. Author manuscript; available in PMC: 2010 Nov 15.

Published in final edited form as: Proteins. 2009 Nov 15;77(3):732–735. doi: 10.1002/prot.22529

Table 1.

Summary of restraints and statistics of the final 20 structures of MYPT1(658–714).

RMSD from mean (Å)

Region	T659 - S668	R674 - T696	T702 – T709

Backbone	0.35 ± 0.09	0.86 ± 0.22	0.33 ± 0.10
All heavy atoms	1.64 ± 0.14	1.82 ± 0.22	1.30 ± 0.20

Unambiguous restraints

Intraresidue NOEs		235
Sequential NOEs		177
Medium-range NOEs (1 < \|i –j\| ≤ 4)		113
Long-range NOEs (\|i –j\| ≥ 5)		2
Hydrogen bond restraints		62
TALOS angle restraints		86
Total number of structural restraints		675

Experimental restraint violations

Distances with violations > 0.3 Å		0
Dihedral angles with violations > 5 Å		0

X-PLOR energy terms (kcal/mol)

E_overall		96.5985 ± 1.1496
E_bonds		4.4920 ± 0.1677
E_angles		69.2550 ± 0.6868
E_improper		2.2584 ± 0.9245
E_vdw		10.1468 ± 1.3369
E_noe		0.3381 ± 0.0741
E_cdih		10.1093 ± 0.1743