On Jun 22, 2010, at 1:08 PM, Eric Pettersen wrote:
> Trying to add Gasteiger charges to flavin mononucleotide (mol2 file
> attached...
Which seems to have stripped by the reflector, at least in the mail I
received. Here it is pasted as plain text:
.<TRIPOS>MOLECULE
FMN
51 53 1 0 0
SMALL
NO_CHARGES
.<TRIPOS>ATOM
1 N1 25.2820 13.4550 83.0250 N.2 1
FMN1 0.0000
2 C2 24.1940 14.0990 83.4240 C.2 1
FMN1 0.0000
3 O2 24.2800 14.5000 84.6570 O.2 1
FMN1 0.0000
4 N3 23.0730 14.1840 82.6580 N.am 1
FMN1 0.0000
5 C4 22.9990 13.6320 81.3410 C.2 1
FMN1 0.0000
6 O4 21.9650 13.7290 80.6260 O.2 1
FMN1 0.0000
7 C4A 24.0520 12.9680 80.8100 C.2 1
FMN1 0.0000
8 N5 24.1880 12.3960 79.6670 N.2 1
FMN1 0.0000
9 C5A 25.2930 11.7730 79.2690 C.ar 1
FMN1 0.0000
10 C6 25.2340 11.2940 77.9120 C.ar 1
FMN1 0.0000
11 C7 26.3680 10.6380 77.4410 C.ar 1
FMN1 0.0000
12 C7M 26.5110 10.2450 75.9290 C.3 1
FMN1 0.0000
13 C8 27.5280 10.4930 78.2070 C.ar 1
FMN1 0.0000
14 C8M 28.7790 9.8260 77.5910 C.3 1
FMN1 0.0000
15 C9 27.6110 10.9140 79.5720 C.ar 1
FMN1 0.0000
16 C9A 26.4560 11.5840 80.0580 C.ar 1
FMN1 0.0000
17 N10 26.3290 12.2610 81.3820 N.pl3 1
FMN1 0.0000
18 C10 25.2310 12.8830 81.8260 C.2 1
FMN1 0.0000
19 C1' 27.6280 11.9340 82.0230 C.3 1
FMN1 0.0000
20 C2' 27.7030 10.8900 83.0870 C.3 1
FMN1 0.0000
21 O2' 26.6390 10.3860 83.7920 O.3 1
FMN1 0.0000
22 C3' 29.0700 10.5290 83.5470 C.3 1
FMN1 0.0000
23 O3' 29.7590 9.7840 82.5090 O.3 1
FMN1 0.0000
24 C4' 28.9510 9.5190 84.8210 C.3 1
FMN1 0.0000
25 O4' 30.3530 9.7150 85.3020 O.3 1
FMN1 0.0000
26 C5' 28.8740 8.0650 84.4750 C.3 1
FMN1 0.0000
27 O5' 28.6480 7.1660 85.4880 O.3 1
FMN1 0.0000
28 P 28.7580 5.6680 85.6090 P.3 1
FMN1 0.0000
29 O1P 27.5290 4.9020 84.7860 O.3 1
FMN1 0.0000
30 O2P 28.4250 5.0860 87.0660 O.co2 1
FMN1 0.0000
31 O3P 29.9910 5.0220 85.2880 O.co2 1
FMN1 0.0000
32 H3 22.2623 14.6548 83.0338 H 1
FMN1 0.0000
33 H6 24.3593 11.4357 77.2946 H 1
FMN1 0.0000
34 H9 28.4826 10.7366 80.1845 H 1
FMN1 0.0000
35 H1' 28.2992 11.6162 81.2252 H 1
FMN1 0.0000
36 H1'' 28.0292 12.8574 82.4407 H 1
FMN1 0.0000
37 H2' 27.6755 10.0759 82.3627 H 1
FMN1 0.0000
38 H3' 29.6330 11.4226 83.8165 H 1
FMN1 0.0000
39 H4' 28.1996 9.8290 85.5472 H 1
FMN1 0.0000
40 H5' 28.0658 7.9475 83.7531 H 1
FMN1 0.0000
41 H5'' 29.8061 7.7878 83.9826 H 1
FMN1 0.0000
42 HO2' 25.8383 10.8522 83.5406 H 1
FMN1 0.0000
43 HO4' 30.7809 10.3921 84.7729 H 1
FMN1 0.0000
44 HO3' 29.1141 9.3788 81.9246 H 1
FMN1 0.0000
45 H1P 27.5439 5.1720 83.8649 H 1
FMN1 0.0000
46 H7M1 25.5766 10.4549 75.4086 H 1
FMN1 0.0000
47 H7M2 27.3161 10.8249 75.4777 H 1
FMN1 0.0000
48 H7M3 26.7402 9.1823 75.8499 H 1
FMN1 0.0000
49 H8M1 29.5553 9.7369 78.3510 H 1
FMN1 0.0000
50 H8M2 29.1468 10.4362 76.7661 H 1
FMN1 0.0000
51 H8M3 28.5172 8.8347 77.2211 H 1
FMN1 0.0000
.<TRIPOS>BOND
1 1 2 1
2 1 18 2
3 2 3 2
4 2 4 am
5 4 5 am
6 4 32 1
7 5 6 2
8 5 7 1
9 7 8 2
10 7 18 2
11 8 9 1
12 9 10 ar
13 9 16 ar
14 10 11 ar
15 10 33 1
16 11 12 1
17 11 13 ar
18 12 46 1
19 12 47 1
20 12 48 1
21 13 14 1
22 13 15 ar
23 14 49 1
24 14 50 1
25 14 51 1
26 15 16 ar
27 15 34 1
28 16 17 1
29 17 18 2
30 17 19 1
31 19 20 1
32 19 35 1
33 19 36 1
34 20 21 1
35 20 22 1
36 20 37 1
37 21 42 1
38 22 23 1
39 22 24 1
40 22 38 1
41 23 44 1
42 24 25 1
43 24 26 1
44 24 39 1
45 25 43 1
46 26 27 1
47 26 40 1
48 26 41 1
49 27 28 1
50 28 29 1
51 28 30 1
52 28 31 1
53 29 45 1
.<TRIPOS>SUBSTRUCTURE
1 FMN1 24 RESIDUE 4 A FMN 0 ROOT
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 22 2010 - 13:30:06 PDT
