Table 5. Interface coordination number^a of CypA residues with G3P4@PEPT along prolyl cis/trans isomerization.

CypA Residues	trans0	cis0	trans180	cis180	TS1	TS2	TS3	TS4
Total	14.22±0.02	18.99±0.03	28.94±0.09	39.7±0.3	18.7±0.2	44.01±0.07	40.23±0.04	38.96±0.06
Q63	0.428±0.008	4.25±0.02	3.06±0.01	2.96±0.04	0.31±0.01	3.94±0.01	3.276±0.008	3.30±0.01
A101	0.107±0.002	3.83±0.02	2.73±0.02	3.35±0.04	0.189±0.008	4.94±0.01	3.829±0.007	4.47±0.01
H126	0.313±0.007	1.586±0.008	5.23±0.02	6.02±0.05	1.08±0.03	6.57±0.02	6.76±0.01	7.68±0.02
F113	0.470±0.008	1.97±0.01	6.77±0.04	11.4±0.1	0.66±0.03	12.79±0.04	11.77±0.02	2.95±0.01
M61	1.31±0.02	1.058±0.009	3.06±0.02	3.19±0.03	0.69±0.01	3.58±0.02	3.210±0.008	10.89±0.03
F60	3.84±0.04	0.410±0.004	1.35±0.03	5.49±0.04	4.4±0.1	4.98±0.02	4.17±0.02	1.38±0.02
L122	0.68±0.01	0.61±0.01	4.08±0.02	4.87±0.03	2.68±0.05	4.53±0.02	4.68±0.01	4.71±0.01
I57	3.19±0.03	0.412±0.006	0.883±0.008	0.597±0.006	1.21±0.03	0.577±0.002	0.542±0.001	0.611±0.002
H54	0.146±0.002	2.14±0.01	0.447±0.002	0.275±0.002	0.0589±0.0009	0.418±0.001	0.3447±0.0007	0.384±0.001
A103	0.111±0.002	2.34±0.01	0.504±0.005	0.463±0.005	0.150±0.004	0.612±0.002	0.631±0.001	1.49±0.01
W121	3.62±0.05	0.385±0.003	0.830±0.004	1.150±0.007	7.3±0.1	1.048±0.007	0.997±0.003	1.091±0.004

^aInterface coordination number (IC) is defined as , where IC is the index of G3P4@PEPT carbon atoms and j runs over the carbon atoms of CypA hydrophobic residues within 4Å of G3P4@PEPT.