Table II.

Conformer Distributions Around t1 in Molecular Dynamics Simulations (Each of 4 ns) of Spin-Labeled Phosphorothioate-Modified d(CTACTGCTTTAG).d(CTAAAGCAGTAG) Duplexes

		t1 Distribution (%)				t1 Distribution (%)
Simulation No.a	Label 1	+60	180	−60	Label 2	+60	180	−60
1	7-SP	17.3	77.1	5.6	19-SP	54.4	43.8	1.7
2	7-RP	32.5	36.6	30.9	19-RP	20.3	36.5	43.3
3	7-SP	46.5	52.6	0.9	19-RP	0.0	37.8	62.2
4	7-RP	39.1	17.2	43.7	19-SP	50.2	49.6	0.2
5b	7-SP	55.2	40.0	4.8	19-SP	45.4	52.5	2.1
6b	7-RP	26.9	27.7	45.4	19-RP	0.7	21.8	77.5
7b	7-SP	62.1	37.2	0.7	19-RP	0.0	66.4	33.6
8b	7-RP	26.3	18.6	55.1	19-SP	57.8	41.8	0.4
9	5-SP	68.1	28.8	3.1	17-SP	58.4	40.3	1.3
10	5-RP	0.0	17.3	82.7	17-RP	15.8	18.9	65.3
11	5-SP	53.2	46.7	0.1	17-RP	2.5	18.0	79.6
12	5-RP	0.2	33.4	66.4	17-SP	15.0	83.6	1.5
13	2-SP	64.3	33.8	2.0	14-SP	25.4	72.6	2.1
14	2-RP	0.1	13.9	86.0	14-RP	0.0	55.3	44.7
15	2-SP	31.7	27.8	40.5	14-RP	4.7	30.7	64.6
16	2-RP	0.2	38.6	61.1	14-SP	38.9	60.7	0.4

^aSimulation nos. 1–4 and nos. 9–16 had a starting geometry based on 1CS2 (model 1) with both labels having t1 = t2 = t3 = 180°(for definitions of t1, t2, and t3, see Figure 2).

^bSimulation nos. 5–8 had a starting geometry based on 1CS2 (model 1) and labels with t1 = 60°(S_P) or − 60°(R_P), t2 = 180°, and t3 = 0°.