Table 20.1.3.2

Stocker, U.; Gunsteren, W. F. van

doi:10.1107/97809553602060000705

International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

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International Tables for Crystallography (2006). Vol. F. ch. 20.1, p. 485 | 1 | 2 |

Table 20.1.3.2

U. Stocker^a and W. F. van Gunsteren^a

^aLaboratory of Physical Chemistry, ETH-Zentrum, 8092 Zürich, Switzerland

Table 20.1.3.2 | top | pdf |
Occurrence of intermolecular hydrogen bonds (%) during the final 1.6 ns of the simulation

The criteria for a hydrogen bond to be present are: angle donor–hydrogen–acceptor $[\geq 135^{\circ}]$ , distance hydrogen–acceptor $[\leq 0.25]$ nm. Hydrogen bonds are shown if they are either present in the X-ray structure or if at least one of the four protein molecules in the unit cell shows the hydrogen bond of interest for at least 50% of the simulation time.

Hydrogen bond		X-ray structure	Molecular dynamics
Hydrogen bond		X-ray structure	Molecules 1–4	Molecules 2–3	Molecules 3–2	Molecules 4–1
6 Lys HZ3	51 Glu OE1	100	0	0	0	0
12 Thr HG1	18 Glu OE1	0	56	57	75	34
49 Gln H	8 Leu O	0	10	34	0	67
68 Hish HE2	32 Asp OD2	0	0	0	53 (3–1)	13 (4–2)
71 Leu H	58 Asp O	0	65	0	0	0