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|
@<TRIPOS>MOLECULE
Cpptraj generated mol2 file.
121 125 7 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 7.6296 11.0443 -2.2747 N 1 ILE -0.415700
2 H 8.3532 10.5644 -1.7660 H 1 ILE 0.271900
3 CA 6.3552 10.3364 -2.5463 CX 1 ILE -0.059700
4 HA 6.0223 10.6610 -3.5335 H1 1 ILE 0.086900
5 CB 5.2624 10.7973 -1.5406 3C 1 ILE 0.130300
6 HB 5.2511 11.8857 -1.6125 HC 1 ILE 0.018700
7 CG2 3.8471 10.3777 -1.9716 CT 1 ILE -0.320400
8 HG21 3.7348 9.2937 -1.9438 HC 1 ILE 0.088200
9 HG22 3.1116 10.8286 -1.3041 HC 1 ILE 0.088200
10 HG23 3.6531 10.7264 -2.9867 HC 1 ILE 0.088200
11 CG1 5.5616 10.5132 -0.0452 2C 1 ILE -0.043000
12 HG12 6.6367 10.5453 0.1289 HC 1 ILE 0.023600
13 HG13 5.1255 11.3246 0.5396 HC 1 ILE 0.023600
14 CD1 5.0117 9.2012 0.5375 CT 1 ILE -0.066000
15 HD11 5.3335 8.3445 -0.0492 HC 1 ILE 0.018600
16 HD12 5.3744 9.0836 1.5590 HC 1 ILE 0.018600
17 HD13 3.9221 9.2291 0.5608 HC 1 ILE 0.018600
18 C 6.4392 8.7989 -2.6384 C 1 ILE 0.597300
19 O 5.7453 8.2075 -3.4676 O 1 ILE -0.567900
20 N 7.2778 8.1414 -1.8209 N 2 ASN -0.415700
21 H 7.7662 8.6806 -1.1271 H 2 ASN 0.271900
22 CA 7.3243 6.6700 -1.7088 CX 2 ASN 0.014300
23 HA 6.2996 6.3102 -1.8296 H1 2 ASN 0.104800
24 CB 8.1179 6.0952 -2.8994 2C 2 ASN -0.204100
25 HB2 7.5666 6.2743 -3.8220 HC 2 ASN 0.079700
26 HB3 9.0632 6.6121 -2.9889 HC 2 ASN 0.079700
27 CG 8.3759 4.5988 -2.7937 C 2 ASN 0.713000
28 OD1 7.5393 3.7745 -3.1364 O 2 ASN -0.593100
29 ND2 9.5497 4.1983 -2.3584 N 2 ASN -0.919100
30 HD21 9.7310 3.2085 -2.3004 H 2 ASN 0.419600
31 HD22 10.2418 4.8795 -2.0573 H 2 ASN 0.419600
32 C 7.7744 6.0796 -0.3391 C 2 ASN 0.597300
33 O 7.1369 5.1057 0.0761 O 2 ASN -0.567900
34 N 8.7899 6.5966 0.3996 N 3 PRO -0.254800
35 CD 9.1650 6.0084 1.6847 CT 3 PRO 0.019200
36 HD2 9.2502 4.9227 1.6172 H1 3 PRO 0.039100
37 HD3 8.4185 6.2760 2.4342 H1 3 PRO 0.039100
38 CG 10.5137 6.6103 2.0682 CT 3 PRO 0.018900
39 HG2 11.3206 6.0322 1.6152 HC 3 PRO 0.021300
40 HG3 10.6388 6.6678 3.1500 HC 3 PRO 0.021300
41 CB 10.4397 7.9925 1.4294 CT 3 PRO -0.007000
42 HB2 11.4318 8.4166 1.2659 HC 3 PRO 0.025300
43 HB3 9.8484 8.6537 2.0656 HC 3 PRO 0.025300
44 CA 9.6852 7.7306 0.1197 CX 3 PRO -0.026600
45 HA 9.1011 8.6230 -0.0936 H1 3 PRO 0.064100
46 C 10.6721 7.4882 -1.0373 C 3 PRO 0.589600
47 O 11.1153 6.3655 -1.2864 O 3 PRO -0.574800
48 N 10.9880 8.5709 -1.7495 N 4 TYR -0.415700
49 H 10.6443 9.4572 -1.4061 H 4 TYR 0.271900
50 CA 11.9014 8.6828 -2.8993 CX 4 TYR -0.001400
51 HA 12.8623 8.2224 -2.6670 H1 4 TYR 0.087600
52 CB 11.2561 7.9688 -4.1122 CT 4 TYR -0.015200
53 HB2 11.0573 6.9348 -3.8376 HC 4 TYR 0.029500
54 HB3 10.2986 8.4436 -4.3341 HC 4 TYR 0.029500
55 CG 12.0949 7.8980 -5.3776 CA 4 TYR -0.001100
56 CD1 11.6431 8.5165 -6.5613 CA 4 TYR -0.190600
57 HD1 10.6886 9.0297 -6.5767 HA 4 TYR 0.169900
58 CE1 12.4340 8.4794 -7.7264 CA 4 TYR -0.234100
59 HE1 12.0869 8.9575 -8.6320 HA 4 TYR 0.165600
60 CZ 13.6819 7.8172 -7.7127 C 4 TYR 0.322600
61 OH 14.4556 7.7754 -8.8325 OH 4 TYR -0.557900
62 HH 14.0377 8.2260 -9.5869 HO 4 TYR 0.399200
63 CE2 14.1292 7.1931 -6.5280 CA 4 TYR -0.234100
64 HE2 15.0833 6.6848 -6.5228 HA 4 TYR 0.165600
65 CD2 13.3362 7.2319 -5.3646 CA 4 TYR -0.190600
66 HD2 13.6837 6.7474 -4.4601 HA 4 TYR 0.169900
67 C 12.1132 10.2001 -3.1422 C 4 TYR 0.597300
68 O 11.8621 11.0125 -2.2459 O 4 TYR -0.567900
69 N 12.5360 10.6086 -4.3411 N 5 LEU -0.415700
70 H 12.7443 9.8965 -5.0275 H 5 LEU 0.271900
71 CA 12.4984 11.9971 -4.8136 CX 5 LEU -0.051800
72 HA 13.1365 12.5897 -4.1562 H1 5 LEU 0.092200
73 CB 13.1037 12.0126 -6.2356 2C 5 LEU -0.110200
74 HB2 14.1000 11.5684 -6.1936 HC 5 LEU 0.045700
75 HB3 12.4854 11.3719 -6.8661 HC 5 LEU 0.045700
76 CG 13.2134 13.3839 -6.9304 3C 5 LEU 0.353100
77 HG 12.2320 13.8522 -6.9840 HC 5 LEU -0.036100
78 CD1 14.1815 14.3217 -6.2045 CT 5 LEU -0.412100
79 HD11 15.1728 13.8694 -6.1552 HC 5 LEU 0.100000
80 HD12 14.2480 15.2678 -6.7428 HC 5 LEU 0.100000
81 HD13 13.8341 14.5268 -5.1940 HC 5 LEU 0.100000
82 CD2 13.7224 13.1972 -8.3600 CT 5 LEU -0.412100
83 HD21 13.0343 12.5584 -8.9142 HC 5 LEU 0.100000
84 HD22 13.7794 14.1640 -8.8608 HC 5 LEU 0.100000
85 HD23 14.7110 12.7369 -8.3509 HC 5 LEU 0.100000
86 C 11.0687 12.5951 -4.7625 C 5 LEU 0.597300
87 O 10.0771 11.8730 -4.8897 O 5 LEU -0.567900
88 N 10.9885 13.9220 -4.6076 N 6 PHE -0.415700
89 H 11.8707 14.4007 -4.4997 H 6 PHE 0.271900
90 CA 9.7987 14.7949 -4.5735 CX 6 PHE -0.002400
91 HA 10.2897 15.7396 -4.8131 H1 6 PHE 0.097800
92 CB 8.9091 14.6847 -5.8348 CT 6 PHE -0.034300
93 HB2 9.4856 15.0208 -6.6982 HC 6 PHE 0.029500
94 HB3 8.6826 13.6343 -6.0078 HC 6 PHE 0.029500
95 CG 7.5815 15.4274 -5.8214 CA 6 PHE 0.011800
96 CD1 6.3624 14.7251 -5.7439 CA 6 PHE -0.125600
97 HD1 6.3615 13.6464 -5.6689 HA 6 PHE 0.133000
98 CE1 5.1394 15.4203 -5.7651 CA 6 PHE -0.170400
99 HE1 4.2066 14.8753 -5.6978 HA 6 PHE 0.143000
100 CZ 5.1278 16.8217 -5.8773 CA 6 PHE -0.107200
101 HZ 4.1868 17.3567 -5.8941 HA 6 PHE 0.129700
102 CE2 6.3405 17.5264 -5.9748 CA 6 PHE -0.170400
103 HE2 6.3334 18.6049 -6.0677 HA 6 PHE 0.143000
104 CD2 7.5631 16.8304 -5.9531 CA 6 PHE -0.125600
105 HD2 8.4928 17.3776 -6.0319 HA 6 PHE 0.133000
106 C 9.1689 15.2629 -3.2292 C 6 PHE 0.597300
107 O 8.8500 16.4558 -3.1443 O 6 PHE -0.567900
108 N 9.1037 14.4783 -2.1260 N 7 PRO -0.254800
109 CD 9.0440 15.0592 -0.7904 CT 7 PRO 0.019200
110 HD2 8.0025 15.1877 -0.4914 H1 7 PRO 0.039100
111 HD3 9.5710 16.0131 -0.7364 H1 7 PRO 0.039100
112 CG 9.7275 14.0431 0.1123 CT 7 PRO 0.018900
113 HG2 10.8107 14.1080 -0.0037 HC 7 PRO 0.021300
114 HG3 9.4348 14.1619 1.1561 HC 7 PRO 0.021300
115 CB 9.2129 12.7383 -0.4821 CT 7 PRO -0.007000
116 HB2 8.2267 12.5362 -0.0593 HC 7 PRO 0.025300
117 HB3 9.8905 11.9112 -0.2668 HC 7 PRO 0.025300
118 CA 9.1076 13.0109 -1.9971 CX 7 PRO -0.026600
119 HA 9.9928 12.6055 -2.4686 H1 7 PRO 0.064100
120 C 7.8456 12.3360 -2.5796 C 7 PRO 0.589600
121 O 7.0342 12.9884 -3.2375 O 7 PRO -0.574800
@<TRIPOS>BOND
1 18 19 1
2 18 20 1
3 11 14 1
4 5 7 1
5 5 11 1
6 3 5 1
7 3 18 1
8 1 3 1
9 1 120 1
10 32 33 1
11 32 34 1
12 27 28 1
13 27 29 1
14 24 27 1
15 22 24 1
16 22 32 1
17 20 22 1
18 46 47 1
19 46 48 1
20 44 46 1
21 41 44 1
22 38 41 1
23 35 38 1
24 34 35 1
25 34 44 1
26 67 68 1
27 67 69 1
28 63 65 1
29 60 61 1
30 60 63 1
31 58 60 1
32 56 58 1
33 55 56 1
34 55 65 1
35 52 55 1
36 50 52 1
37 50 67 1
38 48 50 1
39 86 87 1
40 86 88 1
41 76 78 1
42 76 82 1
43 73 76 1
44 71 73 1
45 71 86 1
46 69 71 1
47 106 107 1
48 106 108 1
49 102 104 1
50 100 102 1
51 98 100 1
52 96 98 1
53 95 96 1
54 95 104 1
55 92 95 1
56 90 92 1
57 90 106 1
58 88 90 1
59 120 121 1
60 118 120 1
61 115 118 1
62 112 115 1
63 109 112 1
64 108 109 1
65 108 118 1
66 14 15 1
67 14 16 1
68 14 17 1
69 11 12 1
70 11 13 1
71 7 8 1
72 7 9 1
73 7 10 1
74 5 6 1
75 3 4 1
76 1 2 1
77 29 30 1
78 29 31 1
79 24 25 1
80 24 26 1
81 22 23 1
82 20 21 1
83 44 45 1
84 41 42 1
85 41 43 1
86 38 39 1
87 38 40 1
88 35 36 1
89 35 37 1
90 65 66 1
91 63 64 1
92 61 62 1
93 58 59 1
94 56 57 1
95 52 53 1
96 52 54 1
97 50 51 1
98 48 49 1
99 82 83 1
100 82 84 1
101 82 85 1
102 78 79 1
103 78 80 1
104 78 81 1
105 76 77 1
106 73 74 1
107 73 75 1
108 71 72 1
109 69 70 1
110 104 105 1
111 102 103 1
112 100 101 1
113 98 99 1
114 96 97 1
115 92 93 1
116 92 94 1
117 90 91 1
118 88 89 1
119 118 119 1
120 115 116 1
121 115 117 1
122 112 113 1
123 112 114 1
124 109 110 1
125 109 111 1
@<TRIPOS>SUBSTRUCTURE
1 ILE 1 **** 0 **** ****
2 ASN 20 **** 0 **** ****
3 PRO 34 **** 0 **** ****
4 TYR 48 **** 0 **** ****
5 LEU 69 **** 0 **** ****
6 PHE 88 **** 0 **** ****
7 PRO 108 **** 0 **** ****
|
