1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217
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@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
99 99 9 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 HH31 22.0000 1.0000 -0.0000 HC 1 ACE 0.112300
2 CH3 22.0000 2.0900 0.0000 CT 1 ACE -0.366200
3 HH32 21.4863 2.4538 0.8898 HC 1 ACE 0.112300
4 HH33 21.4863 2.4539 -0.8898 HC 1 ACE 0.112300
5 C 23.4274 2.6408 -0.0000 C 1 ACE 0.597200
6 O 24.3906 1.8774 -0.0000 O 1 ACE -0.567900
7 N 23.5554 3.9696 -0.0000 N 2 TYR -0.415700
8 H 22.7331 4.5562 -0.0000 H 2 TYR 0.271900
9 CA 24.8533 4.6139 -0.0000 CX 2 TYR -0.001400
10 HA 25.4076 4.3155 0.8898 H1 2 TYR 0.087600
11 CB 25.6613 4.2208 -1.2321 CT 2 TYR -0.015200
12 HB2 25.8085 3.1409 -1.2414 HC 2 TYR 0.029500
13 HB3 25.1233 4.5214 -2.1312 HC 2 TYR 0.029500
14 CG 27.0037 4.9112 -1.1950 CA 2 TYR -0.001100
15 CD1 27.9264 4.7038 -2.2273 CA 2 TYR -0.190600
16 HD1 27.6757 4.0440 -3.0579 HA 2 TYR 0.169900
17 CE1 29.1710 5.3439 -2.1928 CA 2 TYR -0.234100
18 HE1 29.8894 5.1824 -2.9965 HA 2 TYR 0.165600
19 CZ 29.4930 6.1913 -1.1260 C 2 TYR 0.322600
20 OH 30.7021 6.8131 -1.0925 OH 2 TYR -0.557900
21 HH 31.2545 6.6002 -1.8482 HO 2 TYR 0.399200
22 CE2 28.5704 6.3987 -0.0936 CA 2 TYR -0.234100
23 HE2 28.8211 7.0586 0.7370 HA 2 TYR 0.165600
24 CD2 27.3257 5.7587 -0.1281 CA 2 TYR -0.190600
25 HD2 26.6074 5.9202 0.6756 HA 2 TYR 0.169900
26 C 24.7127 6.1294 0.0000 C 2 TYR 0.597300
27 O 23.6006 6.6527 0.0000 O 2 TYR -0.567900
28 N 25.8461 6.8349 0.0000 N 3 NME -0.415700
29 H 26.7370 6.3592 -0.0000 H 3 NME 0.271900
30 CH3 25.8461 8.2839 0.0000 CT 3 NME -0.149000
31 HH31 24.8186 8.6477 0.0000 H1 3 NME 0.097600
32 HH32 26.3598 8.6477 0.8898 H1 3 NME 0.097600
33 HH33 26.3598 8.6477 -0.8898 H1 3 NME 0.097600
34 HH31 2.0000 -19.0000 -0.0000 HC 4 ACE 0.112300
35 CH3 2.0000 -17.9100 0.0000 CT 4 ACE -0.366200
36 HH32 1.4863 -17.5462 0.8898 HC 4 ACE 0.112300
37 HH33 1.4863 -17.5461 -0.8898 HC 4 ACE 0.112300
38 C 3.4274 -17.3592 -0.0000 C 4 ACE 0.597200
39 O 4.3906 -18.1226 -0.0000 O 4 ACE -0.567900
40 N 3.5554 -16.0304 -0.0000 N 5 TYR -0.415700
41 H 2.7331 -15.4438 -0.0000 H 5 TYR 0.271900
42 CA 4.8533 -15.3861 -0.0000 CX 5 TYR -0.001400
43 HA 5.4076 -15.6845 0.8898 H1 5 TYR 0.087600
44 CB 5.6613 -15.7792 -1.2321 CT 5 TYR -0.015200
45 HB2 5.8085 -16.8591 -1.2414 HC 5 TYR 0.029500
46 HB3 5.1233 -15.4786 -2.1312 HC 5 TYR 0.029500
47 CG 7.0037 -15.0888 -1.1950 CA 5 TYR -0.001100
48 CD1 7.9264 -15.2962 -2.2273 CA 5 TYR -0.190600
49 HD1 7.6757 -15.9560 -3.0579 HA 5 TYR 0.169900
50 CE1 9.1710 -14.6561 -2.1928 CA 5 TYR -0.234100
51 HE1 9.8894 -14.8176 -2.9965 HA 5 TYR 0.165600
52 CZ 9.4930 -13.8087 -1.1260 C 5 TYR 0.322600
53 OH 10.7021 -13.1869 -1.0925 OH 5 TYR -0.557900
54 HH 11.2545 -13.3998 -1.8482 HO 5 TYR 0.399200
55 CE2 8.5704 -13.6013 -0.0936 CA 5 TYR -0.234100
56 HE2 8.8211 -12.9414 0.7370 HA 5 TYR 0.165600
57 CD2 7.3257 -14.2413 -0.1281 CA 5 TYR -0.190600
58 HD2 6.6074 -14.0798 0.6756 HA 5 TYR 0.169900
59 C 4.7127 -13.8706 0.0000 C 5 TYR 0.597300
60 O 3.6006 -13.3473 0.0000 O 5 TYR -0.567900
61 N 5.8461 -13.1651 0.0000 N 6 NME -0.415700
62 H 6.7370 -13.6408 -0.0000 H 6 NME 0.271900
63 CH3 5.8461 -11.7161 0.0000 CT 6 NME -0.149000
64 HH31 4.8186 -11.3523 0.0000 H1 6 NME 0.097600
65 HH32 6.3598 -11.3523 0.8898 H1 6 NME 0.097600
66 HH33 6.3598 -11.3523 -0.8898 H1 6 NME 0.097600
67 HH31 2.0000 1.0000 20.0000 HC 7 ACE 0.112300
68 CH3 2.0000 2.0900 20.0000 CT 7 ACE -0.366200
69 HH32 1.4863 2.4538 20.8898 HC 7 ACE 0.112300
70 HH33 1.4863 2.4539 19.1102 HC 7 ACE 0.112300
71 C 3.4274 2.6408 20.0000 C 7 ACE 0.597200
72 O 4.3906 1.8774 20.0000 O 7 ACE -0.567900
73 N 3.5554 3.9696 20.0000 N 8 TYR -0.415700
74 H 2.7331 4.5562 20.0000 H 8 TYR 0.271900
75 CA 4.8533 4.6139 20.0000 CX 8 TYR -0.001400
76 HA 5.4076 4.3155 20.8898 H1 8 TYR 0.087600
77 CB 5.6613 4.2208 18.7679 CT 8 TYR -0.015200
78 HB2 5.8085 3.1409 18.7586 HC 8 TYR 0.029500
79 HB3 5.1233 4.5214 17.8688 HC 8 TYR 0.029500
80 CG 7.0037 4.9112 18.8050 CA 8 TYR -0.001100
81 CD1 7.9264 4.7038 17.7727 CA 8 TYR -0.190600
82 HD1 7.6757 4.0440 16.9421 HA 8 TYR 0.169900
83 CE1 9.1710 5.3439 17.8072 CA 8 TYR -0.234100
84 HE1 9.8894 5.1824 17.0035 HA 8 TYR 0.165600
85 CZ 9.4930 6.1913 18.8740 C 8 TYR 0.322600
86 OH 10.7021 6.8131 18.9075 OH 8 TYR -0.557900
87 HH 11.2545 6.6002 18.1518 HO 8 TYR 0.399200
88 CE2 8.5704 6.3987 19.9064 CA 8 TYR -0.234100
89 HE2 8.8211 7.0586 20.7370 HA 8 TYR 0.165600
90 CD2 7.3257 5.7587 19.8719 CA 8 TYR -0.190600
91 HD2 6.6074 5.9202 20.6756 HA 8 TYR 0.169900
92 C 4.7127 6.1294 20.0000 C 8 TYR 0.597300
93 O 3.6006 6.6527 20.0000 O 8 TYR -0.567900
94 N 5.8461 6.8349 20.0000 N 9 NME -0.415700
95 H 6.7370 6.3592 20.0000 H 9 NME 0.271900
96 CH3 5.8461 8.2839 20.0000 CT 9 NME -0.149000
97 HH31 4.8186 8.6477 20.0000 H1 9 NME 0.097600
98 HH32 6.3598 8.6477 20.8898 H1 9 NME 0.097600
99 HH33 6.3598 8.6477 19.1102 H1 9 NME 0.097600
@<TRIPOS>BOND
1 5 6 1
2 5 7 1
3 2 5 1
4 26 27 1
5 26 28 1
6 22 24 1
7 19 20 1
8 19 22 1
9 17 19 1
10 15 17 1
11 14 15 1
12 14 24 1
13 11 14 1
14 9 11 1
15 9 26 1
16 7 9 1
17 28 30 1
18 38 39 1
19 38 40 1
20 35 38 1
21 59 60 1
22 59 61 1
23 55 57 1
24 52 53 1
25 52 55 1
26 50 52 1
27 48 50 1
28 47 48 1
29 47 57 1
30 44 47 1
31 42 44 1
32 42 59 1
33 40 42 1
34 61 63 1
35 71 72 1
36 71 73 1
37 68 71 1
38 92 93 1
39 92 94 1
40 88 90 1
41 85 86 1
42 85 88 1
43 83 85 1
44 81 83 1
45 80 81 1
46 80 90 1
47 77 80 1
48 75 77 1
49 75 92 1
50 73 75 1
51 94 96 1
52 2 3 1
53 2 4 1
54 2 1 1
55 24 25 1
56 22 23 1
57 20 21 1
58 17 18 1
59 15 16 1
60 11 12 1
61 11 13 1
62 9 10 1
63 7 8 1
64 30 31 1
65 30 32 1
66 30 33 1
67 28 29 1
68 35 36 1
69 35 37 1
70 35 34 1
71 57 58 1
72 55 56 1
73 53 54 1
74 50 51 1
75 48 49 1
76 44 45 1
77 44 46 1
78 42 43 1
79 40 41 1
80 63 64 1
81 63 65 1
82 63 66 1
83 61 62 1
84 68 69 1
85 68 70 1
86 68 67 1
87 90 91 1
88 88 89 1
89 86 87 1
90 83 84 1
91 81 82 1
92 77 78 1
93 77 79 1
94 75 76 1
95 73 74 1
96 96 97 1
97 96 98 1
98 96 99 1
99 94 95 1
@<TRIPOS>SUBSTRUCTURE
1 ACE 1 **** 0 **** ****
2 TYR 7 **** 0 **** ****
3 NME 28 **** 0 **** ****
4 ACE 34 **** 0 **** ****
5 TYR 40 **** 0 **** ****
6 NME 61 **** 0 **** ****
7 ACE 67 **** 0 **** ****
8 TYR 73 **** 0 **** ****
9 NME 94 **** 0 **** ****
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