F001: His148 -NH to Thr203 =O

Probability density function

Hydrogen bonding

The following table presents the probability of the hydrogen bonding (within 2.5 Å).

System	H bond
Reduced	0.865
Oxidized	0.997
Cu(I)	0.063

Quantitative

Reduced roGFP2

Distance (Å)	Density
1.49	\(2.687 \times 10^{-10}\)
1.96	\(2.045 \times 10^{+00}\)
3.79	\(3.777 \times 10^{-03}\)
3.82	\(4.024 \times 10^{-03}\)
4.01	\(9.136 \times 10^{-04}\)
4.09	\(1.120 \times 10^{-03}\)
4.23	\(2.843 \times 10^{-04}\)
4.28	\(3.749 \times 10^{-04}\)
4.44	\(1.677 \times 10^{-08}\)
4.53	\(1.313 \times 10^{-04}\)
4.63	\(1.069 \times 10^{-09}\)
4.88	\(4.034 \times 10^{-70}\)
5.12	\(9.748 \times 10^{-12}\)
5.23	\(1.299 \times 10^{-04}\)
5.34	\(1.111 \times 10^{-10}\)

Oxidized roGFP2

Distance (Å)	Density
1.11	\(0.000 \times 10^{+00}\)
1.55	\(5.741 \times 10^{-07}\)
1.90	\(3.312 \times 10^{+00}\)
3.16	\(2.176 \times 10^{-04}\)
3.23	\(1.120 \times 10^{-16}\)
3.35	\(2.510 \times 10^{-26}\)
3.44	\(2.350 \times 10^{-04}\)
3.67	\(8.714 \times 10^{-182}\)

roGFP2 and Cu(I)

Distance (Å)	Density
1.50	\(5.409 \times 10^{-14}\)
2.95	\(1.246 \times 10^{+00}\)
4.93	\(4.549 \times 10^{-04}\)
5.04	\(7.231 \times 10^{-04}\)
5.12	\(2.563 \times 10^{-04}\)
5.17	\(4.277 \times 10^{-04}\)
5.31	\(1.166 \times 10^{-05}\)
5.37	\(1.074 \times 10^{-04}\)
5.53	\(1.709 \times 10^{-12}\)

Potential of mean force

Quantitative

Reduced roGFP2

Distance (Å)	PMF [kcal/mol]
1.96	-0.001
3.79	3.752
3.82	3.714
4.01	4.598
4.09	4.477
4.23	5.294
4.28	5.129
4.44	11.100
4.53	5.755
4.88	95.684
5.23	5.761
6.00	432.989
6.02	69.062

Oxidized roGFP2

Distance (Å)	PMF [kcal/mol]
1.08	69.239
1.31	324.467
1.65	2.198
1.80	0.080
1.87	-0.115
2.94	4.716
3.05	5.352
3.27	51.305
3.43	5.451
3.69	292.108
3.95	69.239

roGFP2 and Cu(I)

Distance (Å)	PMF [kcal/mol]
2.95	-2.017
4.93	2.702
5.04	2.425
5.12	3.044
5.17	2.738
5.31	4.886
5.37	3.562
6.31	426.545
6.33	66.750
9.99	66.750

Visualization