Packet Size - Variable
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) |