Table 3.

Changes in GDT-HA from the experimental structure relative to the GDT-HA values of the initial models during MD simulations as in Table 2. Improved cases with positive ΔGDT-HA values are highlighted in bold.

Target	NO RESTRAINTS		WITH RESTRAINTS
	24 ns		24 ns		8 × 3 ns		200 ns
	Final	Best	Final	Best	Final	Best	Final	Best
TR592	−10.5	6.2	4.5	8.3	4.1	6.4	5.7	9.1
TR453	−5.5	4.0	−4.0	5.8	1.7	4.0	0.9	5.8
TR432	−22.7	1.4	−2.5	5.0	3.9	4.8	2.5	6.4
TR462a	−6.0	1.3	−1.3	5.7	−0.3	7.3	−1.0	7.3
TR594	−23.8	−4.5	−0.7	3.8	0.9	2.1	−0.7	4.1
TR614	−16.2	−1.1	0.0	4.6	0.4	2.8	−1.4	6.3
TR435	−6.2	0.2	−4.9	0.2	−1.6	1.3	−3.5	1.8
TR530	−1.6	2.8	−0.9	3.1	1.3	4.4	−2.8	3.1
TR488	−1.3	6.6	2.4	6.6	5.0	5.8	5.3	7.1
TR469	−16.7	−4.8	−2.4	2.0	−1.6	2.8	−5.6	3.2
TR462b	1.5	8.5	−1.1	2.2	0.7	4.0	−1.5	2.6
TR389	−18.9	−7.3	−6.9	−1.9	−5.8	−0.6	−7.3	−1.9
TR464	−4.7	3.3	0.0	5.4	−0.4	3.6	1.5	6.2
TR569	−7.0	3.2	0.0	6.0	1.3	5.7	−0.6	7.6
TR454	−11.6	1.3	−1.3	2.3	1.3	3.0	0.3	4.0
TR567	−3.0	1.6	−0.4	4.8	2.5	4.2	2.8	5.3
TR574	−7.9	−2.5	1.7	4.2	3.2	3.7	0.7	6.4
TR557	1.0	7.2	2.2	7.4	3.8	6.6	5.2	9.0
TR429a	0.4	10.5	2.8	12.1	5.6	11.7	8.9	14.5
TR517	−1.6	2.4	−1.9	3.0	2.0	3.6	−2.4	3.0
TR606	−7.9	−2.2	1.8	4.7	−0.4	3.5	−1.4	5.7
TR429b	2.6	7.9	−0.7	2.6	0.0	4.6	−1.0	4.3
TR624	6.9	11.2	4.4	6.2	0.4	4.0	2.2	6.2
TR568	−8.0	3.9	1.0	3.9	0.3	3.4	0.3	4.6
TR622	−14.1	0.0	2.7	6.0	4.8	6.0	2.5	7.4
TR576	−11.6	−4.2	−1.1	2.0	−0.7	0.5	−1.3	2.9
Avg.	−7.5	2.2	−0.3	4.5	1.2	4.2	0.3	5.5
#better	5	18	9	25	18	25	13	25