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|
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
223 230 13 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -5.8861 -16.6051 15.9701 N3 1 SER 0.184900
2 H1 -5.0341 -17.0731 15.6971 H 1 SER 0.189800
3 H2 -5.8971 -16.4661 16.9701 H 1 SER 0.189800
4 H3 -6.5351 -17.3171 15.6661 H 1 SER 0.189800
5 CA -6.0611 -15.2631 15.3941 CT 1 SER 0.056700
6 HA -7.0971 -14.9401 15.5031 HP 1 SER 0.078200
7 CB -5.2271 -14.2031 16.1081 CT 1 SER 0.259600
8 HB2 -5.6671 -13.9531 17.0741 H1 1 SER 0.027300
9 HB3 -5.2451 -13.2611 15.5601 H1 1 SER 0.027300
10 OG -3.8741 -14.5481 16.3051 OH 1 SER -0.671400
11 HG -3.7231 -14.0361 17.1021 HO 1 SER 0.423900
12 C -5.6101 -15.3461 13.9431 C 1 SER 0.616300
13 O -6.4042 -15.8441 13.1477 O 1 SER -0.572200
14 N -4.5576 -14.7260 13.4040 N 2 TRP -0.415700
15 H -3.9439 -14.2755 14.0686 H 2 TRP 0.271900
16 CA -4.1011 -14.5588 12.0391 CT 2 TRP -0.027500
17 HA -3.0129 -14.5905 11.9960 H1 2 TRP 0.112300
18 CB -4.5764 -15.6295 11.0600 CT 2 TRP -0.005000
19 HB2 -5.6598 -15.5818 10.9489 HC 2 TRP 0.033900
20 HB3 -4.4037 -16.5760 11.5727 HC 2 TRP 0.033900
21 CG -3.8936 -15.6354 9.7306 C* 2 TRP -0.141500
22 CD1 -2.5934 -15.9657 9.5674 CW 2 TRP -0.163800
23 HD1 -1.9423 -16.3704 10.3282 H4 2 TRP 0.206200
24 NE1 -2.3870 -16.0481 8.2038 NA 2 TRP -0.341800
25 HE1 -1.5072 -16.3291 7.7938 H 2 TRP 0.341200
26 CE2 -3.5737 -15.8513 7.5280 CN 2 TRP 0.138000
27 CZ2 -3.7785 -15.8448 6.1429 CA 2 TRP -0.260100
28 HZ2 -3.1004 -16.2411 5.4011 HA 2 TRP 0.157200
29 CH2 -4.9940 -15.3275 5.6809 CA 2 TRP -0.113400
30 HH2 -5.1745 -15.3484 4.6163 HA 2 TRP 0.141700
31 CZ3 -5.9129 -14.7441 6.5613 CA 2 TRP -0.197200
32 HZ3 -6.7082 -14.1897 6.0851 HA 2 TRP 0.144700
33 CE3 -5.6661 -14.7123 7.9390 CA 2 TRP -0.238700
34 HE3 -6.3694 -14.3104 8.6525 HA 2 TRP 0.170000
35 CD2 -4.4741 -15.2543 8.4468 CB 2 TRP 0.124300
36 C -4.3506 -13.1939 11.4140 C 2 TRP 0.597300
37 O -3.3914 -12.6337 10.8890 O 2 TRP -0.567900
38 N -5.5981 -12.7595 11.6098 N 3 THR -0.415700
39 H -6.2283 -13.2058 12.2608 H 3 THR 0.271900
40 CA -6.1349 -11.5020 11.1306 CT 3 THR -0.038900
41 HA -6.1054 -10.8248 11.9843 H1 3 THR 0.100700
42 CB -5.3303 -11.0547 9.9132 CT 3 THR 0.365400
43 HB -5.8921 -10.2895 9.3771 H1 3 THR 0.004300
44 CG2 -4.1272 -10.2170 10.3386 CT 3 THR -0.243800
45 HG21 -4.4676 -9.1909 10.4758 HC 3 THR 0.064200
46 HG22 -3.6200 -10.6493 11.2015 HC 3 THR 0.064200
47 HG23 -3.3757 -10.1887 9.5498 HC 3 THR 0.064200
48 OG1 -5.0016 -12.1696 9.1155 OH 3 THR -0.676100
49 HG1 -4.1814 -11.9209 8.6842 HO 3 THR 0.410200
50 C -7.5972 -11.4532 10.7107 C 3 THR 0.597300
51 O -8.1215 -12.3624 10.0715 O 3 THR -0.567900
52 N -8.2600 -10.3381 11.0267 N 4 TRP -0.415700
53 H -7.6733 -9.5825 11.3493 H 4 TRP 0.271900
54 CA -9.5677 -10.0033 10.5004 CT 4 TRP -0.027500
55 HA -10.2716 -10.7748 10.8154 H1 4 TRP 0.112300
56 CB -10.0767 -8.6370 10.9523 CT 4 TRP -0.005000
57 HB2 -11.1170 -8.6143 10.6264 HC 4 TRP 0.033900
58 HB3 -9.5868 -7.9373 10.2758 HC 4 TRP 0.033900
59 CG -9.9969 -8.1388 12.3590 C* 4 TRP -0.141500
60 CD1 -9.0543 -7.2770 12.8014 CW 4 TRP -0.163800
61 HD1 -8.2338 -6.9113 12.2015 H4 4 TRP 0.206200
62 NE1 -9.4154 -6.8453 14.0625 NA 4 TRP -0.341800
63 HE1 -8.8982 -6.2776 14.7189 H 4 TRP 0.341200
64 CE2 -10.4969 -7.5617 14.5339 CN 4 TRP 0.138000
65 CZ2 -11.2084 -7.4071 15.7295 CA 4 TRP -0.260100
66 HZ2 -10.9416 -6.6746 16.4773 HA 4 TRP 0.157200
67 CH2 -12.3847 -8.1549 15.8585 CA 4 TRP -0.113400
68 HH2 -13.1230 -7.8653 16.5926 HA 4 TRP 0.141700
69 CZ3 -12.8985 -8.9097 14.7977 CA 4 TRP -0.197200
70 HZ3 -13.7502 -9.5511 14.9743 HA 4 TRP 0.144700
71 CE3 -12.1845 -9.0032 13.5974 CA 4 TRP -0.238700
72 HE3 -12.5895 -9.7110 12.8889 HA 4 TRP 0.170000
73 CD2 -10.9899 -8.2879 13.4185 CB 4 TRP 0.124300
74 C -9.7116 -10.1430 8.9916 C 4 TRP 0.597300
75 O -10.1421 -11.1545 8.4430 O 4 TRP -0.567900
76 N -9.3060 -9.0730 8.3050 N 5 GLU -0.516300
77 H -8.9393 -8.2892 8.8263 H 5 GLU 0.293600
78 CA -9.3275 -8.9085 6.8654 CT 5 GLU 0.039700
79 HA -9.1459 -9.9406 6.5655 H1 5 GLU 0.110500
80 CB -10.6841 -8.7768 6.1776 CT 5 GLU 0.056000
81 HB2 -11.1284 -7.7840 6.2394 HC 5 GLU -0.017300
82 HB3 -11.2500 -9.5277 6.7298 HC 5 GLU -0.017300
83 CG -10.7199 -9.1093 4.6891 CT 5 GLU 0.013600
84 HG2 -9.9782 -8.4834 4.1932 HC 5 GLU -0.042500
85 HG3 -11.7518 -8.7711 4.5860 HC 5 GLU -0.042500
86 CD -10.4959 -10.5859 4.3948 C 5 GLU 0.805400
87 OE1 -9.4425 -11.2183 4.6215 O2 5 GLU -0.818800
88 OE2 -11.4147 -11.2678 3.8911 O2 5 GLU -0.818800
89 C -8.3224 -7.8843 6.3582 C 5 GLU 0.536600
90 O -7.9187 -6.9318 7.0203 O 5 GLU -0.581900
91 N -7.8772 -8.1863 5.1362 N 6 ASN -0.415700
92 H -8.1325 -9.0868 4.7558 H 6 ASN 0.271900
93 CA -6.9852 -7.3922 4.3163 CT 6 ASN 0.014300
94 HA -6.7021 -7.9933 3.4522 H1 6 ASN 0.104800
95 CB -7.6535 -6.1511 3.7309 CT 6 ASN -0.204100
96 HB2 -6.8475 -5.5031 3.3871 HC 6 ASN 0.079700
97 HB3 -8.2377 -5.6955 4.5312 HC 6 ASN 0.079700
98 CG -8.4385 -6.4109 2.4537 C 6 ASN 0.713000
99 OD1 -8.0196 -7.1082 1.5332 O 6 ASN -0.593100
100 ND2 -9.4611 -5.5898 2.2032 N 6 ASN -0.919100
101 HD21 -9.8709 -4.9788 2.8961 H 6 ASN 0.419600
102 HD22 -9.8315 -5.6441 1.2658 H 6 ASN 0.419600
103 C -5.7264 -7.0466 5.1004 C 6 ASN 0.597300
104 O -5.8597 -6.8249 6.3019 O 6 ASN -0.567900
105 N -4.5636 -6.9361 4.4542 N 7 GLY -0.415700
106 H -4.5923 -6.7654 3.4595 H 7 GLY 0.271900
107 CA -3.3421 -6.5854 5.1496 CT 7 GLY -0.025200
108 HA2 -2.9700 -7.4040 5.7668 H1 7 GLY 0.069800
109 HA3 -3.5969 -5.8430 5.9058 H1 7 GLY 0.069800
110 C -2.1773 -6.1038 4.2973 C 7 GLY 0.597300
111 O -2.2805 -5.9256 3.0854 O 7 GLY -0.567900
112 N -1.0190 -5.9356 4.9393 N 8 LYS -0.347900
113 H -0.9006 -6.2895 5.8774 H 8 LYS 0.274700
114 CA 0.2062 -5.3723 4.4096 CT 8 LYS -0.240000
115 HA 0.7842 -4.8014 5.1368 H1 8 LYS 0.142600
116 CB 1.0981 -6.4736 3.8428 CT 8 LYS -0.009400
117 HB2 1.3772 -7.1706 4.6335 HC 8 LYS 0.036200
118 HB3 1.9884 -6.0561 3.3722 HC 8 LYS 0.036200
119 CG 0.4791 -7.3973 2.7977 CT 8 LYS 0.018700
120 HG2 0.3859 -6.9524 1.8075 HC 8 LYS 0.010300
121 HG3 -0.4993 -7.7812 3.0832 HC 8 LYS 0.010300
122 CD 1.4338 -8.5525 2.5108 CT 8 LYS -0.047900
123 HD2 1.5224 -9.2070 3.3779 HC 8 LYS 0.062100
124 HD3 2.3891 -8.0443 2.3772 HC 8 LYS 0.062100
125 CE 1.1294 -9.3549 1.2483 CT 8 LYS -0.014300
126 HE2 2.0552 -9.6067 0.7308 HP 8 LYS 0.113500
127 HE3 0.5258 -8.7937 0.5336 HP 8 LYS 0.113500
128 NZ 0.5027 -10.6421 1.5829 N3 8 LYS -0.385400
129 HZ1 -0.4181 -10.3095 1.8335 H 8 LYS 0.340000
130 HZ2 0.3724 -11.1419 0.7144 H 8 LYS 0.340000
131 HZ3 0.9179 -11.1742 2.3348 H 8 LYS 0.340000
132 C -0.2324 -4.4182 3.3079 C 8 LYS 0.734100
133 O 0.5208 -3.8263 2.5382 O 8 LYS -0.589400
134 N -1.4730 -3.9545 3.4772 N 9 TRP -0.415700
135 H -1.9186 -4.5336 4.1740 H 9 TRP 0.271900
136 CA -2.3025 -2.9626 2.8233 CT 9 TRP -0.027500
137 HA -1.8645 -2.7928 1.8388 H1 9 TRP 0.112300
138 CB -3.6459 -3.6558 2.6177 CT 9 TRP -0.005000
139 HB2 -4.2554 -3.6503 3.5213 HC 9 TRP 0.033900
140 HB3 -3.4571 -4.6070 2.1195 HC 9 TRP 0.033900
141 CG -4.4723 -3.1513 1.4787 C* 9 TRP -0.141500
142 CD1 -5.6411 -2.4721 1.4590 CW 9 TRP -0.163800
143 HD1 -6.1859 -2.3288 2.3800 H4 9 TRP 0.206200
144 NE1 -6.0546 -2.1016 0.1955 NA 9 TRP -0.341800
145 HE1 -6.7952 -1.4635 -0.0600 H 9 TRP 0.341200
146 CE2 -5.1914 -2.7051 -0.6962 CN 9 TRP 0.138000
147 CZ2 -5.2387 -2.7880 -2.0932 CA 9 TRP -0.260100
148 HZ2 -6.0158 -2.3216 -2.6796 HA 9 TRP 0.157200
149 CH2 -4.1728 -3.3602 -2.7963 CA 9 TRP -0.113400
150 HH2 -4.1888 -3.3031 -3.8750 HA 9 TRP 0.141700
151 CZ3 -3.1318 -3.9209 -2.0465 CA 9 TRP -0.197200
152 HZ3 -2.3705 -4.4710 -2.5803 HA 9 TRP 0.144700
153 CE3 -3.1519 -3.9719 -0.6475 CA 9 TRP -0.238700
154 HE3 -2.4513 -4.5749 -0.0891 HA 9 TRP 0.170000
155 CD2 -4.2246 -3.4125 0.0651 CB 9 TRP 0.124300
156 C -2.3908 -1.7337 3.7168 C 9 TRP 0.597300
157 O -1.4255 -1.0476 4.0440 O 9 TRP -0.567900
158 N -3.5919 -1.3347 4.1414 N 10 THR -0.415700
159 H -4.4063 -1.7103 3.6791 H 10 THR 0.271900
160 CA -3.7156 -0.1062 4.9006 CT 10 THR -0.038900
161 HA -4.7044 0.1043 5.3079 H1 10 THR 0.100700
162 CB -2.7503 -0.1896 6.0805 CT 10 THR 0.365400
163 HB -1.8211 -0.6705 5.7724 H1 10 THR 0.004300
164 CG2 -2.3441 1.1400 6.7080 CT 10 THR -0.243800
165 HG21 -1.7582 0.9757 7.6121 HC 10 THR 0.064200
166 HG22 -1.6493 1.5842 5.9948 HC 10 THR 0.064200
167 HG23 -3.2429 1.7557 6.7639 HC 10 THR 0.064200
168 OG1 -3.1862 -0.9756 7.1662 OH 10 THR -0.676100
169 HG1 -2.4634 -1.2059 7.7550 HO 10 THR 0.410200
170 C -3.3041 1.0464 3.9965 C 10 THR 0.597300
171 O -2.7914 2.0970 4.3765 O 10 THR -0.567900
172 N -3.5521 0.8482 2.7004 N 11 TRP -0.415700
173 H -4.1593 0.0974 2.4038 H 11 TRP 0.271900
174 CA -3.0232 1.6471 1.6134 CT 11 TRP -0.027500
175 HA -3.5350 1.3294 0.7043 H1 11 TRP 0.112300
176 CB -3.2243 3.1136 1.9815 CT 11 TRP -0.005000
177 HB2 -2.8690 3.3239 2.9909 HC 11 TRP 0.033900
178 HB3 -4.2921 3.3015 1.8677 HC 11 TRP 0.033900
179 CG -2.4717 4.1172 1.1679 C* 11 TRP -0.141500
180 CD1 -2.8015 4.6639 -0.0240 CW 11 TRP -0.163800
181 HD1 -3.7110 4.4712 -0.5737 H4 11 TRP 0.206200
182 NE1 -1.9783 5.6860 -0.4526 NA 11 TRP -0.341800
183 HE1 -2.1900 6.3677 -1.1680 H 11 TRP 0.341200
184 CE2 -0.8121 5.6078 0.2805 CN 11 TRP 0.138000
185 CZ2 0.4937 6.0465 0.0298 CA 11 TRP -0.260100
186 HZ2 0.6884 6.5232 -0.9195 HA 11 TRP 0.157200
187 CH2 1.5476 5.8072 0.9203 CA 11 TRP -0.113400
188 HH2 2.5748 6.0228 0.6672 HA 11 TRP 0.141700
189 CZ3 1.1645 5.1015 2.0675 CA 11 TRP -0.197200
190 HZ3 1.9272 4.8600 2.7917 HA 11 TRP 0.144700
191 CE3 -0.0921 4.5061 2.2311 CA 11 TRP -0.238700
192 HE3 -0.3434 3.8861 3.0790 HA 11 TRP 0.170000
193 CD2 -1.1356 4.6846 1.3087 CB 11 TRP 0.124300
194 C -1.5644 1.2251 1.5083 C 11 TRP 0.597300
195 O -0.6700 1.6529 2.2352 O 11 TRP -0.567900
196 N -1.3029 0.3957 0.4957 N 12 LYS -0.347900
197 H -2.0324 -0.2744 0.3015 H 12 LYS 0.274700
198 CA 0.0000 0.0000 0.0000 CT 12 LYS -0.240000
199 HA -0.1129 -0.3356 -1.0305 H1 12 LYS 0.142600
200 CB 0.8995 1.2314 -0.0502 CT 12 LYS -0.009400
201 HB2 1.9689 1.0456 -0.1476 HC 12 LYS 0.036200
202 HB3 0.7122 1.8700 0.8133 HC 12 LYS 0.036200
203 CG 0.5418 2.1606 -1.2062 CT 12 LYS 0.018700
204 HG2 -0.4541 2.5755 -1.0521 HC 12 LYS 0.010300
205 HG3 0.6955 1.7193 -2.1905 HC 12 LYS 0.010300
206 CD 1.5288 3.3121 -1.0342 CT 12 LYS -0.047900
207 HD2 2.5117 3.0885 -1.4484 HC 12 LYS 0.062100
208 HD3 1.5466 3.6544 0.0002 HC 12 LYS 0.062100
209 CE 0.9196 4.4429 -1.8590 CT 12 LYS -0.014300
210 HE2 -0.1102 4.6892 -1.6003 HP 12 LYS 0.113500
211 HE3 0.9624 4.1010 -2.8925 HP 12 LYS 0.113500
212 NZ 1.6220 5.7282 -1.7282 N3 12 LYS -0.385400
213 HZ1 1.6320 6.0520 -0.7711 H 12 LYS 0.340000
214 HZ2 2.5738 5.7126 -2.0639 H 12 LYS 0.340000
215 HZ3 1.0971 6.3472 -2.3304 H 12 LYS 0.340000
216 C 0.7796 -0.9686 0.8775 C 12 LYS 0.734100
217 O 0.1545 -1.3276 1.8728 O 12 LYS -0.589400
218 N 2.0584 -1.1511 0.5382 N 13 NME -0.415700
219 H 2.4792 -0.7539 -0.2900 H 13 NME 0.271900
220 CH3 2.9474 -2.0380 1.2613 CT 13 NME -0.149000
221 HH31 2.7442 -2.1170 2.3288 H1 13 NME 0.097600
222 HH32 2.7865 -3.0904 1.0279 H1 13 NME 0.097600
223 HH33 3.9965 -1.8823 1.0085 H1 13 NME 0.097600
@<TRIPOS>BOND
1 12 13 1
2 12 14 1
3 7 10 1
4 5 7 1
5 5 12 1
6 1 5 1
7 36 37 1
8 36 38 1
9 33 35 1
10 31 33 1
11 29 31 1
12 27 29 1
13 26 27 1
14 26 35 1
15 24 26 1
16 22 24 1
17 21 22 1
18 21 35 1
19 18 21 1
20 16 18 1
21 16 36 1
22 14 16 1
23 50 51 1
24 50 52 1
25 42 44 1
26 42 48 1
27 40 42 1
28 40 50 1
29 38 40 1
30 74 75 1
31 74 76 1
32 71 73 1
33 69 71 1
34 67 69 1
35 65 67 1
36 64 65 1
37 64 73 1
38 62 64 1
39 60 62 1
40 59 60 1
41 59 73 1
42 56 59 1
43 54 56 1
44 54 74 1
45 52 54 1
46 89 90 1
47 89 91 1
48 86 87 1
49 86 88 1
50 83 86 1
51 80 83 1
52 78 80 1
53 78 89 1
54 76 78 1
55 103 104 1
56 103 105 1
57 98 99 1
58 98 100 1
59 95 98 1
60 93 95 1
61 93 103 1
62 91 93 1
63 110 111 1
64 110 112 1
65 107 110 1
66 105 107 1
67 132 133 1
68 132 134 1
69 125 128 1
70 122 125 1
71 119 122 1
72 116 119 1
73 114 116 1
74 114 132 1
75 112 114 1
76 156 157 1
77 156 158 1
78 153 155 1
79 151 153 1
80 149 151 1
81 147 149 1
82 146 147 1
83 146 155 1
84 144 146 1
85 142 144 1
86 141 142 1
87 141 155 1
88 138 141 1
89 136 138 1
90 136 156 1
91 134 136 1
92 170 171 1
93 170 172 1
94 162 164 1
95 162 168 1
96 160 162 1
97 160 170 1
98 158 160 1
99 194 195 1
100 194 196 1
101 191 193 1
102 189 191 1
103 187 189 1
104 185 187 1
105 184 185 1
106 184 193 1
107 182 184 1
108 180 182 1
109 179 180 1
110 179 193 1
111 176 179 1
112 174 176 1
113 174 194 1
114 172 174 1
115 216 217 1
116 216 218 1
117 209 212 1
118 206 209 1
119 203 206 1
120 200 203 1
121 198 200 1
122 198 216 1
123 196 198 1
124 218 220 1
125 10 11 1
126 7 8 1
127 7 9 1
128 5 6 1
129 1 2 1
130 1 3 1
131 1 4 1
132 33 34 1
133 31 32 1
134 29 30 1
135 27 28 1
136 24 25 1
137 22 23 1
138 18 19 1
139 18 20 1
140 16 17 1
141 14 15 1
142 48 49 1
143 44 45 1
144 44 46 1
145 44 47 1
146 42 43 1
147 40 41 1
148 38 39 1
149 71 72 1
150 69 70 1
151 67 68 1
152 65 66 1
153 62 63 1
154 60 61 1
155 56 57 1
156 56 58 1
157 54 55 1
158 52 53 1
159 83 84 1
160 83 85 1
161 80 81 1
162 80 82 1
163 78 79 1
164 76 77 1
165 100 101 1
166 100 102 1
167 95 96 1
168 95 97 1
169 93 94 1
170 91 92 1
171 107 108 1
172 107 109 1
173 105 106 1
174 128 129 1
175 128 130 1
176 128 131 1
177 125 126 1
178 125 127 1
179 122 123 1
180 122 124 1
181 119 120 1
182 119 121 1
183 116 117 1
184 116 118 1
185 114 115 1
186 112 113 1
187 153 154 1
188 151 152 1
189 149 150 1
190 147 148 1
191 144 145 1
192 142 143 1
193 138 139 1
194 138 140 1
195 136 137 1
196 134 135 1
197 168 169 1
198 164 165 1
199 164 166 1
200 164 167 1
201 162 163 1
202 160 161 1
203 158 159 1
204 191 192 1
205 189 190 1
206 187 188 1
207 185 186 1
208 182 183 1
209 180 181 1
210 176 177 1
211 176 178 1
212 174 175 1
213 172 173 1
214 212 213 1
215 212 214 1
216 212 215 1
217 209 210 1
218 209 211 1
219 206 207 1
220 206 208 1
221 203 204 1
222 203 205 1
223 200 201 1
224 200 202 1
225 198 199 1
226 196 197 1
227 220 221 1
228 220 222 1
229 220 223 1
230 218 219 1
@<TRIPOS>SUBSTRUCTURE
1 SER 1 **** 0 **** ****
2 TRP 14 **** 0 **** ****
3 THR 38 **** 0 **** ****
4 TRP 52 **** 0 **** ****
5 GLU 76 **** 0 **** ****
6 ASN 91 **** 0 **** ****
7 GLY 105 **** 0 **** ****
8 LYS 112 **** 0 **** ****
9 TRP 134 **** 0 **** ****
10 THR 158 **** 0 **** ****
11 TRP 172 **** 0 **** ****
12 LYS 196 **** 0 **** ****
13 NME 218 **** 0 **** ****
|
