TABLE 1.

Selected structural parameters of the PaBph-BV chromophore and its vicinity

Bond lengths are given in Å and angles in degrees. Coordinates are defined according to Fig. 1. The abbreviations used are as follows: avg., average; max., maximum; min., minimum.

	X-ray	QM96/MM snapshots					QM81/MM snapshots
		QM/MMmin	Avg.	Max.	Min.	S.D.	Avg.	S.D.
A-B methine bridge
C(4)–C(5)	1.528	1.371	1.371	1.374	1.367	0.002	1.370	0.002
C(5)–C(6)	1.536	1.432	1.433	1.439	1.427	0.003	1.433	0.001
C(4)–C(5)–C(6)	116.4	127.3	127.2	128.7	125.4	0.7	127.5	0.75
N(A)–C(4)–C(5)–C(6)	17.0	8.0	8.5	11.4	6.0	1.3	8.0	1.1
C(4)–C(5)–C(6)–N(B)	5.7	14.5	16.5	20.6	9.4	1.8	15.5	1.7
B-C methine bridge
C(9)–C(10)	1.398	1.400	1.400	1.407	1.392	0.003	1.400	0.003
C(10)–C(11)	1.393	1.398	1.396	1.400	1.387	0.003	1.393	0.003
C(9)–C(10)–C(11)	118.31	130.9	129.9	131.5	128.6	0.7	128.8	0.55
N(B)–C(9)–C(10)–C(11)	−0.6	−6.7	−6.1	−3.6	−8.8	1.1	−6.9	1.23
C(9)–C(10)–C(11)–N(C)	−8.2	−5.3	−4.9	−2.9	−7.0	0.8	−5.3	0.71
C-D methine bridge
C(14)–C(15)	1.535	1.434	1.434	1.439	1.427	0.002	1.430	0.003
C(15)–C(16)	1.535	1.372	1.369	1.373	1.365	0.002	1.371	0.002
C(14)–C(15)–C(16)	119.1	128.6	127.3	128.9	125.4	0.9	126.9	0.89
N(C)–C(14)–C(15)–C(16)	−150.3	−155.4	−152.7	−148.2	−158.8	2.2	−155.6	1.55
C(14)–C(15)–C(16)–N(D)	−150.7	−160.0	−159.8	−155.4	−163.2	1.6	−157.9	1.53
BV- H2O
N(A)···OH2		2.952	2.899	3.074	2.813	0.061	2.806	0.020
N(C)···OH2		2.900	2.863	3.056	2.807	0.042	2.799	0.022
BV-protein matrix
N(B)–O(Asp-194)	3.054	2.858	2.940	3.155	2.819	0.074	2.911	0.17
N(D)–OD(Asp-194)	3.00	2.831	2.873	3.077	2.774	0.068	2.635	0.03
O(D)···OG(Ser-459)	4.13	3.395	3.40	3.597	3.212	0.116	3.382	0.125
O(D)···NE(Gln-188)	3.40	3.329	3.253	3.776	2.860	0.301	3.372	0.318
O1(ppsC)···OH(Tyr-163)	2.91	2.666	2.666	2.789	2.596	0.035	2.664	0.033
O1(ppsC)···OH(Ser-275)	2.53	2.717	2.707	2.751	2.673	0.022	2.704	0.027
O1(ppsB)···(Arg-209)	2.61	2.691	2.696	2.755	2.657	0.020	2.692	0.019
O2(ppsB)··NE(Arg-209)	3.32	2.702	2.754	3.006	2.702	0.048	2.741	0.034