1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
|
&CNSTPH
CHRGDAT=-0.3479,0.2747,-0.24,0.1426,-0.0094,0.0362,0.0362,0.0187,0.0103,0.0103,
-0.0479,0.0621,0.0621,-0.0143,0.1135,0.1135,-0.3854,0.34,0.34,0.34,0.7341,
-0.5894,-0.3479,0.2747,-0.24,0.1426,-0.10961,0.034,0.034,0.06612,0.01041,
0.01041,-0.03768,0.01155,0.01155,0.32604,-0.03358,-0.03358,-1.03581,0.0,
0.38604,0.38604,0.7341,-0.5894,-0.4157,0.2719,0.0145,0.0779,-0.0398,-0.0173,
-0.0173,0.0136,-0.0425,-0.0425,0.8054,-0.8188,-0.8188,0.0,0.5973,-0.5679,0.0,
0.0,0.0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,-0.0174,0.043,0.043,
0.6801,-0.5838,-0.6511,0.4641,0.5973,-0.5679,0.0,0.0,0.0,-0.4157,0.2719,0.0145,
0.0779,-0.0071,0.0256,0.0256,-0.0174,0.043,0.043,0.6801,-0.5838,-0.6511,0.0,
0.5973,-0.5679,0.4641,0.0,0.0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,
0.0256,-0.0174,0.043,0.043,0.6801,-0.6511,-0.5838,0.0,0.5973,-0.5679,0.0,
0.4641,0.0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,-0.0174,0.043,
0.043,0.6801,-0.6511,-0.5838,0.0,0.5973,-0.5679,0.0,0.0,0.4641,
PROTCNT=3,2,0,1,1,1,1,
RESNAME='System: KAAE','Residue: LYS 2','Residue: GL4 5',
RESSTATE=0,0,
STATEINF(0)%FIRST_ATOM=7, STATEINF(0)%FIRST_CHARGE=0,
STATEINF(0)%FIRST_STATE=0, STATEINF(0)%NUM_ATOMS=22, STATEINF(0)%NUM_STATES=2,
STATEINF(1)%FIRST_ATOM=49, STATEINF(1)%FIRST_CHARGE=44,
STATEINF(1)%FIRST_STATE=2, STATEINF(1)%NUM_ATOMS=19, STATEINF(1)%NUM_STATES=5,
STATENE=-0.946106,0.000000,0.000000,14.454209,14.454209,14.454209,14.454209,
TRESCNT=2,
/
|
