Table II.

2OVG lattice: MM-PBSA energies of crystal packing interfaces^a

Interfaceb	ΔEvdwc	ΔEele	ΔEele + ΔGPB	ΔGtot
1	−79.99 ± 5.31d	224.47 ± 19.94	43.08 ± 7.56	−49.56 ± 2.76
	−77.03 ± 0.07	79.47 ± 18.24	37.14 ± 1.91	−52.13 ± 1.79
2	−10.35 ± 1.79	346.29 ± 8.50	11.37 ± 2.05	−0.73 ± 0.57
	−14.26 ± 1.51	244.82 ± 7.04	12.43 ± 1.45	−3.96 ± 0.40
3e	−26.12 ± 2.04	119.31 ±11.94	18.25 ± 1.33	−12.06 ± 1.82
	−31.71 ± 0.66	46.24 ± 8.10	19.66 ± 1.41	−17.12 ± 1.11
4	−28.48 ± 1.18	261.88 ± 7.93	22.37 ± 1.83	−11.30 ± 0.96
	−27.62 ± 1.82	149.00 ± 5.87	20.21 ± 1.82	−12.59 ± 0.94
5	−12.17 ± 1.12	267.78 ±11.33	13.35 ± 1.14	−1.78 ± 0.89
	−5.55 ± 0.61	134.99 ± 1.85	5.79 ± 0.55	−1.45 ± 0.22
6	−9.16 ± 1.41	92.96 ±16.55	4.47 ± 1.18	−6.90 ± 2.14
	−6.92 ± 1.78	63.46 ±17.88	5.55 ± 1.43	−3.43 ± 0.87

^aFor each packing interface, MM-PBSA energies (kcal/mol) are presented for the WT (rows with normal font) and mutant (rows with italicized font) crystal simulations.

^bThe source and target chains for each interface are the following: 1: A(x,y,z), A(-x,-x+y,-z-1/3); 2: A(x,y,z), A(-x,-x+y,-z+2/3); 3: A(x,y,z), A(-y+1,x-y+1,z-1/3); 4: A(x,y,z), A(x-y,-y+1,-z+1/3); 5: A(x,y,z), A(y-1,x,-z); 6: A(x,y,z), A(y,x,-z). For the heterotypic interfaces (3, 4, and 5), each energy term are averaged over six unique copies formed by the simulated unit cell. Energy terms for the homotypic interfaces (1, 2, and 6) are averaged over three unique copies.

^cThe energy term designations follow as in Table I.

^dStandard errors are computed as in Table I.

^eInterface 3 contains the Q27P mutation site and is denoted by bold and underlined font.