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|
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
223 230 13 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 4.2019 7.8329 12.8623 N3 1 SER 0.184900
2 H1 5.0539 7.3649 12.5893 H 1 SER 0.189800
3 H2 4.1909 7.9719 13.8623 H 1 SER 0.189800
4 H3 3.5529 7.1209 12.5583 H 1 SER 0.189800
5 CA 4.0269 9.1749 12.2863 CT 1 SER 0.056700
6 HA 2.9909 9.4979 12.3953 HP 1 SER 0.078200
7 CB 4.8609 10.2349 13.0003 CT 1 SER 0.259600
8 HB2 4.4209 10.4849 13.9663 H1 1 SER 0.027300
9 HB3 4.8429 11.1769 12.4523 H1 1 SER 0.027300
10 OG 6.2139 9.8899 13.1973 OH 1 SER -0.671400
11 HG 6.3649 10.4019 13.9943 HO 1 SER 0.423900
12 C 4.4779 9.0919 10.8353 C 1 SER 0.616300
13 O 3.6839 8.5940 10.0399 O 1 SER -0.572200
14 N 5.5304 9.7121 10.2961 N 2 TRP -0.415700
15 H 6.1442 10.1625 10.9607 H 2 TRP 0.271900
16 CA 5.9870 9.8792 8.9313 CT 2 TRP -0.027500
17 HA 7.0752 9.8476 8.8882 H1 2 TRP 0.112300
18 CB 5.5116 8.8086 7.9521 CT 2 TRP -0.005000
19 HB2 4.4283 8.8563 7.8410 HC 2 TRP 0.033900
20 HB3 5.6844 7.8620 8.4649 HC 2 TRP 0.033900
21 CG 6.1945 8.8026 6.6228 C* 2 TRP -0.141500
22 CD1 7.4947 8.4723 6.4595 CW 2 TRP -0.163800
23 HD1 8.1457 8.0677 7.2203 H4 2 TRP 0.206200
24 NE1 7.7010 8.3899 5.0960 NA 2 TRP -0.341800
25 HE1 8.5809 8.1089 4.6859 H 2 TRP 0.341200
26 CE2 6.5144 8.5867 4.4201 CN 2 TRP 0.138000
27 CZ2 6.3096 8.5932 3.0351 CA 2 TRP -0.260100
28 HZ2 6.9877 8.1969 2.2932 HA 2 TRP 0.157200
29 CH2 5.0941 9.1106 2.5730 CA 2 TRP -0.113400
30 HH2 4.9136 9.0896 1.5084 HA 2 TRP 0.141700
31 CZ3 4.1752 9.6940 3.4535 CA 2 TRP -0.197200
32 HZ3 3.3799 10.2483 2.9773 HA 2 TRP 0.144700
33 CE3 4.4220 9.7258 4.8311 CA 2 TRP -0.238700
34 HE3 3.7187 10.1277 5.5446 HA 2 TRP 0.170000
35 CD2 5.6140 9.1838 5.3389 CB 2 TRP 0.124300
36 C 5.7375 11.2442 8.3062 C 2 TRP 0.597300
37 O 6.6967 11.8044 7.7811 O 2 TRP -0.567900
38 N 4.4900 11.6786 8.5020 N 3 THR -0.415700
39 H 3.8598 11.2323 9.1530 H 3 THR 0.271900
40 CA 3.9532 12.9360 8.0227 CT 3 THR -0.038900
41 HA 2.9655 12.7021 7.6250 H1 3 THR 0.100700
42 CB 3.9749 13.9484 9.1648 CT 3 THR 0.365400
43 HB 3.8586 14.9513 8.7535 H1 3 THR 0.004300
44 CG2 2.6868 13.8711 9.9802 CT 3 THR -0.243800
45 HG21 1.9354 14.4764 9.4738 HC 3 THR 0.064200
46 HG22 2.3907 12.8389 10.1689 HC 3 THR 0.064200
47 HG23 2.8247 14.3139 10.9664 HC 3 THR 0.064200
48 OG1 5.1493 13.7895 9.9284 OH 3 THR -0.676100
49 HG1 4.9033 14.0827 10.8082 HO 3 THR 0.410200
50 C 4.6399 13.6137 6.8455 C 3 THR 0.597300
51 O 4.0704 14.4580 6.1578 O 3 THR -0.567900
52 N 5.8766 13.1937 6.5683 N 4 TRP -0.415700
53 H 6.1498 12.3532 7.0563 H 4 TRP 0.271900
54 CA 6.5873 13.5325 5.3520 CT 4 TRP -0.027500
55 HA 6.1891 14.4749 4.9737 H1 4 TRP 0.112300
56 CB 8.0967 13.6591 5.5415 CT 4 TRP -0.005000
57 HB2 8.4530 14.0819 4.6016 HC 4 TRP 0.033900
58 HB3 8.4533 12.6302 5.5046 HC 4 TRP 0.033900
59 CG 8.7382 14.3888 6.6771 C* 4 TRP -0.141500
60 CD1 9.2463 13.7818 7.7725 CW 4 TRP -0.163800
61 HD1 9.1861 12.7203 7.9636 H4 4 TRP 0.206200
62 NE1 9.9679 14.7135 8.4924 NA 4 TRP -0.341800
63 HE1 10.3967 14.6288 9.4032 H 4 TRP 0.341200
64 CE2 9.7838 15.9802 7.9760 CN 4 TRP 0.138000
65 CZ2 10.3713 17.1896 8.3659 CA 4 TRP -0.260100
66 HZ2 11.0577 17.2642 9.1967 HA 4 TRP 0.157200
67 CH2 10.1413 18.2930 7.5358 CA 4 TRP -0.113400
68 HH2 10.7920 19.1534 7.5999 HA 4 TRP 0.141700
69 CZ3 9.4782 18.1676 6.3097 CA 4 TRP -0.197200
70 HZ3 9.2326 19.0603 5.7522 HA 4 TRP 0.144700
71 CE3 8.9450 16.9309 5.9277 CA 4 TRP -0.238700
72 HE3 8.3384 16.9610 5.0344 HA 4 TRP 0.170000
73 CD2 9.1309 15.7938 6.7296 CB 4 TRP 0.124300
74 C 6.2825 12.6412 4.1565 C 4 TRP 0.597300
75 O 6.8426 12.7521 3.0687 O 4 TRP -0.567900
76 N 5.3301 11.7342 4.3829 N 5 GLU -0.516300
77 H 4.8977 11.7222 5.2958 H 5 GLU 0.293600
78 CA 4.8326 10.7482 3.4446 CT 5 GLU 0.039700
79 HA 5.6267 10.7949 2.6995 H1 5 GLU 0.110500
80 CB 5.0191 9.2722 3.7873 CT 5 GLU 0.056000
81 HB2 4.2936 8.8773 4.4975 HC 5 GLU -0.017300
82 HB3 6.0325 9.2977 4.1889 HC 5 GLU -0.017300
83 CG 4.9633 8.2964 2.6158 CT 5 GLU 0.013600
84 HG2 4.0151 8.4520 2.1015 HC 5 GLU -0.042500
85 HG3 4.9942 7.4261 3.2727 HC 5 GLU -0.042500
86 CD 6.1454 8.4258 1.6655 C 5 GLU 0.805400
87 OE1 6.4033 9.4252 0.9615 O2 5 GLU -0.818800
88 OE2 6.9587 7.4834 1.5500 O2 5 GLU -0.818800
89 C 3.4294 11.0493 2.9376 C 5 GLU 0.536600
90 O 2.4234 11.0187 3.6415 O 5 GLU -0.581900
91 N 3.4325 11.4218 1.6555 N 6 ASN -0.415700
92 H 4.3287 11.5918 1.2209 H 6 ASN 0.271900
93 CA 2.2754 11.6969 0.8285 CT 6 ASN 0.014300
94 HA 1.4156 11.8190 1.4872 H1 6 ASN 0.104800
95 CB 2.3805 13.0168 0.0692 CT 6 ASN -0.204100
96 HB2 1.6201 12.9823 -0.7108 HC 6 ASN 0.079700
97 HB3 3.3902 13.0706 -0.3395 HC 6 ASN 0.079700
98 CG 1.9687 14.2360 0.8808 C 6 ASN 0.713000
99 OD1 0.9693 14.2667 1.5945 O 6 ASN -0.593100
100 ND2 2.5337 15.3977 0.5429 N 6 ASN -0.919100
101 HD21 3.3557 15.4714 -0.0404 H 6 ASN 0.419600
102 HD22 2.0995 16.2156 0.9446 H 6 ASN 0.419600
103 C 2.0100 10.5220 -0.1031 C 6 ASN 0.597300
104 O 0.8406 10.1683 -0.2373 O 6 ASN -0.567900
105 N 3.0409 9.8944 -0.6735 N 7 GLY -0.415700
106 H 3.9483 9.9913 -0.2417 H 7 GLY 0.271900
107 CA 2.8436 8.7563 -1.5478 CT 7 GLY -0.025200
108 HA2 3.7766 8.4175 -1.9998 H1 7 GLY 0.069800
109 HA3 2.2943 9.1056 -2.4220 H1 7 GLY 0.069800
110 C 2.1693 7.5326 -0.9453 C 7 GLY 0.597300
111 O 2.5462 7.0287 0.1106 O 7 GLY -0.567900
112 N 1.1731 7.0070 -1.6621 N 8 LYS -0.347900
113 H 1.0226 7.3001 -2.6164 H 8 LYS 0.274700
114 CA 0.2835 5.9312 -1.2746 CT 8 LYS -0.240000
115 HA 0.6337 5.3499 -0.4212 H1 8 LYS 0.142600
116 CB -1.1038 6.4777 -0.9486 CT 8 LYS -0.009400
117 HB2 -1.0438 7.1678 -0.1066 HC 8 LYS 0.036200
118 HB3 -1.8035 5.6708 -0.7298 HC 8 LYS 0.036200
119 CG -1.7828 7.3276 -2.0187 CT 8 LYS 0.018700
120 HG2 -2.1949 6.7549 -2.8490 HC 8 LYS 0.010300
121 HG3 -1.1360 8.0986 -2.4353 HC 8 LYS 0.010300
122 CD -3.0471 7.9574 -1.4416 CT 8 LYS -0.047900
123 HD2 -2.7993 8.6959 -0.6792 HC 8 LYS 0.062100
124 HD3 -3.5281 7.1140 -0.9455 HC 8 LYS 0.062100
125 CE -4.0177 8.5353 -2.4683 CT 8 LYS -0.014300
126 HE2 -5.0453 8.3109 -2.1819 HP 8 LYS 0.113500
127 HE3 -3.8790 8.1047 -3.4610 HP 8 LYS 0.113500
128 NZ -3.9306 10.0025 -2.5051 N3 8 LYS -0.385400
129 HZ1 -3.0491 10.0967 -2.9903 H 8 LYS 0.340000
130 HZ2 -4.6267 10.3234 -3.1636 H 8 LYS 0.340000
131 HZ3 -3.9142 10.4848 -1.6174 H 8 LYS 0.340000
132 C 0.2242 5.0035 -2.4797 C 8 LYS 0.734100
133 O 0.8130 5.1812 -3.5436 O 8 LYS -0.589400
134 N -0.8230 4.1756 -2.4547 N 9 TRP -0.415700
135 H -1.2012 4.1965 -1.5188 H 9 TRP 0.271900
136 CA -1.4038 3.2179 -3.3739 CT 9 TRP -0.027500
137 HA -1.9396 3.7970 -4.1272 H1 9 TRP 0.112300
138 CB -0.2076 2.5638 -4.0587 CT 9 TRP -0.005000
139 HB2 0.2436 1.7843 -3.4448 HC 9 TRP 0.033900
140 HB3 0.4295 3.3586 -4.4472 HC 9 TRP 0.033900
141 CG -0.4600 2.0121 -5.4250 C* 9 TRP -0.141500
142 CD1 -0.4936 0.7392 -5.8790 CW 9 TRP -0.163800
143 HD1 -0.1884 -0.0643 -5.2257 H4 9 TRP 0.206200
144 NE1 -0.8495 0.6256 -7.2076 NA 9 TRP -0.341800
145 HE1 -1.0944 -0.2089 -7.7220 H 9 TRP 0.341200
146 CE2 -0.9043 1.9083 -7.7137 CN 9 TRP 0.138000
147 CZ2 -1.0684 2.3608 -9.0287 CA 9 TRP -0.260100
148 HZ2 -1.2092 1.6907 -9.8633 HA 9 TRP 0.157200
149 CH2 -1.2115 3.7289 -9.2847 CA 9 TRP -0.113400
150 HH2 -1.4521 4.0331 -10.2930 HA 9 TRP 0.141700
151 CZ3 -1.0845 4.6054 -8.2003 CA 9 TRP -0.197200
152 HZ3 -1.0708 5.6647 -8.4118 HA 9 TRP 0.144700
153 CE3 -0.7727 4.1666 -6.9077 CA 9 TRP -0.238700
154 HE3 -0.4831 4.8540 -6.1269 HA 9 TRP 0.170000
155 CD2 -0.6137 2.7964 -6.6454 CB 9 TRP 0.124300
156 C -2.2547 2.2350 -2.5823 C 9 TRP 0.597300
157 O -2.1834 2.0852 -1.3649 O 9 TRP -0.567900
158 N -3.1749 1.5170 -3.2302 N 10 THR -0.415700
159 H -3.4337 1.8084 -4.1609 H 10 THR 0.271900
160 CA -4.0722 0.6564 -2.4853 CT 10 THR -0.038900
161 HA -4.3689 1.0165 -1.5002 H1 10 THR 0.100700
162 CB -5.3477 0.4913 -3.3078 CT 10 THR 0.365400
163 HB -5.1034 0.4108 -4.3678 H1 10 THR 0.004300
164 CG2 -6.2005 -0.7307 -2.9821 CT 10 THR -0.243800
165 HG21 -7.1436 -0.6981 -3.5274 HC 10 THR 0.064200
166 HG22 -5.6544 -1.5731 -3.4071 HC 10 THR 0.064200
167 HG23 -6.2200 -0.8274 -1.8957 HC 10 THR 0.064200
168 OG1 -6.2471 1.5753 -3.2564 OH 10 THR -0.676100
169 HG1 -6.8899 1.5418 -3.9690 HO 10 THR 0.410200
170 C -3.3982 -0.6986 -2.3275 C 10 THR 0.597300
171 O -2.7244 -1.2596 -3.1891 O 10 THR -0.567900
172 N -3.5969 -1.2805 -1.1433 N 11 TRP -0.415700
173 H -4.3130 -0.9388 -0.5181 H 11 TRP 0.271900
174 CA -2.8619 -2.4212 -0.6352 CT 11 TRP -0.027500
175 HA -3.1797 -2.5727 0.3969 H1 11 TRP 0.112300
176 CB -3.1361 -3.5963 -1.5682 CT 11 TRP -0.005000
177 HB2 -2.9915 -3.3185 -2.6128 HC 11 TRP 0.033900
178 HB3 -4.1595 -3.9067 -1.3570 HC 11 TRP 0.033900
179 CG -2.2373 -4.7834 -1.4313 C* 11 TRP -0.141500
180 CD1 -2.3217 -5.8174 -0.5641 CW 11 TRP -0.163800
181 HD1 -3.1017 -5.9605 0.1692 H4 11 TRP 0.206200
182 NE1 -1.4313 -6.8487 -0.7867 NA 11 TRP -0.341800
183 HE1 -1.4963 -7.7879 -0.4194 H 11 TRP 0.341200
184 CE2 -0.4363 -6.3609 -1.6086 CN 11 TRP 0.138000
185 CZ2 0.8923 -6.7498 -1.8183 CA 11 TRP -0.260100
186 HZ2 1.2730 -7.5708 -1.2288 HA 11 TRP 0.157200
187 CH2 1.7461 -6.0592 -2.6872 CA 11 TRP -0.113400
188 HH2 2.8028 -6.2729 -2.7461 HA 11 TRP 0.141700
189 CZ3 1.1415 -4.9635 -3.3157 CA 11 TRP -0.197200
190 HZ3 1.7435 -4.3679 -3.9846 HA 11 TRP 0.144700
191 CE3 -0.1210 -4.4673 -2.9693 CA 11 TRP -0.238700
192 HE3 -0.5364 -3.5664 -3.3963 HA 11 TRP 0.170000
193 CD2 -0.9580 -5.1162 -2.0474 CB 11 TRP 0.124300
194 C -1.4109 -1.9611 -0.6218 C 11 TRP 0.597300
195 O -0.4506 -2.7067 -0.8046 O 11 TRP -0.567900
196 N -1.2445 -0.6734 -0.3124 N 12 LYS -0.347900
197 H -1.9605 -0.0587 -0.6707 H 12 LYS 0.274700
198 CA 0.0000 0.0000 0.0000 CT 12 LYS -0.240000
199 HA -0.2313 1.0140 0.3248 H1 12 LYS 0.142600
200 CB 0.6447 -0.6930 1.1967 CT 12 LYS -0.009400
201 HB2 1.6960 -0.4693 1.3765 HC 12 LYS 0.036200
202 HB3 0.5024 -1.7716 1.1289 HC 12 LYS 0.036200
203 CG -0.0692 -0.3678 2.5053 CT 12 LYS 0.018700
204 HG2 -1.0799 -0.7751 2.4858 HC 12 LYS 0.010300
205 HG3 -0.0154 0.6832 2.7877 HC 12 LYS 0.010300
206 CD 0.7135 -1.1836 3.5308 CT 12 LYS -0.047900
207 HD2 1.6320 -0.6902 3.8478 HC 12 LYS 0.062100
208 HD3 0.8521 -2.2077 3.1853 HC 12 LYS 0.062100
209 CE -0.2214 -1.2510 4.7357 CT 12 LYS -0.014300
210 HE2 -1.2166 -1.6376 4.5166 HP 12 LYS 0.113500
211 HE3 -0.3012 -0.2260 5.0960 HP 12 LYS 0.113500
212 NZ 0.2548 -2.1255 5.8179 N3 12 LYS -0.385400
213 HZ1 0.3756 -3.0777 5.5020 H 12 LYS 0.340000
214 HZ2 1.1203 -1.8231 6.2402 H 12 LYS 0.340000
215 HZ3 -0.4688 -2.0496 6.5192 H 12 LYS 0.340000
216 C 1.0804 -0.0690 -1.0695 C 12 LYS 0.734100
217 O 1.1501 0.9513 -1.7510 O 12 LYS -0.589400
218 N 1.6662 -1.2598 -1.2200 N 13 NME -0.415700
219 H 1.4848 -2.0519 -0.6197 H 13 NME 0.271900
220 CH3 2.7148 -1.5061 -2.1893 CT 13 NME -0.149000
221 HH31 2.6390 -0.9177 -3.1031 H1 13 NME 0.097600
222 HH32 3.6862 -1.1227 -1.8772 H1 13 NME 0.097600
223 HH33 2.9030 -2.5684 -2.3470 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 **** ****
|
