1 |
|
begin Options |
2 |
< |
Name = "Amber" |
2 |
> |
Name "Amber" |
3 |
> |
vdW-14-scale 0.5 |
4 |
> |
electrostatic-14-scale 0.83333333333333333 |
5 |
|
end Options |
6 |
|
|
7 |
|
begin BaseAtomTypes |
8 |
|
//number name mass (amu) |
9 |
< |
CT 12.01 |
10 |
< |
C 12.01 |
11 |
< |
CA 12.01 |
12 |
< |
CM 12.01 |
13 |
< |
CC 12.01 |
14 |
< |
CV 12.01 |
13 |
< |
CW 12.01 |
14 |
< |
CR 12.01 |
15 |
< |
CB 12.01 |
16 |
< |
C* 12.01 |
17 |
< |
CN 12.01 |
18 |
< |
CK 12.01 |
19 |
< |
CQ 12.01 |
20 |
< |
N 14.01 |
21 |
< |
NA 14.01 |
22 |
< |
NB 14.01 |
23 |
< |
NC 14.01 |
24 |
< |
N* 14.01 |
25 |
< |
N2 14.01 |
26 |
< |
N3 14.01 |
27 |
< |
OW 16.0 |
28 |
< |
OH 16.0 |
29 |
< |
OS 16.0 |
30 |
< |
O 16.0 |
31 |
< |
O2 16.0 |
32 |
< |
S 32.06 |
33 |
< |
SH 32.06 |
34 |
< |
P 30.97 |
35 |
< |
H 1.008 |
36 |
< |
HW 1.008 |
37 |
< |
HO 1.008 |
38 |
< |
HS 1.008 |
39 |
< |
HA 1.008 |
40 |
< |
HC 1.008 |
41 |
< |
H1 1.008 |
42 |
< |
H2 1.008 |
43 |
< |
H3 1.008 |
44 |
< |
HP 1.008 |
45 |
< |
H4 1.008 |
46 |
< |
H5 1.008 |
9 |
> |
C 12.01 |
10 |
> |
N 14.01 |
11 |
> |
O 16.0 |
12 |
> |
S 32.06 |
13 |
> |
P 30.97 |
14 |
> |
H 1.008 |
15 |
|
Li+ 6.940 |
16 |
|
Na+ 22.990 |
17 |
|
K+ 39.100 |
26 |
|
|
27 |
|
begin AtomTypes |
28 |
|
//name baseatomtype |
29 |
+ |
CT C |
30 |
+ |
CA C |
31 |
+ |
CM C |
32 |
+ |
CC C |
33 |
+ |
CV C |
34 |
+ |
CW C |
35 |
+ |
CR C |
36 |
+ |
CB C |
37 |
+ |
C* C |
38 |
+ |
CN C |
39 |
+ |
CK C |
40 |
+ |
CQ C |
41 |
+ |
NA N |
42 |
+ |
NB N |
43 |
+ |
NC N |
44 |
+ |
N* N |
45 |
+ |
N2 N |
46 |
+ |
N3 N |
47 |
+ |
OW O |
48 |
+ |
OH O |
49 |
+ |
OS O |
50 |
+ |
O2 O |
51 |
+ |
SH S |
52 |
+ |
HW H |
53 |
+ |
HO H |
54 |
+ |
HS H |
55 |
+ |
HA H |
56 |
+ |
HC H |
57 |
+ |
H1 H |
58 |
+ |
H2 H |
59 |
+ |
H3 H |
60 |
+ |
HP H |
61 |
+ |
H4 H |
62 |
+ |
H5 H |
63 |
|
GLY-N N |
64 |
|
GLY-CA CT |
65 |
|
GLY-C C |
82 |
|
VAL-HA H1 |
83 |
|
VAL-CB CT |
84 |
|
VAL-HB HC |
85 |
< |
VAL-CG1 CT |
86 |
< |
VAL-HG1 HC |
85 |
< |
VAL-CG2 CT |
86 |
< |
VAL-HG2 HC |
85 |
> |
VAL-CG CT |
86 |
> |
VAL-HG HC |
87 |
|
LEU-N N |
88 |
|
LEU-CA CT |
89 |
|
LEU-C C |
94 |
|
LEU-HB HC |
95 |
|
LEU-CG CT |
96 |
|
LEU-HG HC |
97 |
< |
LEU-CD1 CT |
98 |
< |
LEU-HD1 HC |
99 |
< |
LEU-CD2 CT |
100 |
< |
LEU-HD2 HC |
97 |
> |
LEU-CD CT |
98 |
> |
LEU-HD HC |
99 |
|
ILE-N N |
100 |
|
ILE-CA CT |
101 |
|
ILE-C C |
192 |
|
TYR-HE HA |
193 |
|
TYR-CZ CA |
194 |
|
TYR-OH OH |
195 |
< |
TYR-HH HO |
195 |
> |
TYR-HO HO |
196 |
|
TRP-N N |
197 |
|
TRP-CA CT |
198 |
|
TRP-C C |
521 |
|
NGLU-HN H |
522 |
|
NGLU-O O |
523 |
|
NGLU-HA H1 |
524 |
< |
NCLN-N N3 |
525 |
< |
NCLN-CA CT |
526 |
< |
NCLN-C C |
527 |
< |
NCLN-HN H |
528 |
< |
NCLN-O O |
529 |
< |
NCLN-HA H1 |
524 |
> |
NGLN-N N3 |
525 |
> |
NGLN-CA CT |
526 |
> |
NGLN-C C |
527 |
> |
NGLN-HN H |
528 |
> |
NGLN-O O |
529 |
> |
NGLN-HA H1 |
530 |
> |
NGLN-CB CT |
531 |
> |
NGLN-HB HC |
532 |
> |
NGLN-CG CT |
533 |
> |
NGLN-HG HC |
534 |
> |
NGLN-CD C |
535 |
> |
NGLN-OE1 O |
536 |
> |
NGLN-NE2 N |
537 |
> |
NGLN-HE2 H |
538 |
|
NMET-N N3 |
539 |
|
NMET-CA CT |
540 |
|
NMET-C C |
622 |
|
CPRO-CA CT |
623 |
|
CPRO-C C |
624 |
|
CPRO-OXT O2 |
625 |
+ |
CPRO-O O |
626 |
|
CPRO-HA H1 |
627 |
+ |
CPRO-CB CT |
628 |
+ |
CPRO-HB HC |
629 |
+ |
CPRO-CG CT |
630 |
+ |
CPRO-HG HC |
631 |
+ |
CPRO-CD CT |
632 |
+ |
CPRO-HD H1 |
633 |
|
CPHE-N N |
634 |
|
CPHE-CA CT |
635 |
|
CPHE-C C |
1001 |
|
VAL-HA 0.0969 |
1002 |
|
VAL-CB 0.2985 |
1003 |
|
VAL-HB -0.0297 |
1004 |
< |
VAL-CG1 -0.3192 |
1005 |
< |
VAL-HG1 0.0791 |
993 |
< |
VAL-CG2 -0.3192 |
994 |
< |
VAL-HG2 0.0791 |
1004 |
> |
VAL-CG -0.3192 |
1005 |
> |
VAL-HG 0.0791 |
1006 |
|
LEU-N -0.4157 |
1007 |
|
LEU-CA -0.0518 |
1008 |
|
LEU-C 0.5973 |
1013 |
|
LEU-HB 0.0457 |
1014 |
|
LEU-CG 0.3531 |
1015 |
|
LEU-HG -0.0361 |
1016 |
< |
LEU-CD1 -0.4121 |
1017 |
< |
LEU-HD1 0.1000 |
1007 |
< |
LEU-CD2 -0.4121 |
1008 |
< |
LEU-HD2 0.1000 |
1016 |
> |
LEU-CD -0.4121 |
1017 |
> |
LEU-HD 0.1000 |
1018 |
|
ILE-N -0.4157 |
1019 |
|
ILE-CA -0.0597 |
1020 |
|
ILE-C 0.5973 |
1111 |
|
TYR-HE 0.1656 |
1112 |
|
TYR-CZ 0.3226 |
1113 |
|
TYR-OH -0.5579 |
1114 |
< |
TYR-HH 0.3992 |
1114 |
> |
TYR-HO 0.3992 |
1115 |
|
TRP-N -0.4157 |
1116 |
|
TRP-CA -0.0275 |
1117 |
|
TRP-C 0.5973 |
1440 |
|
NGLU-HN 0.2391 |
1441 |
|
NGLU-O -0.5889 |
1442 |
|
NGLU-HA 0.1202 |
1443 |
< |
NCLN-N 0.1493 |
1444 |
< |
NCLN-CA 0.0769 |
1445 |
< |
NCLN-C 0.6123 |
1446 |
< |
NCLN-HN 0.1996 |
1447 |
< |
NCLN-O -0.5713 |
1448 |
< |
NCLN-HA 0.1015 |
1443 |
> |
NGLN-N 0.1493 |
1444 |
> |
NGLN-CA 0.0769 |
1445 |
> |
NGLN-C 0.6123 |
1446 |
> |
NGLN-HN 0.1996 |
1447 |
> |
NGLN-O -0.5713 |
1448 |
> |
NGLN-HA 0.1015 |
1449 |
|
NMET-N 0.1592 |
1450 |
|
NMET-CA 0.0429 |
1451 |
|
NMET-C 0.6123 |
2565 |
|
|
2566 |
|
|
2567 |
|
begin InversionTypes |
2568 |
< |
CT N C O ImproperCosine 10.500000 2 180.000000 |
2569 |
< |
CM NA C O ImproperCosine 10.500000 2 180.000000 |
2570 |
< |
CB NA C O ImproperCosine 10.500000 2 180.000000 |
2571 |
< |
N* NA C O ImproperCosine 10.500000 2 180.000000 |
2572 |
< |
CT O2 C O2 ImproperCosine 10.500000 2 180.000000 |
2573 |
< |
CA CA CA CT ImproperCosine 1.100000 2 180.000000 |
2574 |
< |
CA CA CA OH ImproperCosine 1.100000 2 180.000000 |
2575 |
< |
CA CA CA HA ImproperCosine 1.100000 2 180.000000 |
2576 |
< |
CN CA CA HA ImproperCosine 1.100000 2 180.000000 |
2577 |
< |
NC CM CA N2 ImproperCosine 1.100000 2 180.000000 |
2578 |
< |
CA CB CA HA ImproperCosine 1.100000 2 180.000000 |
2579 |
< |
CB NC CA N2 ImproperCosine 1.100000 2 180.000000 |
2580 |
< |
NA NC CA N2 ImproperCosine 1.100000 2 180.000000 |
2581 |
< |
N2 N2 CA N2 ImproperCosine 10.500000 2 180.000000 |
2582 |
< |
CM CA CM HA ImproperCosine 1.100000 2 180.000000 |
2583 |
< |
C CM CM CT ImproperCosine 1.100000 2 180.000000 |
2584 |
< |
C CM CM HA ImproperCosine 1.100000 2 180.000000 |
2585 |
< |
N* CM CM H4 ImproperCosine 1.100000 2 180.000000 |
2586 |
< |
NA CV CC CT ImproperCosine 1.100000 2 180.000000 |
2587 |
< |
NA CW CC CT ImproperCosine 1.100000 2 180.000000 |
2588 |
< |
NB CW CC CT ImproperCosine 1.100000 2 180.000000 |
2589 |
< |
CC NB CV H4 ImproperCosine 1.100000 2 180.000000 |
2590 |
< |
CC NA CW H4 ImproperCosine 1.100000 2 180.000000 |
2591 |
< |
C* NA CW H4 ImproperCosine 1.100000 2 180.000000 |
2592 |
< |
NA NA CR H5 ImproperCosine 1.100000 2 180.000000 |
2593 |
< |
NB NA CR H5 ImproperCosine 1.100000 2 180.000000 |
2594 |
< |
NA NB CR H5 ImproperCosine 1.100000 2 180.000000 |
2595 |
< |
CW CB C* CT ImproperCosine 1.100000 2 180.000000 |
2596 |
< |
NB N* CK H5 ImproperCosine 1.100000 2 180.000000 |
2597 |
< |
NC NC CQ H5 ImproperCosine 1.100000 2 180.000000 |
2598 |
< |
C CT N CT ImproperCosine 1.000000 2 180.000000 |
2599 |
< |
C CT N H ImproperCosine 1.000000 2 180.000000 |
2600 |
< |
C H N H ImproperCosine 1.000000 2 180.000000 |
2601 |
< |
C C NA H ImproperCosine 1.000000 2 180.000000 |
2602 |
< |
C CA NA H ImproperCosine 1.000000 2 180.000000 |
2603 |
< |
CR CW NA H ImproperCosine 1.000000 2 180.000000 |
2604 |
< |
CC CR NA H ImproperCosine 1.000000 2 180.000000 |
2605 |
< |
CW CN NA H ImproperCosine 1.000000 2 180.000000 |
2606 |
< |
CM C N* CT ImproperCosine 1.000000 2 180.000000 |
2607 |
< |
CK CB N* CT ImproperCosine 1.000000 2 180.000000 |
2608 |
< |
CT CA N2 H ImproperCosine 1.000000 2 180.000000 |
2609 |
< |
CA H N2 H ImproperCosine 1.000000 2 180.000000 |
2568 |
> |
C CT N O AmberImproper 10.500000 |
2569 |
> |
C CM NA O AmberImproper 10.500000 |
2570 |
> |
C CB NA O AmberImproper 10.500000 |
2571 |
> |
C N* NA O AmberImproper 10.500000 |
2572 |
> |
C CT O2 O2 AmberImproper 10.500000 |
2573 |
> |
CA CA CA CT AmberImproper 1.100000 |
2574 |
> |
CA CA CA OH AmberImproper 1.100000 |
2575 |
> |
CA CA CA HA AmberImproper 1.100000 |
2576 |
> |
CA CN CA HA AmberImproper 1.100000 |
2577 |
> |
CA NC CM N2 AmberImproper 1.100000 |
2578 |
> |
CA CA CB HA AmberImproper 1.100000 |
2579 |
> |
CA CB NC N2 AmberImproper 1.100000 |
2580 |
> |
CA NA NC N2 AmberImproper 1.100000 |
2581 |
> |
CA N2 N2 N2 AmberImproper 10.500000 |
2582 |
> |
CM CM CA HA AmberImproper 1.100000 |
2583 |
> |
CM C CM CT AmberImproper 1.100000 |
2584 |
> |
CM C CM HA AmberImproper 1.100000 |
2585 |
> |
CM N* CM H4 AmberImproper 1.100000 |
2586 |
> |
CC NA CV CT AmberImproper 1.100000 |
2587 |
> |
CC NA CW CT AmberImproper 1.100000 |
2588 |
> |
CC NB CW CT AmberImproper 1.100000 |
2589 |
> |
CV CC NB H4 AmberImproper 1.100000 |
2590 |
> |
CW CC NA H4 AmberImproper 1.100000 |
2591 |
> |
CW C* NA H4 AmberImproper 1.100000 |
2592 |
> |
CR NA NA H5 AmberImproper 1.100000 |
2593 |
> |
CR NB NA H5 AmberImproper 1.100000 |
2594 |
> |
CR NA NB H5 AmberImproper 1.100000 |
2595 |
> |
C* CW CB CT AmberImproper 1.100000 |
2596 |
> |
CK NB N* H5 AmberImproper 1.100000 |
2597 |
> |
CQ NC NC H5 AmberImproper 1.100000 |
2598 |
> |
N C CT CT AmberImproper 1.000000 |
2599 |
> |
N C CT H AmberImproper 1.000000 |
2600 |
> |
N C H H AmberImproper 1.000000 |
2601 |
> |
NA C C H AmberImproper 1.000000 |
2602 |
> |
NA C CA H AmberImproper 1.000000 |
2603 |
> |
NA CR CW H AmberImproper 1.000000 |
2604 |
> |
NA CC CR H AmberImproper 1.000000 |
2605 |
> |
NA CW CN H AmberImproper 1.000000 |
2606 |
> |
N* CM C CT AmberImproper 1.000000 |
2607 |
> |
N* CK CB CT AmberImproper 1.000000 |
2608 |
> |
N2 CT CA H AmberImproper 1.000000 |
2609 |
> |
N2 CA H H AmberImproper 1.000000 |
2610 |
|
end InversionTypes |
2611 |
|
|