chemshell_qchem / blob
1 * Taken from top_all22_prot.inp
2 *
3 22 1
4 MASS 1 H 1.00800 ! polar H
5 MASS 2 HC 1.00800 ! N-ter H
6 MASS 3 HA 1.00800 ! nonpolar H
7 MASS 6 HB 1.00800 ! backbone H
8 MASS 20 C 12.01100 ! polar C
9 MASS 22 CT1 12.01100 ! aliphatic sp3 C for CH
10 MASS 24 CT3 12.01100 ! aliphatic sp3 C for CH3
11 MASS 32 CC 12.01100 ! carbonyl C for sidechains asn,asp,gln,glu
12 MASS 54 NH1 14.00700 ! peptide nitrogen
13 MASS 56 NH3 14.00700 ! ammonium nitrogen
14 MASS 70 O 15.99900 ! carbonyl oxygen
15 MASS 72 OC 15.99900 ! carboxylate oxygen
16 mass 9 QQH 1.00800 ! link atom
19 DECL -CA
20 DECL -C
21 DECL -O
22 DECL +N
23 DECL +HN
24 DECL +CA
26 DEFA FIRS NTER LAST CTER
27 AUTO ANGLES DIHE
29 RESI ALA 0.00
30 GROUP
31 ATOM N NH1 -0.47 ! |
32 ATOM HN H 0.31 ! HN-N
33 ATOM CA CT1 0.07 ! | HB1
34 ATOM HA HB 0.09 ! | /
35 GROUP ! HA-CA--CB-HB2
36 ATOM CB CT3 -0.27 ! | \
37 ATOM HB1 HA 0.09 ! | HB3
38 ATOM HB2 HA 0.09 ! O=C
39 ATOM HB3 HA 0.09 ! |
40 GROUP !
41 ATOM C C 0.51
42 ATOM O O -0.51
43 BOND CB CA N HN N CA O C
44 BOND C CA C +N CA HA CB HB1 CB HB2 CB HB3
45 IMPR N -C CA HN C CA +N O
46 DONOR HN N
47 ACCEPTOR O C
48 IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996
49 IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390
50 IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558
51 IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297
52 IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613
53 IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461
54 IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840
55 IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109
56 IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119
57 IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114
59 PRES CTER -1.00 ! standard C-terminus
60 GROUP ! use in generate statement
61 ATOM C CC 0.34 ! OT2
62 ATOM OT1 OC -0.67 ! //
63 ATOM OT2 OC -0.67 ! -C
64 DELETE ATOM O ! \\
65 BOND C OT1 C OT2 ! OT1
66 IMPR OT1 CA OT2 C
67 ACCEPTOR OT1 C
68 ACCEPTOR OT2 C
69 IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000
70 IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000
72 PRES NTER 1.00 ! standard N-terminus
73 GROUP ! use in generate statement
74 ATOM N NH3 -0.30 !
75 ATOM HT1 HC 0.33 ! HT1
76 ATOM HT2 HC 0.33 ! /
77 ATOM HT3 HC 0.33 ! --CA--N--HT2
78 ATOM CA CT1 0.21 ! | \
79 ATOM HA HB 0.10 ! HA HT3
80 DELETE ATOM HN
81 BOND HT1 N HT2 N HT3 N
82 DONOR HT1 N
83 DONOR HT2 N
84 DONOR HT3 N
85 IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000
86 IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000
87 IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000
89 end
