| |
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
|
- Energy terms derived from MD calculations for all the conformations tested for 1 + Ca, and the agreement with NOE data generated through comparisons of the proton-to-proton distances measured for the final structures and the NOE-distance intervals.
