Table 2 Structure statistics from MD
| Â | Six-coordinate structures | Seven-coordinate structures | |||||
|---|---|---|---|---|---|---|---|
Potential energy terms (kcal/mol) | S1 | S2 | S3 | S4 | S5 | S6 | S7 |
Total | 1707.51 | 1638.72 | 1248.95 | 1709.06 | 1765.77 | 740.28 | 521.86 |
Constraint | 1066.73 | 1821.45 | 1089.46 | 1204.44 | 1163.43 | 486.12 | 496.99 |
Angle | 674.57 | 236.04 | 508.17 | 560.38 | 615.02 | 505.06 | 288.13 |
Dihedral | 252.06 | 160.98 | 181.92 | 187.70 | 199.90 | 164.5 | 155.52 |
van der Waals | -39.53 | -134.08 | -110.28 | -99.54 | -123.66 | -114.10 | -146.59 |
Bond | 260.69 | 126.79 | 194.54 | 282.12 | 297.20 | 181.70 | 184.45 |
Improper | 21.62 | 5.34 | 8.64 | 11.70 | 7.36 | 8.97 | 13.01 |
Electrostatic | -528.63 | -577.81 | -623.50 | -437.74 | -393.48 | -492.0 | -469.65 |
Agreement with NOE data (%) | 41 | 38 | 38 | 34 | 47 | 50 | 53 |