|
IDN
|
Description
|
| 1 |
residue name (4 characters) |
| 2 |
atom name (4 characters, first part is
scattering factor name) |
| 3 |
relative back chain bond |
| 4 |
relative furthest forward chain bond |
| 5 |
group KEY (1=start group; 0=same group as
back chain group; |
| |
-1=no group; -9=dummy atom) |
| 6 |
rotational angle energy value |
| 7 |
number of rotational barriers |
| 8 |
angle of minimum energy |
| 9 |
backward bond length |
| 10 |
backward bond angle |
| 11 |
backward dihedral angle |
| 12 |
energy associated with rotation about
bond |
| 13 |
energy associated with bond angle
distortion |
| 14 |
energy associated with dihedral
distortion |
| 15 |
energy associated with second dihedral
distortion |
| 16 |
value of second dihedral angle |
| 17 |
Lennard-Jones coefficient A |
| 18 |
Lennard-Jones coefficient B |
| 19 |
Lennard-Jones coefficient C |
| 20 |
special position KEY (-3=water oxygen; -2= -
charged atom; +2=+charged atom; +1=other polar
group; 0=non-polar atom) |
