. Author manuscript; available in PMC: 2014 Feb 12.

Published in final edited form as: J Chem Theory Comput. 2012 Dec 22;9(2):1294–1303. doi: 10.1021/ct300962x

Table 5.

Change in RMSD (Å) and GDT-HA upon averaging over selected subsets (see text) with and without additional structure interpolation.

Target	200 ns					8 × 3 ns
	Corr. iRMSD vs. DFIRE	Subset Average		Structure Interpolation		Corr. iRMSD vs. DFIRE	Subset Average		Structure Interpolation
	Corr. iRMSD vs. DFIRE	Δ RMSD	Δ GDT -HA	Δ RMSD	Δ GDT- HA	Corr. iRMSD vs. DFIRE	Δ RMSD	Δ GDT- HA	Δ RMSD	Δ GDT -HA
TR592	0.01	*−0.14*	*6.2*	*−0.13*	*4.3*	0.14	*−0.12*	*3.1*	*−0.11*	*1.9*
TR453	0.14	0.09	*2.9*	0.04	*2.9*	0.20	0.03	*2.3*	0.00	*2.9*
TR432	−0.03	*−0.19*	*4.4*	*−0.19*	*3.7*	0.18	*−0.14*	*3.5*	*−0.12*	*3.7*
TR462a	0.49^*	0.20	*4.0*	0.13	*3.0*	0.68^*	0.08	*0.7*	0.03	*0.3*
TR594	−0.05	0.15	*2.0*	0.09	*1.3*	0.13	0.01	*0.7*	*−0.01*	*0.7*
TR614	0.45^*	0.24	*3.9*	0.08	*4.2*	0.54^*	0.33	−0.4	0.22	*0.7*
TR435	0.59^*	0.23	−1.8	0.14	−0.9	0.36	*−0.01*	−0.9	*−0.02*	−0.2
TR530	−0.07	*−0.16*	*0.9*	*−0.16*	*0.6*	0.11	*−0.17*	*2.2*	*−0.15*	*1.6*
TR488	0.04	*−0.12*	*5.0*	*−0.11*	*4.5*	−0.06	*−0.13*	*4.2*	*−0.12*	*4.5*
TR469	−0.16	*−0.02*	−0.8	*−0.03*	*0.0*	0.06	*−0.06*	−2.4	*−0.06*	−0.8
TR462b	−0.28	0.07	*0.7*	0.00	*2.6*	0.37	*−0.03*	*2.2*	*−0.06*	*3.3*
TR389	0.17	*−0.43*	−2.6	*−0.48*	−1.5	0.27	*−0.14*	−2.2	*−0.16*	−0.8
TR464	0.09	*−0.01*	*1.1*	*−0.01*	*0.7*	0.14	0.03	*0.4*	0.02	0.0
TR569	0.06	*−0.29*	*1.0*	*−0.27*	*1.0*	−0.19	*−0.07*	*0.3*	*−0.06*	*1.0*
TR454	0.23	*−0.09*	*1.7*	*−0.09*	*1.8*	0.14	*−0.08*	*1.3*	*−0.07*	*2.1*
TR567	0.23	*−0.06*	*3.3*	*−0.06*	*2.5*	−0.04	*−0.02*	*3.3*	*−0.02*	*2.6*
TR574	−0.01	0.24	*3.9*	0.10	*2.7*	0.12	*−0.04*	*1.5*	*−0.06*	*1.2*
TR557	0.12	*−0.56*	*4.2*	*−0.49*	*3.6*	0.33	*−0.18*	*3.8*	*−0.15*	*3.0*
TR429a	0.18	*−0.09*	*9.3*	*−0.10*	*8.5*	0.10	*−0.08*	*6.1*	*−0.08*	*6.9*
TR517	0.28	0.22	*1.3*	0.12	*1.4*	0.50^*	0.03	*2.4*	0.02	*2.0*
TR606	−0.19	*−1.04*	*2.6*	*−1.00*	*3.3*	0.32	*−0.01*	*0.2*	*−0.03*	*0.4*
TR429b	0.28	*−0.12*	*0.3*	*−0.13*	0.0	0.49^*	*−0.15*	*1.7*	*−0.13*	*1.3*
TR624	−0.09	*−0.33*	*4.0*	*−0.29*	*3.6*	−0.07	0.00	*0.4*	*−0.01*	0.0
TR568	−0.09	0.02	*3.1*	*−0.02*	*2.8*	0.48^*	0.18	*1.0*	0.14	*1.0*
TR622	0.84^*	0.14	*5.8*	0.07	*5.4*	0.26	0.17	*4.3*	0.12	*3.9*
TR576	0.31	0.31	*0.4*	0.21	*0.4*	0.52^*	0.68	−1.3	0.52	−0.9
Avg.	--	−0.07	2.6	−0.10	2.4	--	0.00	1.5	−0.01	1.6
Avg.^*	--	−0.12	2.5	−0.14	2.3	--	−0.05	1.7	−0.06	1.9
#better	--	15	23	16	23	--	16	21	18	20

Averages were calculated for all targets and for those where the correlation coefficient of iRMSD vs. DFIRE is larger than 0.4 (indicated by^*)