	4.32	5.26		0.13
	C15(H5)	G14(H2")	2.97	2.43	2.77		0.41
	C15(H5)	G14(H2')	2.79	2.31	2.72		0.18
	C15(H5)	G14(H3')	4.96	4.10	4.76		0.18
	C15(H6)	C16(H5)	2.70	2.23	2.37		0.00
	C15(H6)	G14(H1')	3.58	2.96	3.34		0.41
	C15(H6)	G14(H2")	2.54	2.06	2.15		0.06
	C15(H6)	G14(H2')	3.99	3.29	3.29		0.51
 	C15(H6)	G14(H4')	6.05	4.95	5.49		0.16
	C16(H1')	A17(H4')	2.97	2.43	2.90		0.00
	C16(H5)	C15(H2')	4.51	3.73	4.28		0.04
	C16(H6)	C15(H1')	3.58	2.96	3.56		0.00
 	C16(H6)	C15(H2')	2.75	2.28	2.22		0.07
	A17(H1')	T18(CH3)	5.06	4.14	4.79		0.23
	A17(H2)	A5(H2)	4.84	3.96	4.82		0.16
	A17(H8)	C16(H1')	3.75	3.10	3.42		0.29
	A17(H8)	C16(H2")	2.17	1.80	2.06		0.06
	A17(H8)	C16(H2')	3.60	2.97	2.99		0.20
	A17(H8)	C16(H5)	5.61	4.59	5.66		0.34
	A17(H8)	C16(H6)	4.51	3.73	4.49		0.25
	A17(H8)	T18(CH3)	3.99	3.29	3.56		0.18
 	A17(H8)	T18(H6)	5.50	4.50	4.74		0.22
	t18(h6)	a17(h1')	3.70	3.06	3.31		0.17
	t18(h6)	a17(h2'')	2.60	2.15	2.28		0.09
 	t18(h6)	a17(h3')	4.95	4.05	4.86		0.11
	a19(h1')	t20(ch3)	4.51	3.73	4.48		0.10
	a19(h1')	t20(h1')	5.26	4.35	5.03		0.05
	a19(h1')	t20(h2')	5.02	4.15	4.98		0.18
	a19(h8)	t18(h1')	4.40	3.60	3.91		0.36
	a19(h8)	t18(h2')	2.97	2.43	2.52		0.25
	a19(h8)	t18(h2'')	2.53	2.07	2.15		0.15
	a19(h8)	t18(h6)	4.95	4.05	4.77		0.20
	a19(h8)	t20(ch3)	3.86	3.19	3.63		0.11
 	a19(h8)	t20(h6)	5.26	4.35	5.10		0.10
	t20(h6)	a19(h1')	3.57	2.95	3.31		0.08
	t20(h6)	a19(h2')	3.82	3.16	3.61		0.05
	t20(h6)	a19(h2'')	2.53	2.07	2.36		0.07
 	t20(h6)	a19(h4')	6.05	4.95	5.91		0.10
	g21(h1')	g22(h3')	6.05	4.95	5.57		0.22
	g21(h8)	t20(h2')	3.54	2.93	3.04		0.15
	g21(h8)	t20(h2'')	2.53	2.07	2.09		0.06
	g21(h8)	t20(h3')	5.02	4.15	4.63		0.05
 	g21(h8)	t20(h6)	5.28	4.32	4.47		0.06
	g22(h1')	g21(h1')	5.50	4.50	5.30		0.17
	g22(h8)	g21(h1')	3.54	2.93	3.44		0.18
 	g22(h8)	g21(h4')	6.05	4.95	5.91		0.11


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          2H5*        C   1   6.386  15.258  -9.494
    2   2H5*    C   1          1H5*        C   1   6.931  16.741  -9.083
    3    H4*    C   1           H4*        C   1   7.473  15.889  -6.907
    4    H3*    C   1           H3*        C   1   7.446  13.491  -7.632
    5    H1*    C   1           H1*        C   1   4.366  14.761  -5.882
    6   1H4     C   1          1H4         C   1  -0.106  15.541 -10.661
    7   2H4     C   1          2H4         C   1  -0.910  15.800  -9.148
    8    H5     C   1           HC5        C   1   2.295  15.038 -10.729
    9    H6     C   1           HC6        C   1   4.250  14.710  -9.437
   10    H5T    C   1           HO5        C   1   8.474  15.590 -10.244
   11   2H2*    C   1          1H2*        C   1   5.125  12.756  -6.704
   12   1H2*    C   1          2H2*        C   1   5.171  13.302  -8.242
   13   1H5*    C   2          2H5*        C   2   5.292  14.540  -3.774
   14   2H5*    C   2          1H5*        C   2   6.325  13.911  -2.677
   15    H4*    C   2           H4*        C   2   4.453  14.010  -1.451
   16    H3*    C   2           H3*        C   2   5.072  11.576  -1.791
   17    H1*    C   2           H1*        C   2   1.543  12.621  -2.421
   18   1H4     C   2          1H4         C   2   0.753  12.365  -8.962
   19   2H4     C   2          2H4         C   2  -0.800  12.679  -8.261
   20    H5     C   2           HC5        C   2   2.743  12.150  -7.541
   21    H6     C   2           HC6        C   2   3.561  12.194  -5.321
   22   2H2*    C   2          1H2*        C   2   2.714  10.636  -2.355
   23   1H2*    C   2          2H2*        C   2   3.676  11.059  -3.604
   24   1H5*    A   3          2H5*        A   3   0.896  12.594  -0.101
   25   2H5*    A   3          1H5*        A   3   0.964  11.949   1.397
   26    H4*    A   3           H4*        A   3  -1.260  11.967   0.970
   27    H3*    A   3           H3*        A   3  -0.359   9.571   1.283
   28    H1*    A   3           H1*        A   3  -2.767  10.395  -1.427
   29    H8     A   3           HC8        A   3   0.684   9.907  -2.859
   30   1H6     A   3          1H6         A   3  -2.009   9.791  -8.356
   31   2H6     A   3          2H6         A   3  -0.499   9.671  -7.515
   32    H2     A   3           HC2        A   3  -5.095  10.442  -5.183
   33   2H2*    A   3          1H2*        A   3  -1.910   8.458  -0.495
   34   1H2*    A   3          2H2*        A   3  -0.377   8.831  -0.917
   35   1H5*    T   4          2H5*        T   4  -4.702  10.380   0.204
   36   2H5*    T   4          1H5*        T   4  -5.550   9.831   1.487
   37    H4*    T   4           H4*        T   4  -7.068   9.794  -0.208
   38    H3*    T   4           H3*        T   4  -6.613   7.451   0.805
   39   1H2*    T   4          2H2*        T   4  -5.426   6.476  -0.927
   40   2H2*    T   4          1H2*        T   4  -6.942   6.168  -1.448
   41    H1*    T   4           H1*        T   4  -6.961   8.004  -2.857
   42    H3     T   4           HN3        T   4  -4.255   7.246  -6.351
   43   1H5M    T   4          1H5A        T   4  -0.823   6.162  -3.538
   44   2H5M    T   4          2H5A        T   4  -0.842   7.588  -2.750
   45   3H5M    T   4          3H5A        T   4  -1.436   6.252  -2.031
   46    H6     T   4           HC6        T   4  -3.652   7.357  -1.722
   47   1H5*    A   5          2H5*        A   5  -9.667   7.955  -2.595
   48   2H5*    A   5          1H5*        A   5 -11.086   7.354  -2.056
   49    H4*    A   5           H4*        A   5 -11.178   7.052  -4.317
   50    H3*    A   5           H3*        A   5 -11.308   4.836  -2.947
   51    H1*    A   5           H1*        A   5  -9.372   5.177  -6.109
   52    H8     A   5           HC8        A   5  -7.037   5.008  -3.156
   53   1H6     A   5          1H6         A   5  -2.592   3.852  -7.204
   54   2H6     A   5          2H6         A   5  -2.958   4.064  -5.524
   55    H2     A   5           HC2        A   5  -6.483   4.365  -9.350
   56   2H2*    A   5          1H2*        A   5 -10.150   3.419  -4.823
   57   1H2*    A   5          2H2*        A   5  -9.287   3.881  -3.516
   58   1H5*    T   6          2H5*        T   6 -11.995   4.826  -7.525
   59   2H5*    T   6          1H5*        T   6 -13.447   4.119  -7.771
   60    H4*    T   6           H4*        T   6 -12.245   3.713  -9.687
   61    H3*    T   6           H3*        T   6 -13.058   1.569  -8.395
   62   1H2*    T   6          2H2*        T   6 -11.031   0.655  -7.815
   63   2H2*    T   6          1H2*        T   6 -11.064   0.147  -9.366
   64    H1*    T   6           H1*        T   6  -9.750   1.901 -10.097
   65    H3     T   6           HN3        T   6  -5.562   1.245  -8.646
   66   1H5M    T   6          1H5A        T   6  -7.183   0.803  -4.335
   67   2H5M    T   6          2H5A        T   6  -7.498   2.401  -4.328
   68   3H5M    T   6          3H5A        T   6  -8.724   1.330  -4.396
   69    H6     T   6           HC6        T   6  -9.684   1.850  -6.538
   70   1H5*    G   7          2H5*       +G   7 -11.121   1.276 -12.219
   71   2H5*    G   7          1H5*       +G   7 -11.842   0.473 -13.444
   72    H4*    G   7           H4*       +G   7  -9.522   0.229 -13.662
   73    H3*    G   7           H3*       +G   7 -11.041  -1.962 -13.615
   74    H1*    G   7           H1*       +G   7  -7.612  -1.557 -12.149
   75    H8     G   7           HC8       +G   7 -10.342  -2.141  -9.570
   76   1H2     G   7          1H2        +G   7  -2.911  -2.327  -9.055
   77   2H2     G   7          2H2        +G   7  -3.505  -1.870 -10.705
   78   2H2*    G   7          1H2*       +G   7  -8.870  -3.332 -12.912
   79   1H2*    G   7          2H2*       +G   7 -10.075  -3.048 -11.847
   80   1H5*    G   8          2H5*        G   8  -6.648  -2.041 -15.015
   81   2H5*    G   8          1H5*        G   8  -6.817  -2.434 -16.591
   82    H4*    G   8           H4*        G   8  -4.725  -3.156 -16.181
   83    H3*    G   8           H3*        G   8  -6.228  -5.127 -16.761
   84    H1*    G   8           H1*        G   8  -3.956  -5.372 -13.816
   85    H8     G   8           HC8        G   8  -7.514  -5.100 -12.766
   86    H1     G   8           HN1        G   8  -3.268  -5.495  -8.035
   87   1H2     G   8          1H2         G   8  -0.956  -5.362 -10.552
   88   2H2     G   8          2H2         G   8  -1.262  -5.472  -8.850
   89   2H2*    G   8          1H2*        G   8  -5.355  -6.801 -14.973
   90   1H2*    G   8          2H2*        G   8  -6.688  -5.931 -14.612
   91   1H5*    C   9          2H5*        C   9  -1.733  -5.920 -16.068
   92   2H5*    C   9          1H5*        C   9  -1.090  -7.029 -17.080
   93    H4*    C   9           H4*        C   9   0.012  -7.204 -15.030
   94    H3*    C   9           H3*        C   9  -1.116  -9.393 -16.038
   95    H1*    C   9           H1*        C   9  -0.917  -8.437 -12.419
   96   1H4     C   9          1H4         C   9  -7.225  -8.270 -10.514
   97   2H4     C   9          2H4         C   9  -6.247  -8.302  -9.085
   98    H5     C   9           HC5        C   9  -6.187  -8.300 -12.738
   99    H6     C   9           HC6        C   9  -4.143  -8.363 -13.929
  100   2H2*    C   9          1H2*        C   9  -1.154 -10.414 -13.585
  101   1H2*    C   9          2H2*        C   9  -2.528  -9.919 -14.314
  102   1H5*    C  10          2H5*        C  10   1.948  -9.858 -12.646
  103   2H5*    C  10          1H5*        C  10   2.899 -11.178 -12.777
  104    H4*    C  10           H4*        C  10   2.242 -10.929 -10.534
  105    H3*    C  10           H3*        C  10   1.419 -13.253 -11.844
  106    H1*    C  10           H1*        C  10   0.058 -11.093  -8.947
  107   1H4     C  10          1H4         C  10  -6.254 -11.388 -10.776
  108   2H4     C  10          2H4         C  10  -6.233 -11.322  -9.044
  109    H5     C  10           HC5        C  10  -4.156 -11.491 -12.046
  110    H6     C  10           HC6        C  10  -1.795 -11.545 -11.899
  111   2H2*    C  10          1H2*        C  10   0.624 -13.271  -9.135
  112   1H2*    C  10          2H2*        C  10  -0.379 -13.497 -10.402
  113   1H5*    C  11          2H5*        C  11   2.571 -13.087  -7.703
  114   2H5*    C  11          1H5*        C  11   3.627 -14.227  -7.201
  115    H4*    C  11           H4*        C  11   2.199 -13.847  -5.425
  116    H3*    C  11           H3*        C  11   2.342 -16.323  -6.290
  117    H1*    C  11           H1*        C  11  -0.799 -14.661  -5.152
  118   1H4     C  11          1H4         C  11  -4.712 -14.662 -10.456
  119   2H4     C  11          2H4         C  11  -5.715 -14.408  -9.067
  120    H5     C  11           HC5        C  11  -2.289 -14.965 -10.209
  121    H6     C  11           HC6        C  11  -0.490 -15.074  -8.675
  122    H3T    C  11           HO3        C  11   1.883 -16.843  -4.214
  123   2H2*    C  11          1H2*        C  11  -0.102 -16.843  -5.463
  124   1H2*    C  11          2H2*        C  11   0.192 -16.613  -7.052
  125   1H5*    G  12          2H5*        G  12 -14.021 -16.085  -3.513
  126   2H5*    G  12          1H5*        G  12 -14.873 -14.893  -2.793
  127    H4*    G  12           H4*        G  12 -12.878 -15.217  -1.602
  128    H3*    G  12           H3*        G  12 -13.562 -12.819  -2.141
  129    H1*    G  12           H1*        G  12 -10.058 -13.917  -2.769
  130    H8     G  12           HC8        G  12 -11.999 -13.883  -5.969
  131    H1     G  12           HN1        G  12  -5.671 -14.350  -6.531
  132   1H2     G  12          1H2         G  12  -5.700 -14.279  -3.112
  133   2H2     G  12          2H2         G  12  -4.763 -14.375  -4.565
  134    H5T    G  12           HO5        G  12 -14.859 -14.660  -5.029
  135   2H2*    G  12          1H2*        G  12 -11.215 -11.918  -2.815
  136   1H2*    G  12          2H2*        G  12 -12.211 -12.422  -4.008
  137   1H5*    G  13          2H5*        G  13  -9.519 -13.494   0.343
  138   2H5*    G  13          1H5*        G  13  -9.662 -12.430   1.573
  139    H4*    G  13           H4*        G  13  -7.387 -12.731   1.148
  140    H3*    G  13           H3*        G  13  -8.250 -10.308   1.307
  141    H1*    G  13           H1*        G  13  -5.885 -11.342  -1.370
  142    H8     G  13           HC8        G  13  -9.347 -11.011  -2.755
  143    H1     G  13           HN1        G  13  -4.634 -11.340  -7.027
  144   1H2     G  13          1H2         G  13  -2.614 -11.594  -4.280
  145   2H2     G  13          2H2         G  13  -2.734 -11.541  -6.006
  146   2H2*    G  13          1H2*        G  13  -6.714  -9.338  -0.563
  147   1H2*    G  13          2H2*        G  13  -8.255  -9.722  -0.941
  148   1H5*    G  14          2H5*        G  14  -3.842 -10.978   0.095
  149   2H5*    G  14          1H5*        G  14  -3.081 -10.427   1.431
  150    H4*    G  14           H4*        G  14  -1.486 -10.116  -0.118
  151    H3*    G  14           H3*        G  14  -2.318  -7.842   0.754
  152    H1*    G  14           H1*        G  14  -1.747  -8.416  -2.875
  153    H8     G  14           HC8        G  14  -5.403  -8.296  -2.101
  154    H1     G  14           HN1        G  14  -3.850  -8.360  -8.279
  155   1H2     G  14          1H2         G  14  -0.638  -8.581  -7.124
  156   2H2     G  14          2H2         G  14  -1.699  -8.501  -8.490
  157   2H2*    G  14          1H2*        G  14  -2.167  -6.585  -1.524
  158   1H2*    G  14          2H2*        G  14  -3.619  -7.160  -1.048
  159   1H5*    C  15          2H5*        C  15   1.564  -8.027  -1.927
  160   2H5*    C  15          1H5*        C  15   2.655  -6.981  -1.308
  161    H4*    C  15           H4*        C  15   3.019  -7.149  -3.614
  162    H3*    C  15           H3*        C  15   2.905  -4.793  -2.583
  163    H1*    C  15           H1*        C  15   1.147  -5.582  -5.764
  164   1H4     C  15          1H4         C  15  -5.291  -5.179  -4.403
  165   2H4     C  15          2H4         C  15  -5.127  -5.293  -6.124
  166    H5     C  15           HC5        C  15  -3.310  -5.213  -2.955
  167    H6     C  15           HC6        C  15  -0.948  -5.355  -2.892
  168   2H2*    C  15          1H2*        C  15   1.649  -3.665  -4.569
  169   1H2*    C  15          2H2*        C  15   0.781  -4.143  -3.270
  170   1H5*    C  16          2H5*        C  16   4.672  -5.241  -6.980
  171   2H5*    C  16          1H5*        C  16   5.951  -4.231  -7.080
  172    H4*    C  16           H4*        C  16   5.019  -4.404  -9.210
  173    H3*    C  16           H3*        C  16   5.466  -2.034  -8.317
  174    H1*    C  16           H1*        C  16   2.275  -2.858 -10.036
  175   1H4     C  16          1H4         C  16  -2.415  -2.436  -5.423
  176   2H4     C  16          2H4         C  16  -3.204  -2.537  -6.962
  177    H5     C  16           HC5        C  16   0.034  -2.485  -5.268
  178    H6     C  16           HC6        C  16   2.056  -2.631  -6.488
  179   2H2*    C  16          1H2*        C  16   3.334  -0.928  -9.324
  180   1H2*    C  16          2H2*        C  16   3.304  -1.388  -7.758
  181   1H5*    A  17          2H5*        A  17   3.219  -2.488 -12.270
  182   2H5*    A  17          1H5*        A  17   4.143  -1.762 -13.404
  183    H4*    A  17           H4*        A  17   2.023  -1.550 -14.212
  184    H3*    A  17           H3*        A  17   3.196   0.735 -13.733
  185    H1*    A  17           H1*        A  17  -0.394   0.068 -12.991
  186    H8     A  17           HC8        A  17   1.586   0.009  -9.787
  187   1H6     A  17          1H6         A  17  -3.731   0.959  -6.908
  188   2H6     A  17          2H6         A  17  -2.031   0.708  -6.695
  189    H2     A  17           HC2        A  17  -4.413   0.861 -11.327
  190   2H2*    A  17          1H2*        A  17   0.935   1.950 -13.187
  191   1H2*    A  17          2H2*        A  17   1.918   1.489 -11.967
  192   1H5*    T  18          2H5*        T  18  -0.991   0.743 -15.658
  193   2H5*    T  18          1H5*        T  18  -0.872   1.573 -17.059
  194    H4*    T  18           H4*        T  18  -3.023   1.922 -16.327
  195    H3*    T  18           H3*        T  18  -1.562   4.095 -16.620
  196   1H2*    T  18          2H2*        T  18  -1.510   4.840 -14.448
  197   2H2*    T  18          1H2*        T  18  -3.008   5.373 -14.822
  198    H1*    T  18           H1*        T  18  -4.031   3.532 -13.873
  199    H3     T  18           HN3        T  18  -3.654   3.913  -9.424
  200   1H5M    T  18          1H5A        T  18   1.248   3.790 -11.432
  201   2H5M    T  18          2H5A        T  18   0.940   4.238  -9.896
  202   3H5M    T  18          3H5A        T  18   0.969   2.658 -10.294
  203    H6     T  18           HC6        T  18  -0.601   3.442 -12.925
  204   1H5*    A  19          2H5*        A  19  -6.189   4.448 -15.676
  205   2H5*    A  19          1H5*        A  19  -6.730   5.414 -16.876
  206    H4*    A  19           H4*        A  19  -8.087   5.853 -15.068
  207    H3*    A  19           H3*        A  19  -6.869   7.914 -16.068
  208    H1*    A  19           H1*        A  19  -7.212   7.386 -12.402
  209    H8     A  19           HC8        A  19  -3.662   6.742 -13.495
  210   1H6     A  19          1H6         A  19  -2.201   6.842  -7.551
  211   2H6     A  19          2H6         A  19  -1.583   6.662  -9.159
  212    H2     A  19           HC2        A  19  -6.603   7.478  -8.026
  213   2H2*    A  19          1H2*        A  19  -6.605   9.144 -13.777
  214   1H2*    A  19          2H2*        A  19  -5.327   8.335 -14.393
  215   1H5*    T  20          2H5*        T  20  -9.901   8.285 -12.593
  216   2H5*    T  20          1H5*        T  20 -11.000   9.397 -13.067
  217    H4*    T  20           H4*        T  20 -10.995   9.422 -10.752
  218    H3*    T  20           H3*        T  20 -10.574  11.707 -11.941
  219   1H2*    T  20          2H2*        T  20  -8.364  12.061 -11.381
  220   2H2*    T  20          1H2*        T  20  -9.053  12.615 -10.009
  221    H1*    T  20           H1*        T  20  -8.732  10.614  -8.894
  222    H3     T  20           HN3        T  20  -4.363  10.209  -7.982
  223   1H5M    T  20          1H5A        T  20  -4.831  10.764 -13.221
  224   2H5M    T  20          2H5A        T  20  -3.396  10.816 -12.451
  225   3H5M    T  20          3H5A        T  20  -4.085   9.379 -12.796
  226    H6     T  20           HC6        T  20  -6.856  10.521 -11.917
  227   1H5*    G  21          2H5*        G  21 -10.625  11.385  -7.344
  228   2H5*    G  21          1H5*        G  21 -11.916  12.298  -6.935
  229    H4*    G  21           H4*        G  21 -10.612  12.399  -5.080
  230    H3*    G  21           H3*        G  21 -10.980  14.715  -6.146
  231    H1*    G  21           H1*        G  21  -7.634  13.667  -4.912
  232    H8     G  21           HC8        G  21  -7.752  13.544  -8.649
  233    H1     G  21           HN1        G  21  -1.974  13.080  -6.010
  234   1H2     G  21          1H2         G  21  -3.677  13.297  -3.052
  235   2H2     G  21          2H2         G  21  -2.149  13.143  -3.853
  236   2H2*    G  21          1H2*        G  21  -8.600  15.644  -5.628
  237   1H2*    G  21          2H2*        G  21  -8.900  15.057  -7.121
  238   1H5*    G  22          2H5*        G  22  -8.081  14.395  -2.550
  239   2H5*    G  22          1H5*        G  22  -8.904  15.220  -1.406
  240    H4*    G  22           H4*        G  22  -6.762  15.467  -0.724
  241    H3*    G  22           H3*        G  22  -7.819  17.731  -1.355
  242    H1*    G  22           H1*        G  22  -4.359  16.859  -2.398
  243    H8     G  22           HC8        G  22  -6.676  16.950  -5.318
  244    H1     G  22           HN1        G  22  -0.554  15.817  -6.663
  245   1H2     G  22          1H2         G  22  -0.148  15.863  -3.268
  246   2H2     G  22          2H2         G  22   0.585  15.679  -4.826
  247    H3T    G  22           HO3        G  22  -6.250  18.630  -0.116
  248   2H2*    G  22          1H2*        G  22  -5.663  18.770  -2.388
  249   1H2*    G  22          2H2*        G  22  -6.775  18.121  -3.392
  250    H17  PBO  23           H17      POB  23  -2.841  -2.474   2.651
  251    H18  PBO  23           H18      POB  23  -5.348  -1.803  -0.536
  252    H15  PBO  23           H15      POB  23  -1.255  -2.835  -1.346
  253    H16  PBO  23           H16      POB  23  -0.899  -2.951   1.157
  254   1H12  PBO  23          1H12      POB  23  -5.199  -0.943  -2.738
  255   2H12  PBO  23          2H12      POB  23  -5.600  -2.679  -2.775
  256   1H11  PBO  23          1H11      POB  23  -4.323  -2.669  -5.086
  257   2H11  PBO  23          2H11      POB  23  -4.575  -0.900  -5.026
  258   1H10  PBO  23          1H10      POB  23  -6.761  -1.126  -5.644
  259   2H10  PBO  23          2H10      POB  23  -7.048  -2.371  -4.395