Table II.

OptGraft-Generated Mutations (Step 1) for Constructing the Copper Binding Site in Thioredoxin

	Geometry score		Mutations			Distancea (Å)
1	16.1	16V→H	23I→C	25V→H	56A→M	3.91
2	20.1	16V→H	23I→C	25V→M	56A→H	3.91
3	30.1	16V→H	19A→M	23I→C	25V→H	3.80
4	34.0	7L→C	12F→H	16V→M	58L→H	4.02
5	35.8	7L→H	25V→H	56A→C	58L→M	3.73
6	36.4	7L→H	16V→H	56A→C	58L→M	3.71
7	38.1	5I→C	7L→H	15D→H	56A→M	4.05
8	38.5	7L→M	25V→H	56A→C	58L→H	3.64
9	39.3	4I→H	46A→M	55V→C	57K→H	3.62
10	41.7	16V→H	19A→M	23I→C	56A→H	3.89
11	42.7	4I→H	42L→M	46A→H	55V→C	3.59
12	43.2	16V→H	23I→C	54T→M	56A→H	3.71
13	43.8	4I→H	42L→M	55V→C	57K→H	3.66
14	44.1	5I→M	7L→H	16V→H	56A→C	3.73
15	44.2	4I→M	42L→H	46A→H	55V→C	3.59
16	44.4	16V→H	25V→H	56A→C	58L→M	3.85
17	44.9	4I→M	26D→H	42L→H	55V→C	3.58
18	44.9	45I→H	49Y→M	53L→C	55V→H	3.53
19	45.3	7L→H	16V→M	25V→H	56A→C	4.12
20	45.6	7L→H	16V→H	25V→M	56A→C	4.12
21	46.1	7L→M	16V→H	25V→H	56A→C	4.12
22	46.1	7L→H	16V→H	25V→C	56A→M	4.12
23	46.4	7L→H	12F→C	16V→H	58L→M	3.81
24	46.6	5I→C	7L→H	16V→H	56A→M	3.99
25	47.4	26D→H	42L→H	55V→C	57K→M	3.58
26	48.1	5I→M	7L→H	25V→H	56A→C	3.92
27	48.6	5I→M	23I→H	54T→C	56A→H	3.67
28	48.7	7L→H	25V→M	56A→C	58L→H	3.76
29	48.8	16V→C	19A→M	23I→H	25V→H	3.81
30	49.0	16V→C	19A→H	23I→H	56A→M	3.61

^aDistance between the copper and the nearest Cα atom in the protein backbone. The vdw radii for copper and carbon are 1.15 and 1.55 Å, respectively.