A.12. 13 dict(D) Macromolecular Residue Information

Packet Size - Variable

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