Have a look into
http://www.tripos.com/data/support/mol2.pdf
Basically your file is fine although I wonder why it is important to you to save this in mol2 format
________________________________________
From: jacob wick [jacobwick.la.gmail.com]
Sent: 20 March 2015 07:17
To: AMBER Mailing List
Subject: [AMBER] loading molecule in xleap and saving it in mol2 format
Hi everybody,
I have downloaded a DNA pdb and then loaded it in xleap:
xleap
>source leaprc.gaff
>source leaprc.ff99bsc0
>v = loadpdb dna.pdb
>savemol2 v dnamol.mol2 0
>quit
I am getting file as in the format:
.<TRIPOS>MOLECULE
default_name
758 816 24 0 1
SMALL
USER_CHARGES
.<TRIPOS>ATOM
1 HO5' 18.422427 34.965199 25.873245 HO 1 DC5 0.4422 ****
2 O5' 18.935000 34.195000 25.617000 OH 1 DC5 -0.6318 ****
3 C5' 19.130000 33.921000 24.219000 CI 1 DC5 -0.0069 ****
4 H5' 19.681116 34.758435 23.791129 H1 1 DC5 0.0754 ****
5 H5'' 18.196112 33.784727 23.673671 H1 1 DC5 0.0754 ****
6 C4' 19.961000 32.668000 24.100000 CT 1 DC5 0.1629 ****
7 H4' 20.900244 32.869709 24.615009 H1 1 DC5 0.1176 ****
8 O4' 19.360000 31.583000 24.852000 OS 1 DC5 -0.3691 ****
9 C1' 19.231000 30.482000 23.944000 CT 1 DC5 -0.0116 ****
10 H1' 20.082178 29.813481 24.073147 H2 1 DC5 0.1963 ****
11 N1 18.070000 29.661000 24.380000 N* 1 DC5 -0.0339 ****
12 C6 16.843000 30.171000 24.101000 CM 1 DC5 -0.0183 ****
13 H6 16.710889 31.120294 23.603219 H4 1 DC5 0.2293 ****
14 C5 15.719000 29.442000 24.471000 CM 1 DC5 -0.5222 ****
15 H5 14.732305 29.820505 24.204039 HA 1 DC5 0.1863 ****
16 C4 15.917000 28.226000 25.120000 CA 1 DC5 0.8439 ****
17 N4 14.828000 27.477000 25.444000 N2 1 DC5 -0.9773 ****
18 H41 14.986272 26.597365 25.914418 H 1 DC5 0.4314 ****
19 H42 13.899717 27.802766 25.215382 H 1 DC5 0.4314 ****
20 N3 17.143000 27.761000 25.377000 NC 1 DC5 -0.7748 ****
21 C2 18.224000 28.454000 25.015000 C 1 DC5 0.7959 ****
22 O2 19.360000 28.014000 25.214000 O 1 DC5 -0.6548 ****
23 C3' 20.172000 32.122000 22.694000 CT 1 DC5 0.0713 ****
24 H3' 20.169473 32.784737 21.828625 H1 1 DC5 0.0985 ****
25 C2' 18.948000 31.223000 22.647000 CT 1 DC5 -0.0854 ****
26 H2' 18.110013 31.771476 22.216824 HC 1 DC5 0.0718 ****
27 H2'' 19.162448 30.348173 22.033169 HC 1 DC5 0.0718 ****
28 O3' 21.350000 31.325000 22.681000 OS 1 DC5 -0.5232 ****
29 P 22.409000 31.286000 21.483000 P 2 DG 1.1659 ****
30 OP1 23.536000 32.157000 21.851000 O2 2 DG -0.7761 ****
31 OP2 21.822000 31.459000 20.139000 O2 2 DG -0.7761 ****
32 O5' 22.840000 29.751000 21.498000 OS 2 DG -0.4954 ****
33 C5' 23.543000 29.175000 22.594000 CI 2 DG -0.0069 ****
34 H5' 23.017271 29.357893 23.531155 H1 2 DG 0.0754 ****
35 H5'' 24.583033 29.485241 22.694906 H1 2 DG 0.0754 ****
36 C4' 23.494000 27.709000 22.279000 CT 2 DG 0.1629 ****
37 H4' 24.181933 27.172157 22.932182 H1 2 DG 0.1176 ****
38 O4' 22.193000 27.252000 22.674000 OS 2 DG -0.3691 ****
39 C1' 21.721000 26.304000 21.716000 CT 2 DG 0.0358 ****
40 H1' 21.874817 25.256807 21.976434 H2 2 DG 0.1746 ****
41 N9 20.237000 26.470000 21.780000 N* 2 DG 0.0577 ****
42 C8 19.526000 27.584000 21.429000 CK 2 DG 0.0736 ****
43 H8 20.023826 28.455835 21.030911 H5 2 DG 0.1997 ****
44 N7 18.207000 27.455000 21.636000 NB 2 DG -0.5725 ****
45 C5 18.083000 26.212000 22.142000 CB 2 DG 0.1991 ****
46 C6 16.904000 25.525000 22.545000 C 2 DG 0.4918 ****
47 O6 15.739000 25.916000 22.518000 O 2 DG -0.5699 ****
48 N1 17.197000 24.279000 23.037000 NA 2 DG -0.5053 ****
49 H1 16.412606 23.729763 23.325207 H 2 DG 0.3520 ****
50 C2 18.434000 23.717000 23.155000 CA 2 DG 0.7432 ****
51 N2 18.508000 22.456000 23.668000 N2 2 DG -0.9230 ****
52 H21 17.739518 21.883548 23.987116 H 2 DG 0.4235 ****
53 H22 19.432258 22.058492 23.756516 H 2 DG 0.4235 ****
54 N3 19.537000 24.360000 22.770000 NC 2 DG -0.6636 ****
55 C4 19.290000 25.594000 22.274000 CB 2 DG 0.1814 ****
56 C3' 23.693000 27.325000 20.807000 CT 2 DG 0.0713 ****
57 H3' 23.993018 28.173050 20.191452 H1 2 DG 0.0985 ****
58 C2' 22.273000 26.885000 20.416000 CT 2 DG -0.0854 ****
59 H2' 21.911042 27.508489 19.598475 HC 2 DG 0.0718 ****
60 H2'' 22.289809 25.842734 20.097410 HC 2 DG 0.0718 ****
61 O3' 24.723000 26.320000 20.653000 OS 2 DG -0.5232 ****
62 P 25.064000 25.621000 19.252000 P 3 DC 1.1659 ****
63 OP1 26.506000 25.316000 19.220000 O2 3 DC -0.7761 ****
64 OP2 24.559000 26.412000 18.115000 O2 3 DC -0.7761 ****
65 O5' 24.260000 24.246000 19.327000 OS 3 DC -0.4954 ****
66 C5' 24.584000 23.285000 20.335000 CI 3 DC -0.0069 ****
67 H5' 24.563520 23.730389 21.329640 H1 3 DC 0.0754 ****
68 H5'' 25.558041 22.827211 20.162447 H1 3 DC 0.0754 ****
69 C4' 23.523000 22.233000 20.245000 CT 3 DC 0.1629 ****
70 H4' 23.621553 21.522524 21.065738 H1 3 DC 0.1176 ****
71 O4' 22.256000 22.844000 20.453000 OS 3 DC -0.3691 ****
72 C1' 21.278000 21.966000 19.909000 CT 3 DC -0.0116 ****
73 H1' 20.814716 21.327896 20.661523 H2 3 DC 0.1963 ****
74 N1 20.196000 22.889000 19.521000 N* 3 DC -0.0339 ****
75 C6 20.537000 24.048000 18.899000 CM 3 DC -0.0183 ****
76 H6 21.558366 24.296804 18.651397 H4 3 DC 0.2293 ****
77 C5 19.526000 24.945000 18.571000 CM 3 DC -0.5222 ****
78 H5 19.795433 25.893959 18.107337 HA 3 DC 0.1863 ****
79 C4 18.217000 24.603000 18.897000 CA 3 DC 0.8439 ****
80 N4 17.221000 25.499000 18.629000 N2 3 DC -0.9773 ****
81 H41 16.276105 25.236960 18.871093 H 3 DC 0.4314 ****
82 H42 17.437697 26.388830 18.203151 H 3 DC 0.4314 ****
83 N3 17.935000 23.447000 19.502000 NC 3 DC -0.7748 ****
84 C2 18.909000 22.584000 19.816000 C 3 DC 0.7959 ****
85 O2 18.685000 21.512000 20.382000 O 3 DC -0.6548 ****
86 C3' 23.424000 21.557000 18.903000 CT 3 DC 0.0713 ****
87 H3' 23.860743 22.165112 18.110816 H1 3 DC 0.0985 ****
88 C2' 21.930000 21.406000 18.661000 CT 3 DC -0.0854 ****
89 H2' 21.728415 21.450774 17.590739 HC 3 DC 0.0718 ****
90 H2'' 21.592889 20.446779 19.053875 HC 3 DC 0.0718 ****
91 O3' 24.121000 20.309000 18.928000 OS 3 DC -0.5232 ****
92 P 24.249000 19.412000 17.617000 P 4 DG 1.1659 ****
93 OP1 25.420000 18.535000 17.765000 O2 4 DG -0.7761 ****
94 OP2 24.208000 20.296000 16.440000 O2 4 DG -0.7761 ****
95 O5' 22.931000 18.537000 17.670000 OS 4 DG -0.4954 ****
96 C5' 22.714000 17.625000 18.753000 CI 4 DG -0.0069 ****
97 H5' 22.667943 18.173673 19.693711 H1 4 DG 0.0754 ****
98 H5'' 23.492191 16.864245 18.814418 H1 4 DG 0.0754 ****
99 C4' 21.393000 16.960000 18.505000 CT 4 DG 0.1629 ****
100 H4' 21.156147 16.323814 19.357800 H1 4 DG 0.1176 ****
101 O4' 20.353000 17.952000 18.496000 OS 4 DG -0.3691 ****
102 C1' 19.716000 17.901000 17.218000 CT 4 DG 0.0358 ****
103 H1' 18.770688 17.366939 17.314244 H2 4 DG 0.1746 ****
104 N9 19.305000 19.281000 16.869000 N* 4 DG 0.0577 ****
105 C8 20.017000 20.263000 16.232000 CK 4 DG 0.0736 ****
106 H8 21.034381 20.099190 15.908729 H5 4 DG 0.1997 ****
107 N7 19.313000 21.394000 16.077000 NB 4 DG -0.5725 ****
108 C5 18.121000 21.100000 16.635000 CB 4 DG 0.1991 ****
109 C6 16.952000 21.904000 16.749000 C 4 DG 0.4918 ****
110 O6 16.769000 23.057000 16.368000 O 4 DG -0.5699 ****
111 N1 15.933000 21.214000 17.352000 NA 4 DG -0.5053 ****
112 H1 15.065332 21.705098 17.429286 H 4 DG 0.3520 ****
113 C2 15.972000 19.930000 17.816000 CA 4 DG 0.7432 ****
114 N2 14.831000 19.416000 18.353000 N2 4 DG -0.9230 ****
115 H21 13.944038 19.886974 18.460625 H 4 DG 0.4235 ****
116 H22 14.882093 18.468303 18.698486 H 4 DG 0.4235 ****
117 N3 17.068000 19.179000 17.717000 NC 4 DG -0.6636 ****
118 C4 18.084000 19.825000 17.121000 CB 4 DG 0.1814 ****
119 C3' 21.264000 16.229000 17.176000 CT 4 DG 0.0713 ****
120 H3' 22.186550 15.811474 16.772673 H1 4 DG 0.0985 ****
121 C2' 20.793000 17.368000 16.288000 CT 4 DG -0.0854 ****
122 H2' 21.629365 17.735633 15.693492 HC 4 DG 0.0718 ****
123 H2'' 20.005679 17.010364 15.624432 HC 4 DG 0.0718 ****
124 O3' 20.284000 15.214000 17.238000 OS 4 DG -0.5232 ****
125 P 20.356000 13.969000 16.245000 P 5 DA 1.1659 ****
126 OP1 21.116000 12.891000 16.892000 O2 5 DA -0.7761 ****
127 OP2 20.837000 14.423000 14.910000 O2 5 DA -0.7761 ****
128 O5' 18.810000 13.581000 16.161000 OS 5 DA -0.4954 ****
129 C5' 18.015000 13.569000 17.362000 CI 5 DA -0.0069 ****
130 H5' 18.437763 14.224504 18.123371 H1 5 DA 0.0754 ****
131 H5'' 17.902844 12.564391 17.769777 H1 5 DA 0.0754 ****
132 C4' 16.672000 14.088000 16.957000 CT 5 DA 0.1629 ****
133 H4' 16.013185 14.136602 17.824006 H1 5 DA 0.1176 ****
134 O4' 16.842000 15.447000 16.561000 OS 5 DA -0.3691 ****
135 C1' 15.851000 15.732000 15.569000 CT 5 DA 0.0431 ****
136 H1' 14.855679 16.058365 15.870532 H2 5 DA 0.1838 ****
137 N9 16.391000 16.916000 14.867000 N* 5 DA -0.0268 ****
138 C8 17.658000 17.103000 14.382000 CK 5 DA 0.1607 ****
139 H8 18.366755 16.288625 14.352643 H5 5 DA 0.1877 ****
140 N7 17.863000 18.346000 13.913000 NB 5 DA -0.6175 ****
141 C5 16.673000 18.953000 14.098000 CB 5 DA 0.0725 ****
142 C6 16.230000 20.279000 13.819000 CA 5 DA 0.6897 ****
143 N6 17.045000 21.222000 13.268000 N2 5 DA -0.9123 ****
144 H61 16.691907 22.150601 13.085990 H 5 DA 0.4167 ****
145 H62 18.002131 20.992307 13.041636 H 5 DA 0.4167 ****
146 N1 14.966000 20.578000 14.118000 NC 5 DA -0.7624 ****
147 C2 14.178000 19.652000 14.669000 CQ 5 DA 0.5716 ****
148 H2 13.154697 19.888684 14.920459 H5 5 DA 0.0598 ****
149 N3 14.463000 18.392000 14.984000 NC 5 DA -0.7417 ****
150 C4 15.750000 18.110000 14.661000 CB 5 DA 0.3800 ****
151 C3' 16.019000 13.393000 15.764000 CT 5 DA 0.0713 ****
152 H3' 16.656633 12.583187 15.409420 H1 5 DA 0.0985 ****
153 C2' 15.952000 14.498000 14.696000 CT 5 DA -0.0854 ****
154 H2' 16.443045 14.154336 13.785577 HC 5 DA 0.0718 ****
155 H2'' 14.909674 14.732294 14.479753 HC 5 DA 0.0718 ****
156 O3' 14.762000 12.796000 16.120000 OS 5 DA -0.5232 ****
157 P 13.866000 12.006000 15.063000 P 6 DA 1.1659 ****
158 OP1 13.028000 11.039000 15.800000 O2 6 DA -0.7761 ****
159 OP2 14.715000 11.499000 13.968000 O2 6 DA -0.7761 ****
160 O5' 12.879000 13.111000 14.480000 OS 6 DA -0.4954 ****
161 C5' 11.802000 13.597000 15.290000 CI 6 DA -0.0069 ****
162 H5' 12.146267 14.079958 16.204512 H1 6 DA 0.0754 ****
163 H5'' 11.102549 12.799853 15.541846 H1 6 DA 0.0754 ****
164 C4' 11.111000 14.603000 14.435000 CT 6 DA 0.1629 ****
165 H4' 10.466270 15.255716 15.023545 H1 6 DA 0.1176 ****
166 O4' 12.152000 15.460000 13.962000 OS 6 DA -0.3691 ****
167 C1' 11.699000 15.974000 12.719000 CT 6 DA 0.0431 ****
168 H1' 11.012466 16.820578 12.710302 H2 6 DA 0.1838 ****
169 N9 12.918000 16.526000 12.078000 N* 6 DA -0.0268 ****
170 C8 14.115000 15.899000 11.868000 CK 6 DA 0.1607 ****
171 H8 14.230900 14.842628 12.060478 H5 6 DA 0.1877 ****
172 N7 15.049000 16.714000 11.356000 NB 6 DA -0.6175 ****
173 C5 14.416000 17.901000 11.246000 CB 6 DA 0.0725 ****
174 C6 14.873000 19.187000 10.815000 CA 6 DA 0.6897 ****
175 N6 16.161000 19.418000 10.427000 N2 6 DA -0.9123 ****
176 H61 16.440936 20.341815 10.129841 H 6 DA 0.4167 ****
177 H62 16.834187 18.665127 10.437039 H 6 DA 0.4167 ****
178 N1 13.999000 20.191000 10.852000 NC 6 DA -0.7624 ****
179 C2 12.753000 19.962000 11.272000 CQ 6 DA 0.5716 ****
180 H2 12.030988 20.764808 11.296440 H5 6 DA 0.0598 ****
181 N3 12.210000 18.824000 11.698000 NC 6 DA -0.7417 ****
182 C4 13.116000 17.823000 11.657000 CB 6 DA 0.3800 ****
183 C3' 10.417000 14.070000 13.187000 CT 6 DA 0.0713 ****
184 H3' 10.498655 12.984098 13.139583 H1 6 DA 0.0985 ****
185 C2' 11.240000 14.692000 12.061000 CT 6 DA -0.0854 ****
186 H2' 11.616429 13.904768 11.407804 HC 6 DA 0.0718 ****
187 H2'' 10.612822 15.372404 11.484981 HC 6 DA 0.0718 ****
188 O3' 9.007000 14.369000 13.181000 OS 6 DA -0.5232 ****
189 P 8.081000 14.050000 11.915000 P 7 DT 1.1659 ****
190 OP1 6.668000 13.960000 12.342000 O2 7 DT -0.7761 ****
191 OP2 8.600000 12.894000 11.137000 O2 7 DT -0.7761 ****
192 O5' 8.239000 15.387000 11.076000 OS 7 DT -0.4954 ****
193 C5' 7.907000 16.635000 11.686000 CI 7 DT -0.0069 ****
194 H5' 8.514315 16.890886 12.554211 H1 7 DT 0.0754 ****
195 H5'' 6.852248 16.665795 11.959224 H1 7 DT 0.0754 ****
196 C4' 8.162000 17.628000 10.598000 CT 7 DT 0.1629 ****
197 H4' 7.990467 18.656840 10.914488 H1 7 DT 0.1176 ****
198 O4' 9.543000 17.580000 10.279000 OS 7 DT -0.3691 ****
199 C1' 9.644000 18.209000 9.019000 CT 7 DT 0.0680 ****
200 H1' 9.625895 19.298791 9.030285 H2 7 DT 0.1804 ****
201 N1 11.021000 17.903000 8.565000 N* 7 DT -0.0239 ****
202 C6 11.465000 16.616000 8.594000 CM 7 DT -0.2209 ****
203 H6 10.805347 15.801078 8.853152 H4 7 DT 0.2607 ****
204 C5 12.781000 16.325000 8.235000 CM 7 DT 0.0025 ****
205 C7 13.269000 14.902000 8.236000 CT 7 DT -0.2269 ****
206 H71 12.672308 14.312232 7.540132 HC 7 DT 0.0770 ****
207 H72 14.314781 14.875771 7.929807 HC 7 DT 0.0770 ****
208 H73 13.174000 14.485474 9.238787 HC 7 DT 0.0770 ****
209 C4 13.633000 17.372000 7.882000 C 7 DT 0.5194 ****
210 O4 14.830000 17.222000 7.619000 O 7 DT -0.5563 ****
211 N3 13.119000 18.641000 7.852000 NA 7 DT -0.4340 ****
212 H3 13.752458 19.485972 7.582085 H 7 DT 0.3420 ****
213 C2 11.822000 18.923000 8.176000 C 7 DT 0.5677 ****
214 O2 11.383000 20.077000 8.143000 O 7 DT -0.5881 ****
215 C3' 7.461000 17.284000 9.296000 CT 7 DT 0.0713 ****
216 H3' 7.169731 16.233674 9.287299 H1 7 DT 0.0985 ****
217 C2' 8.532000 17.527000 8.223000 CT 7 DT -0.0854 ****
218 H2' 8.430572 16.783226 7.432676 HC 7 DT 0.0718 ****
219 H2'' 8.404946 18.524078 7.801345 HC 7 DT 0.0718 ****
220 O3' 6.251000 18.034000 9.162000 OS 7 DT -0.5232 ****
221 P 5.384000 17.990000 7.824000 P 8 DT 1.1659 ****
222 OP1 4.025000 18.444000 8.180000 O2 8 DT -0.7761 ****
223 OP2 5.458000 16.668000 7.160000 O2 8 DT -0.7761 ****
224 O5' 6.086000 19.118000 6.927000 OS 8 DT -0.4954 ****
225 C5' 6.146000 20.478000 7.418000 CI 8 DT -0.0069 ****
226 H5' 6.587182 20.560524 8.411302 H1 8 DT 0.0754 ****
227 H5'' 5.144845 20.908900 7.428734 H1 8 DT 0.0754 ****
228 C4' 6.995000 21.229000 6.438000 CT 8 DT 0.1629 ****
229 H4' 7.337851 22.187847 6.826799 H1 8 DT 0.1176 ****
230 O4' 8.188000 20.458000 6.284000 OS 8 DT -0.3691 ****
231 C1' 8.736000 20.855000 5.034000 CT 8 DT 0.0680 ****
232 H1' 9.247766 21.815052 4.966950 H2 8 DT 0.1804 ****
233 N1 9.823000 19.876000 4.759000 N* 8 DT -0.0239 ****
234 C6 9.545000 18.548000 4.904000 CM 8 DT -0.2209 ****
235 H6 8.545952 18.197362 5.116973 H4 8 DT 0.2607 ****
236 C5 10.569000 17.611000 4.765000 CM 8 DT 0.0025 ****
237 C7 10.261000 16.140000 4.896000 CT 8 DT -0.2269 ****
238 H71 9.532900 15.851778 4.137779 HC 8 DT 0.0770 ****
239 H72 11.175571 15.563122 4.758627 HC 8 DT 0.0770 ****
240 H73 9.851673 15.940754 5.886379 HC 8 DT 0.0770 ****
241 C4 11.876000 18.060000 4.551000 C 8 DT 0.5194 ****
242 O4 12.858000 17.317000 4.503000 O 8 DT -0.5563 ****
243 N3 12.094000 19.403000 4.412000 NA 8 DT -0.4340 ****
244 H3 13.102468 19.795485 4.281427 H 8 DT 0.3420 ****
245 C2 11.086000 20.316000 4.494000 C 8 DT 0.5677 ****
246 O2 11.324000 21.516000 4.389000 O 8 DT -0.5881 ****
247 C3' 6.418000 21.332000 5.029000 CT 8 DT 0.0713 ****
248 H3' 5.527963 20.703653 4.995654 H1 8 DT 0.0985 ****
249 C2' 7.513000 20.718000 4.139000 CT 8 DT -0.0854 ****
250 H2' 7.056767 20.045777 3.412318 HC 8 DT 0.0718 ****
251 H2'' 8.043874 21.512665 3.614804 HC 8 DT 0.0718 ****
252 O3' 5.967000 22.667000 4.696000 OS 8 DT -0.5232 ****
253 P 5.531000 23.071000 3.209000 P 9 DC 1.1659 ****
254 OP1 4.648000 24.244000 3.269000 O2 9 DC -0.7761 ****
255 OP2 5.010000 21.905000 2.470000 O2 9 DC -0.7761 ****
256 O5' 6.926000 23.547000 2.611000 OS 9 DC -0.4954 ****
257 C5' 7.636000 24.627000 3.249000 CI 9 DC -0.0069 ****
258 H5' 7.898922 24.342804 4.267923 H1 9 DC 0.0754 ****
259 H5'' 7.054738 25.548886 3.267993 H1 9 DC 0.0754 ****
260 C4' 8.897000 24.853000 2.457000 CT 9 DC 0.1629 ****
261 H4' 9.534285 25.553267 2.996994 H1 9 DC 0.1176 ****
262 O4' 9.638000 23.627000 2.448000 OS 9 DC -0.3691 ****
263 C1' 10.241000 23.483000 1.157000 CT 9 DC -0.0116 ****
264 H1' 11.221830 23.946727 1.051983 H2 9 DC 0.1963 ****
265 N1 10.524000 22.022000 1.015000 N* 9 DC -0.0339 ****
266 C6 9.499000 21.133000 1.167000 CM 9 DC -0.0183 ****
267 H6 8.469602 21.439950 1.278903 H4 9 DC 0.2293 ****
268 C5 9.803000 19.775000 1.177000 CM 9 DC -0.5222 ****
269 H5 8.988117 19.058512 1.280495 HA 9 DC 0.1863 ****
270 C4 11.141000 19.395000 1.046000 CA 9 DC 0.8439 ****
271 N4 11.461000 18.075000 1.089000 N2 9 DC -0.9773 ****
272 H41 12.434644 17.824545 0.992098 H 9 DC 0.4314 ****
273 H42 10.738987 17.379916 1.214127 H 9 DC 0.4314 ****
274 N3 12.106000 20.297000 0.873000 NC 9 DC -0.7748 ****
275 C2 11.814000 21.603000 0.840000 C 9 DC 0.7959 ****
276 O2 12.691000 22.447000 0.670000 O 9 DC -0.6548 ****
277 C3' 8.717000 25.240000 0.998000 CT 9 DC 0.0713 ****
278 H3' 7.673304 25.468165 0.781808 H1 9 DC 0.0985 ****
279 C2' 9.126000 23.965000 0.253000 CT 9 DC -0.0854 ****
280 H2' 8.273373 23.581780 -0.307597 HC 9 DC 0.0718 ****
281 H2'' 9.940603 24.191074 -0.435049 HC 9 DC 0.0718 ****
282 O3' 9.470000 26.414000 0.667000 OS 9 DC -0.5232 ****
283 P 9.055000 27.333000 -0.581000 P 10 DG 1.1659 ****
284 OP1 9.496000 28.717000 -0.258000 O2 10 DG -0.7761 ****
285 OP2 7.632000 27.106000 -0.947000 O2 10 DG -0.7761 ****
286 O5' 9.954000 26.765000 -1.771000 OS 10 DG -0.4954 ****
287 C5' 11.382000 26.940000 -1.720000 CI 10 DG -0.0069 ****
288 H5' 11.777111 26.618625 -0.756306 H1 10 DG 0.0754 ****
289 H5'' 11.653190 27.981234 -1.894323 H1 10 DG 0.0754 ****
290 C4' 11.972000 26.090000 -2.802000 CT 10 DG 0.1629 ****
291 H4' 13.052087 26.234203 -2.828784 H1 10 DG 0.1176 ****
292 O4' 11.802000 24.724000 -2.404000 OS 10 DG -0.3691 ****
293 C1' 11.429000 24.028000 -3.587000 CT 10 DG 0.0358 ****
294 H1' 12.321420 23.781731 -4.162358 H2 10 DG 0.1746 ****
295 N9 10.890000 22.713000 -3.200000 N* 10 DG 0.0577 ****
296 C8 9.616000 22.315000 -2.910000 CK 10 DG 0.0736 ****
297 H8 8.789799 23.010312 -2.928330 H5 10 DG 0.1997 ****
298 N7 9.541000 21.009000 -2.613000 NB 10 DG -0.5725 ****
299 C5 10.818000 20.588000 -2.718000 CB 10 DG 0.1991 ****
300 C6 11.376000 19.292000 -2.511000 C 10 DG 0.4918 ****
301 O6 10.813000 18.252000 -2.179000 O 10 DG -0.5699 ****
302 N1 12.729000 19.299000 -2.720000 NA 10 DG -0.5053 ****
303 H1 13.192550 18.424504 -2.577254 H 10 DG 0.3520 ****
304 C2 13.498000 20.365000 -3.082000 CA 10 DG 0.7432 ****
305 N2 14.834000 20.169000 -3.237000 N2 10 DG -0.9230 ****
306 H21 15.341538 19.306358 -3.101520 H 10 DG 0.4235 ****
307 H22 15.381350 20.977056 -3.496912 H 10 DG 0.4235 ****
308 N3 12.982000 21.573000 -3.267000 NC 10 DG -0.6636 ****
309 C4 11.656000 21.601000 -3.061000 CB 10 DG 0.1814 ****
310 C3' 11.327000 26.178000 -4.188000 CT 10 DG 0.0713 ****
311 H3' 10.733263 27.077860 -4.348709 H1 10 DG 0.0985 ****
312 C2' 10.414000 24.962000 -4.186000 CT 10 DG -0.0854 ****
313 H2' 9.379410 25.283996 -4.067501 HC 10 DG 0.0718 ****
314 H2'' 10.521169 24.424993 -5.128464 HC 10 DG 0.0718 ****
315 O3' 12.311000 26.096000 -5.214000 OS 10 DG -0.5232 ****
316 P 12.763000 27.421000 -5.980000 P 11 DC 1.1659 ****
317 OP1 12.796000 28.572000 -5.049000 O2 11 DC -0.7761 ****
318 OP2 11.886000 27.542000 -7.164000 O2 11 DC -0.7761 ****
319 O5' 14.272000 27.086000 -6.366000 OS 11 DC -0.4954 ****
320 C5' 15.275000 27.108000 -5.318000 CI 11 DC -0.0069 ****
321 H5' 14.783650 27.013567 -4.349621 H1 11 DC 0.0754 ****
322 H5'' 15.840042 28.039599 -5.348839 H1 11 DC 0.0754 ****
323 C4' 16.222000 25.946000 -5.510000 CT 11 DC 0.1629 ****
324 H4' 16.904383 25.907753 -4.660888 H1 11 DC 0.1176 ****
325 O4' 15.443000 24.754000 -5.397000 OS 11 DC -0.3691 ****
326 C1' 15.856000 23.836000 -6.414000 CT 11 DC -0.0116 ****
327 H1' 16.627947 23.135126 -6.096238 H2 11 DC 0.1963 ****
328 N1 14.672000 22.975000 -6.637000 N* 11 DC -0.0339 ****
329 C6 13.470000 23.558000 -6.869000 CM 11 DC -0.0183 ****
330 H6 13.353456 24.626775 -6.971655 H4 11 DC 0.2293 ****
331 C5 12.348000 22.744000 -6.978000 CM 11 DC -0.5222 ****
332 H5 11.376655 23.211902 -7.138177 HA 11 DC 0.1863 ****
333 C4 12.515000 21.373000 -6.836000 CA 11 DC 0.8439 ****
334 N4 11.410000 20.574000 -6.872000 N2 11 DC -0.9773 ****
335 H41 11.546649 19.578769 -6.767395 H 11 DC 0.4314 ****
336 H42 10.493300 20.978340 -6.999558 H 11 DC 0.4314 ****
337 N3 13.723000 20.842000 -6.627000 NC 11 DC -0.7748 ****
338 C2 14.802000 21.628000 -6.529000 C 11 DC 0.7959 ****
339 O2 15.924000 21.178000 -6.314000 O 11 DC -0.6548 ****
340 C3' 16.942000 25.827000 -6.848000 CT 11 DC 0.0713 ****
341 H3' 16.885566 26.769613 -7.392422 H1 11 DC 0.0985 ****
342 C2' 16.118000 24.767000 -7.578000 CT 11 DC -0.0854 ****
343 H2' 15.629309 25.217331 -8.441992 HC 11 DC 0.0718 ****
344 H2'' 16.773354 23.961998 -7.910541 HC 11 DC 0.0718 ****
345 O3' 18.340000 25.511000 -6.701000 OS 11 DC -0.5232 ****
346 P 19.331000 25.774000 -7.925000 P 12 DG3 1.1659 ****
347 OP1 20.704000 25.976000 -7.408000 O2 12 DG3 -0.7761 ****
348 OP2 18.763000 26.851000 -8.758000 O2 12 DG3 -0.7761 ****
349 O5' 19.302000 24.412000 -8.763000 OS 12 DG3 -0.4954 ****
350 C5' 20.109000 23.284000 -8.359000 CI 12 DG3 -0.0069 ****
351 H5' 19.910375 22.968619 -7.334703 H1 12 DG3 0.0754 ****
352 H5'' 21.168419 23.515947 -8.468238 H1 12 DG3 0.0754 ****
353 C4' 19.748000 22.167000 -9.299000 CT 12 DG3 0.1629 ****
354 H4' 20.196731 21.234173 -8.957571 H1 12 DG3 0.1176 ****
355 O4' 18.350000 21.969000 -9.139000 OS 12 DG3 -0.3691 ****
356 C1' 17.965000 21.200000 -10.269000 CT 12 DG3 0.0358 ****
357 H1' 18.208946 20.146074 -10.135475 H2 12 DG3 0.1746 ****
358 N9 16.493000 21.220000 -10.265000 N* 12 DG3 0.0577 ****
359 C8 15.663000 22.289000 -10.478000 CK 12 DG3 0.0736 ****
360 H8 16.053655 23.273534 -10.688911 H5 12 DG3 0.1997 ****
361 N7 14.368000 21.958000 -10.390000 NB 12 DG3 -0.5725 ****
362 C5 14.388000 20.640000 -10.102000 CB 12 DG3 0.1991 ****
363 C6 13.301000 19.742000 -9.856000 C 12 DG3 0.4918 ****
364 O6 12.091000 19.967000 -9.857000 O 12 DG3 -0.5699 ****
365 N1 13.750000 18.466000 -9.625000 NA 12 DG3 -0.5053 ****
366 H1 13.038853 17.780453 -9.469135 H 12 DG3 0.3520 ****
367 C2 15.042000 18.043000 -9.605000 CA 12 DG3 0.7432 ****
368 N2 15.259000 16.717000 -9.406000 N2 12 DG3 -0.9230 ****
369 H21 14.560837 16.002308 -9.258066 H 12 DG3 0.4235 ****
370 H22 16.222817 16.415851 -9.384384 H 12 DG3 0.4235 ****
371 N3 16.061000 18.885000 -9.792000 NC 12 DG3 -0.6636 ****
372 C4 15.660000 20.156000 -10.027000 CB 12 DG3 0.1814 ****
373 C3' 19.921000 22.404000 -10.815000 CT 12 DG3 0.0713 ****
374 H3' 20.137346 23.456995 -10.995266 H1 12 DG3 0.0985 ****
375 C2' 18.535000 22.062000 -11.381000 CT 12 DG3 -0.0854 ****
376 H2' 18.228492 22.835587 -12.085070 HC 12 DG3 0.0718 ****
377 H2'' 18.578386 21.101182 -11.893881 HC 12 DG3 0.0718 ****
378 O3' 20.985000 21.635000 -11.401000 OH 12 DG3 -0.6549 ****
379 HO3' 21.109427 21.767806 -12.343592 HO 12 DG3 0.4396 ****
380 HO5' 6.504554 11.886876 -9.181946 HO 13 DC5 0.4422 ****
381 O5' 7.458000 11.884000 -9.070000 OH 13 DC5 -0.6318 ****
382 C5' 8.252000 10.968000 -9.854000 CI 13 DC5 -0.0069 ****
383 H5' 8.094865 11.232669 -10.899638 H1 13 DC5 0.0754 ****
384 H5'' 7.967839 9.927554 -9.696442 H1 13 DC5 0.0754 ****
385 C4' 9.714000 11.141000 -9.512000 CT 13 DC5 0.1629 ****
386 H4' 10.270663 10.464533 -10.160552 H1 13 DC5 0.1176 ****
387 O4' 10.144000 12.455000 -9.908000 OS 13 DC5 -0.3691 ****
388 C1' 10.896000 13.044000 -8.837000 CT 13 DC5 -0.0116 ****
389 H1' 11.979752 13.012233 -8.949126 H2 13 DC5 0.1963 ****
390 N1 10.575000 14.487000 -8.944000 N* 13 DC5 -0.0339 ****
391 C6 9.265000 14.824000 -9.080000 CM 13 DC5 -0.0183 ****
392 H6 8.471861 14.091917 -9.042797 H4 13 DC5 0.2293 ****
393 C5 8.939000 16.162000 -9.274000 CM 13 DC5 -0.5222 ****
394 H5 7.892051 16.433809 -9.408603 HA 13 DC5 0.1863 ****
395 C4 9.980000 17.088000 -9.334000 CA 13 DC5 0.8439 ****
396 N4 9.698000 18.395000 -9.589000 N2 13 DC5 -0.9773 ****
397 H41 10.471413 19.043468 -9.626700 H 13 DC5 0.4314 ****
398 H42 8.743219 18.691042 -9.733399 H 13 DC5 0.4314 ****
399 N3 11.246000 16.714000 -9.193000 NC 13 DC5 -0.7748 ****
400 C2 11.559000 15.430000 -9.006000 C 13 DC5 0.7959 ****
401 O2 12.725000 15.066000 -8.932000 O 13 DC5 -0.6548 ****
402 C3' 10.103000 10.989000 -8.055000 CT 13 DC5 0.0713 ****
403 H3' 9.322301 10.506322 -7.467096 H1 13 DC5 0.0985 ****
404 C2' 10.254000 12.437000 -7.607000 CT 13 DC5 -0.0854 ****
405 H2' 9.477374 12.675955 -6.880465 HC 13 DC5 0.0718 ****
406 H2'' 11.233678 12.576158 -7.149872 HC 13 DC5 0.0718 ****
407 O3' 11.293000 10.221000 -7.904000 OS 13 DC5 -0.5232 ****
408 P 11.602000 9.510000 -6.502000 P 14 DG 1.1659 ****
409 OP1 11.666000 8.032000 -6.664000 O2 14 DG -0.7761 ****
410 OP2 10.644000 10.010000 -5.494000 O2 14 DG -0.7761 ****
411 O5' 13.051000 10.094000 -6.177000 OS 14 DG -0.4954 ****
412 C5' 14.100000 10.021000 -7.156000 CI 14 DG -0.0069 ****
413 H5' 13.781435 10.317362 -8.155393 H1 14 DG 0.0754 ****
414 H5'' 14.546004 9.027275 -7.197138 H1 14 DG 0.0754 ****
415 C4' 15.113000 10.992000 -6.657000 CT 14 DG 0.1629 ****
416 H4' 16.002151 11.025989 -7.286567 H1 14 DG 0.1176 ****
417 O4' 14.556000 12.300000 -6.755000 OS 14 DG -0.3691 ****
418 C1' 15.058000 13.086000 -5.671000 CT 14 DG 0.0358 ****
419 H1' 15.970802 13.638810 -5.893022 H2 14 DG 0.1746 ****
420 N9 14.036000 14.140000 -5.536000 N* 14 DG 0.0577 ****
421 C8 12.710000 13.957000 -5.259000 CK 14 DG 0.0736 ****
422 H8 12.309181 12.973841 -5.061147 H5 14 DG 0.1997 ****
423 N7 12.016000 15.103000 -5.269000 NB 14 DG -0.5725 ****
424 C5 12.937000 16.041000 -5.558000 CB 14 DG 0.1991 ****
425 C6 12.761000 17.451000 -5.710000 C 14 DG 0.4918 ****
426 O6 11.723000 18.111000 -5.630000 O 14 DG -0.5699 ****
427 N1 13.952000 18.079000 -5.973000 NA 14 DG -0.5053 ****
428 H1 13.915927 19.076024 -6.041120 H 14 DG 0.3520 ****
429 C2 15.171000 17.485000 -6.107000 CA 14 DG 0.7432 ****
430 N2 16.244000 18.292000 -6.325000 N2 14 DG -0.9230 ****
431 H21 16.240078 19.298253 -6.411828 H 14 DG 0.4235 ****
432 H22 17.138335 17.834719 -6.430643 H 14 DG 0.4235 ****
433 N3 15.329000 16.161000 -5.986000 NC 14 DG -0.6636 ****
434 C4 14.179000 15.499000 -5.721000 CB 14 DG 0.1814 ****
435 C3' 15.445000 10.806000 -5.189000 CT 14 DG 0.0713 ****
436 H3' 14.913414 9.951577 -4.770101 H1 14 DG 0.0985 ****
437 C2' 14.937000 12.100000 -4.529000 CT 14 DG -0.0854 ****
438 H2' 14.236549 11.851110 -3.731804 HC 14 DG 0.0718 ****
439 H2'' 15.780040 12.651117 -4.112283 HC 14 DG 0.0718 ****
440 O3' 16.836000 10.560000 -5.013000 OS 14 DG -0.5232 ****
441 P 17.478000 10.380000 -3.569000 P 15 DC 1.1659 ****
442 OP1 18.665000 9.516000 -3.729000 O2 15 DC -0.7761 ****
443 OP2 16.427000 9.940000 -2.633000 O2 15 DC -0.7761 ****
444 O5' 17.957000 11.865000 -3.208000 OS 15 DC -0.4954 ****
445 C5' 18.963000 12.531000 -3.996000 CI 15 DC -0.0069 ****
446 H5' 18.808609 12.499221 -5.074542 H1 15 DC 0.0754 ****
447 H5'' 19.932671 12.095226 -3.755295 H1 15 DC 0.0754 ****
448 C4' 18.936000 13.958000 -3.536000 CT 15 DC 0.1629 ****
449 H4' 19.492000 14.630473 -4.189256 H1 15 DC 0.1176 ****
450 O4' 17.592000 14.409000 -3.622000 OS 15 DC -0.3691 ****
451 C1' 17.545000 15.602000 -2.872000 CT 15 DC -0.0116 ****
452 H1' 17.690516 16.508919 -3.458874 H2 15 DC 0.1963 ****
453 N1 16.145000 15.696000 -2.428000 N* 15 DC -0.0339 ****
454 C6 15.509000 14.584000 -1.979000 CM 15 DC -0.0183 ****
455 H6 16.002166 13.629743 -1.866840 H4 15 DC 0.2293 ****
456 C5 14.164000 14.689000 -1.652000 CM 15 DC -0.5222 ****
457 H5 13.646294 13.802697 -1.285191 HA 15 DC 0.1863 ****
458 C4 13.536000 15.919000 -1.825000 CA 15 DC 0.8439 ****
459 N4 12.205000 16.017000 -1.553000 N2 15 DC -0.9773 ****
460 H41 11.764092 16.916254 -1.683548 H 15 DC 0.4314 ****
461 H42 11.690038 15.209401 -1.232531 H 15 DC 0.4314 ****
462 N3 14.209000 16.983000 -2.264000 NC 15 DC -0.7748 ****
463 C2 15.507000 16.886000 -2.558000 C 15 DC 0.7959 ****
464 O2 16.162000 17.846000 -2.957000 O 15 DC -0.6548 ****
465 C3' 19.253000 14.139000 -2.066000 CT 15 DC 0.0713 ****
466 H3' 18.873640 13.327465 -1.445037 H1 15 DC 0.0985 ****
467 C2' 18.520000 15.417000 -1.728000 CT 15 DC -0.0854 ****
468 H2' 18.485544 15.541331 -0.645663 HC 15 DC 0.0718 ****
469 H2'' 19.040988 16.264145 -2.174114 HC 15 DC 0.0718 ****
470 O3' 20.659000 14.219000 -1.858000 OS 15 DC -0.5232 ****
471 P 21.304000 14.529000 -0.436000 P 16 DG 1.1659 ****
472 OP1 22.696000 14.087000 -0.524000 O2 16 DG -0.7761 ****
473 OP2 20.488000 13.954000 0.650000 O2 16 DG -0.7761 ****
474 O5' 21.306000 16.117000 -0.363000 OS 16 DG -0.4954 ****
475 C5' 22.177000 16.876000 -1.212000 CI 16 DG -0.0069 ****
476 H5' 22.075972 16.608461 -2.263816 H1 16 DG 0.0754 ****
477 H5'' 23.220464 16.780117 -0.911849 H1 16 DG 0.0754 ****
478 C4' 21.739000 18.292000 -1.021000 CT 16 DG 0.1629 ****
479 H4' 21.999957 18.905664 -1.883217 H1 16 DG 0.1176 ****
480 O4' 20.305000 18.225000 -1.048000 OS 16 DG -0.3691 ****
481 C1' 19.765000 18.985000 0.046000 CT 16 DG 0.0358 ****
482 H1' 19.417941 19.948642 -0.326885 H2 16 DG 0.1746 ****
483 N9 18.513000 18.299000 0.468000 N* 16 DG 0.0577 ****
484 C8 18.363000 17.062000 1.039000 CK 16 DG 0.0736 ****
485 H8 19.221598 16.442376 1.251784 H5 16 DG 0.1997 ****
486 N7 17.080000 16.744000 1.281000 NB 16 DG -0.5725 ****
487 C5 16.400000 17.832000 0.868000 CB 16 DG 0.1991 ****
488 C6 14.996000 18.090000 0.882000 C 16 DG 0.4918 ****
489 O6 14.082000 17.378000 1.280000 O 16 DG -0.5699 ****
490 N1 14.712000 19.349000 0.418000 NA 16 DG -0.5053 ****
491 H1 13.749989 19.620243 0.448979 H 16 DG 0.3520 ****
492 C2 15.606000 20.268000 -0.027000 CA 16 DG 0.7432 ****
493 N2 15.134000 21.493000 -0.382000 N2 16 DG -0.9230 ****
494 H21 14.172860 21.802792 -0.363591 H 16 DG 0.4235 ****
495 H22 15.814963 22.158679 -0.718543 H 16 DG 0.4235 ****
496 N3 16.912000 20.017000 -0.072000 NC 16 DG -0.6636 ****
497 C4 17.236000 18.794000 0.384000 CB 16 DG 0.1814 ****
498 C3' 22.101000 18.959000 0.293000 CT 16 DG 0.0713 ****
499 H3' 22.905118 18.406034 0.778511 H1 16 DG 0.0985 ****
500 C2' 20.820000 18.829000 1.121000 CT 16 DG -0.0854 ****
501 H2' 21.023826 18.242678 2.016980 HC 16 DG 0.0718 ****
502 H2'' 20.470132 19.820598 1.408101 HC 16 DG 0.0718 ****
503 O3' 22.592000 20.293000 0.097000 OS 16 DG -0.5232 ****
504 P 22.904000 21.238000 1.339000 P 17 DA 1.1659 ****
505 OP1 23.994000 22.183000 1.025000 O2 17 DA -0.7761 ****
506 OP2 23.104000 20.390000 2.538000 O2 17 DA -0.7761 ****
507 O5' 21.577000 22.107000 1.390000 OS 17 DA -0.4954 ****
508 C5' 21.216000 22.833000 0.200000 CI 17 DA -0.0069 ****
509 H5' 20.881295 22.099248 -0.533267 H1 17 DA 0.0754 ****
510 H5'' 22.066672 23.384310 -0.200644 H1 17 DA 0.0754 ****
511 C4' 20.101000 23.788000 0.484000 CT 17 DA 0.1629 ****
512 H4' 19.850200 24.310281 -0.439267 H1 17 DA 0.1176 ****
513 O4' 18.913000 23.054000 0.816000 OS 17 DA -0.3691 ****
514 C1' 18.497000 23.393000 2.145000 CT 17 DA 0.0431 ****
515 H1' 17.607486 24.013479 2.253951 H2 17 DA 0.1838 ****
516 N9 18.079000 22.095000 2.758000 N* 17 DA -0.0268 ****
517 C8 18.847000 21.020000 3.133000 CK 17 DA 0.1607 ****
518 H8 19.925453 21.068236 3.101145 H5 17 DA 0.1877 ****
519 N7 18.114000 19.984000 3.584000 NB 17 DA -0.6175 ****
520 C5 16.842000 20.424000 3.488000 CB 17 DA 0.0725 ****
521 C6 15.577000 19.817000 3.786000 CA 17 DA 0.6897 ****
522 N6 15.448000 18.537000 4.242000 N2 17 DA -0.9123 ****
523 H61 14.531301 18.159993 4.435983 H 17 DA 0.4167 ****
524 H62 16.269241 17.966837 4.385445 H 17 DA 0.4167 ****
525 N1 14.482000 20.557000 3.593000 NC 17 DA -0.7624 ****
526 C2 14.597000 21.801000 3.118000 CQ 17 DA 0.5716 ****
527 H2 13.716352 22.405395 2.958109 H5 17 DA 0.0598 ****
528 N3 15.700000 22.472000 2.783000 NC 17 DA -0.7417 ****
529 C4 16.791000 21.706000 3.002000 CB 17 DA 0.3800 ****
530 C3' 20.347000 24.743000 1.633000 CT 17 DA 0.0713 ****
531 H3' 21.403664 24.929155 1.825111 H1 17 DA 0.0985 ****
532 C2' 19.752000 23.945000 2.791000 CT 17 DA -0.0854 ****
533 H2' 20.553102 23.600106 3.444745 HC 17 DA 0.0718 ****
534 H2'' 19.069428 24.578953 3.356950 HC 17 DA 0.0718 ****
535 O3' 19.732000 26.010000 1.411000 OS 17 DA -0.5232 ****
536 P 19.803000 27.141000 2.526000 P 18 DA 1.1659 ****
537 OP1 19.796000 28.478000 1.888000 O2 18 DA -0.7761 ****
538 OP2 20.953000 26.858000 3.426000 O2 18 DA -0.7761 ****
539 O5' 18.396000 26.939000 3.241000 OS 18 DA -0.4954 ****
540 C5' 17.203000 27.028000 2.452000 CI 18 DA -0.0069 ****
541 H5' 17.198153 26.149593 1.806649 H1 18 DA 0.0754 ****
542 H5'' 17.119586 27.927162 1.841549 H1 18 DA 0.0754 ****
543 C4' 16.035000 26.958000 3.388000 CT 18 DA 0.1629 ****
544 H4' 15.149168 27.160089 2.785870 H1 18 DA 0.1176 ****
545 O4' 15.856000 25.612000 3.850000 OS 18 DA -0.3691 ****
546 C1' 15.561000 25.655000 5.243000 CT 18 DA 0.0431 ****
547 H1' 14.521150 25.628523 5.568746 H2 18 DA 0.1838 ****
548 N9 16.104000 24.373000 5.755000 N* 18 DA -0.0268 ****
549 C8 17.411000 23.967000 5.830000 CK 18 DA 0.1607 ****
550 H8 18.220369 24.642548 5.595567 H5 18 DA 0.1877 ****
551 N7 17.539000 22.706000 6.276000 NB 18 DA -0.6175 ****
552 C5 16.266000 22.309000 6.480000 CB 18 DA 0.0725 ****
553 C6 15.715000 21.073000 6.933000 CA 18 DA 0.6897 ****
554 N6 16.483000 19.994000 7.243000 N2 18 DA -0.9123 ****
555 H61 16.048433 19.139141 7.559967 H 18 DA 0.4167 ****
556 H62 17.487832 20.047663 7.156218 H 18 DA 0.4167 ****
557 N1 14.389000 20.994000 7.036000 NC 18 DA -0.7624 ****
558 C2 13.636000 22.041000 6.708000 CQ 18 DA 0.5716 ****
559 H2 12.560194 21.987834 6.786834 H5 18 DA 0.0598 ****
560 N3 14.019000 23.234000 6.265000 NC 18 DA -0.7417 ****
561 C4 15.367000 23.291000 6.174000 CB 18 DA 0.3800 ****
562 C3' 16.101000 27.861000 4.615000 CT 18 DA 0.0713 ****
563 H3' 16.915302 28.584828 4.582066 H1 18 DA 0.0985 ****
564 C2' 16.368000 26.844000 5.724000 CT 18 DA -0.0854 ****
565 H2' 17.350360 27.029020 6.158552 HC 18 DA 0.0718 ****
566 H2'' 15.605454 26.939910 6.496933 HC 18 DA 0.0718 ****
567 O3' 14.890000 28.608000 4.757000 OS 18 DA -0.5232 ****
568 P 14.604000 29.545000 6.020000 P 19 DT 1.1659 ****
569 OP1 13.792000 30.696000 5.582000 O2 19 DT -0.7761 ****
570 OP2 15.852000 29.836000 6.749000 O2 19 DT -0.7761 ****
571 O5' 13.633000 28.628000 6.885000 OS 19 DT -0.4954 ****
572 C5' 12.398000 28.171000 6.303000 CI 19 DT -0.0069 ****
573 H5' 12.571479 27.644897 5.364266 H1 19 DT 0.0754 ****
574 H5'' 11.699615 28.990976 6.135672 H1 19 DT 0.0754 ****
575 C4' 11.809000 27.217000 7.302000 CT 19 DT 0.1629 ****
576 H4' 10.946522 26.700062 6.881278 H1 19 DT 0.1176 ****
577 O4' 12.767000 26.184000 7.534000 OS 19 DT -0.3691 ****
578 C1' 12.426000 25.645000 8.799000 CT 19 DT 0.0680 ****
579 H1' 11.620622 24.910636 8.812237 H2 19 DT 0.1804 ****
580 N1 13.609000 24.850000 9.205000 N* 19 DT -0.0239 ****
581 C6 14.844000 25.405000 9.048000 CM 19 DT -0.2209 ****
582 H6 14.979310 26.422848 8.713220 H4 19 DT 0.2607 ****
583 C5 15.972000 24.647000 9.362000 CM 19 DT 0.0025 ****
584 C7 17.345000 25.239000 9.234000 CT 19 DT -0.2269 ****
585 H71 17.428289 26.108990 9.885368 HC 19 DT 0.0770 ****
586 H72 18.089502 24.497043 9.522647 HC 19 DT 0.0770 ****
587 H73 17.515903 25.541578 8.200879 HC 19 DT 0.0770 ****
588 C4 15.815000 23.321000 9.777000 C 19 DT 0.5194 ****
589 O4 16.755000 22.570000 10.029000 O 19 DT -0.5563 ****
590 N3 14.551000 22.825000 9.913000 NA 19 DT -0.4340 ****
591 H3 14.385235 21.790132 10.212450 H 19 DT 0.3420 ****
592 C2 13.442000 23.575000 9.656000 C 19 DT 0.5677 ****
593 O2 12.311000 23.101000 9.802000 O 19 DT -0.5881 ****
594 C3' 11.515000 27.822000 8.669000 CT 19 DT 0.0713 ****
595 H3' 11.926085 28.829610 8.730888 H1 19 DT 0.0985 ****
596 C2' 12.267000 26.906000 9.630000 CT 19 DT -0.0854 ****
597 H2' 12.839522 27.509181 10.334621 HC 19 DT 0.0718 ****
598 H2'' 11.554383 26.288292 10.176547 HC 19 DT 0.0718 ****
599 O3' 10.103000 27.952000 8.891000 OS 19 DT -0.5232 ****
600 P 9.513000 28.533000 10.260000 P 20 DT 1.1659 ****
601 OP1 8.145000 29.007000 9.998000 O2 20 DT -0.7761 ****
602 OP2 10.455000 29.513000 10.841000 O2 20 DT -0.7761 ****
603 O5' 9.395000 27.223000 11.153000 OS 20 DT -0.4954 ****
604 C5' 8.576000 26.148000 10.664000 CI 20 DT -0.0069 ****
605 H5' 8.956901 25.778729 9.711816 H1 20 DT 0.0754 ****
606 H5'' 7.536108 26.452363 10.545307 H1 20 DT 0.0754 ****
607 C4' 8.655000 25.060000 11.678000 CT 20 DT 0.1629 ****
608 H4' 8.100889 24.187304 11.332368 H1 20 DT 0.1176 ****
609 O4' 10.003000 24.615000 11.764000 OS 20 DT -0.3691 ****
610 C1' 10.190000 24.148000 13.089000 CT 20 DT 0.0680 ****
611 H1' 9.870421 23.135374 13.335083 H2 20 DT 0.1804 ****
612 N1 11.660000 24.070000 13.205000 N* 20 DT -0.0239 ****
613 C6 12.385000 25.187000 12.926000 CM 20 DT -0.2209 ****
614 H6 11.908077 26.135762 12.729036 H4 20 DT 0.2607 ****
615 C5 13.774000 25.126000 12.933000 CM 20 DT 0.0025 ****
616 C7 14.563000 26.358000 12.612000 CT 20 DT -0.2269 ****
617 H71 14.323365 27.141206 13.331210 HC 20 DT 0.0770 ****
618 H72 15.628007 26.131694 12.663427 HC 20 DT 0.0770 ****
619 H73 14.312627 26.698949 11.607427 HC 20 DT 0.0770 ****
620 C4 14.402000 23.914000 13.225000 C 20 DT 0.5194 ****
621 O4 15.625000 23.764000 13.252000 O 20 DT -0.5563 ****
622 N3 13.620000 22.829000 13.497000 NA 20 DT -0.4340 ****
623 H3 14.073362 21.860012 13.705868 H 20 DT 0.3420 ****
624 C2 12.257000 22.880000 13.486000 C 20 DT 0.5677 ****
625 O2 11.583000 21.866000 13.691000 O 20 DT -0.5881 ****
626 C3' 8.272000 25.471000 13.087000 CT 20 DT 0.0713 ****
627 H3' 7.937507 26.506206 13.154545 H1 20 DT 0.0985 ****
628 C2' 9.586000 25.307000 13.860000 CT 20 DT -0.0854 ****
629 H2' 9.890994 26.270755 14.267744 HC 20 DT 0.0718 ****
630 H2'' 9.442675 24.597295 14.674787 HC 20 DT 0.0718 ****
631 O3' 7.199000 24.657000 13.553000 OS 20 DT -0.5232 ****
632 P 6.594000 24.823000 15.016000 P 21 DC 1.1659 ****
633 OP1 5.169000 24.424000 14.987000 O2 21 DC -0.7761 ****
634 OP2 6.870000 26.189000 15.511000 O2 21 DC -0.7761 ****
635 O5' 7.409000 23.731000 15.839000 OS 21 DC -0.4954 ****
636 C5' 7.331000 22.352000 15.433000 CI 21 DC -0.0069 ****
637 H5' 7.775985 22.177713 14.453351 H1 21 DC 0.0754 ****
638 H5'' 6.298592 22.002393 15.429933 H1 21 DC 0.0754 ****
639 C4' 8.100000 21.598000 16.461000 CT 21 DC 0.1629 ****
640 H4' 8.039519 20.515999 16.343885 H1 21 DC 0.1176 ****
641 O4' 9.478000 21.902000 16.263000 OS 21 DC -0.3691 ****
642 C1' 10.107000 21.743000 17.523000 CT 21 DC -0.0116 ****
643 H1' 10.492370 20.755677 17.777526 H2 21 DC 0.1963 ****
644 N1 11.328000 22.556000 17.331000 N* 21 DC -0.0339 ****
645 C6 11.193000 23.878000 17.035000 CM 21 DC -0.0183 ****
646 H6 10.235338 24.377159 17.023837 H4 21 DC 0.2293 ****
647 C5 12.338000 24.609000 16.736000 CM 21 DC -0.5222 ****
648 H5 12.240162 25.666446 16.490368 HA 21 DC 0.1863 ****
649 C4 13.560000 23.938000 16.739000 CA 21 DC 0.8439 ****
650 N4 14.685000 24.628000 16.404000 N2 21 DC -0.9773 ****
651 H41 15.562263 24.127540 16.410996 H 21 DC 0.4314 ****
652 H42 14.628309 25.606253 16.159237 H 21 DC 0.4314 ****
653 N3 13.639000 22.639000 17.035000 NC 21 DC -0.7748 ****
654 C2 12.534000 21.939000 17.329000 C 21 DC 0.7959 ****
655 O2 12.560000 20.731000 17.579000 O 21 DC -0.6548 ****
656 C3' 7.766000 22.045000 17.879000 CT 21 DC 0.0713 ****
657 H3' 7.132590 22.931313 17.842406 H1 21 DC 0.0985 ****
658 C2' 9.123000 22.414000 18.469000 CT 21 DC -0.0854 ****
659 H2' 9.034008 23.342032 19.033744 HC 21 DC 0.0718 ****
660 H2'' 9.460543 21.617028 19.131572 HC 21 DC 0.0718 ****
661 O3' 7.036000 21.041000 18.611000 OS 21 DC -0.5232 ****
662 P 6.509000 21.324000 20.099000 P 22 DG 1.1659 ****
663 OP1 5.387000 20.397000 20.396000 O2 22 DG -0.7761 ****
664 OP2 6.235000 22.774000 20.306000 O2 22 DG -0.7761 ****
665 O5' 7.767000 20.924000 20.993000 OS 22 DG -0.4954 ****
666 C5' 8.216000 19.559000 21.073000 CI 22 DG -0.0069 ****
667 H5' 8.504837 19.188457 20.089450 H1 22 DG 0.0754 ****
668 H5'' 7.450452 18.908180 21.495458 H1 22 DG 0.0754 ****
669 C4' 9.422000 19.557000 21.977000 CT 22 DG 0.1629 ****
670 H4' 9.786395 18.534423 22.075241 H1 22 DG 0.1176 ****
671 O4' 10.493000 20.260000 21.319000 OS 22 DG -0.3691 ****
672 C1' 10.988000 21.226000 22.256000 CT 22 DG 0.0358 ****
673 H1' 11.826600 20.768973 22.781334 H2 22 DG 0.1746 ****
674 N9 11.599000 22.357000 21.543000 N* 22 DG 0.0577 ****
675 C8 11.037000 23.545000 21.159000 CK 22 DG 0.0736 ****
676 H8 9.992588 23.758345 21.332464 H5 22 DG 0.1997 ****
677 N7 11.921000 24.362000 20.566000 NB 22 DG -0.5725 ****
678 C5 13.072000 23.653000 20.580000 CB 22 DG 0.1991 ****
679 C6 14.370000 24.003000 20.102000 C 22 DG 0.4918 ****
680 O6 14.747000 25.057000 19.585000 O 22 DG -0.5699 ****
681 N1 15.268000 22.983000 20.308000 NA 22 DG -0.5053 ****
682 H1 16.206967 23.173625 20.021641 H 22 DG 0.3520 ****
683 C2 15.023000 21.776000 20.891000 CA 22 DG 0.7432 ****
684 N2 16.066000 20.914000 21.038000 N2 22 DG -0.9230 ****
685 H21 17.022314 21.062048 20.748784 H 22 DG 0.4235 ****
686 H22 15.857831 20.022572 21.464759 H 22 DG 0.4235 ****
687 N3 13.815000 21.452000 21.350000 NC 22 DG -0.6636 ****
688 C4 12.902000 22.429000 21.151000 CB 22 DG 0.1814 ****
689 C3' 9.267000 20.267000 23.325000 CT 22 DG 0.0713 ****
690 H3' 8.249187 20.316502 23.711918 H1 22 DG 0.0985 ****
691 C2' 9.751000 21.670000 22.990000 CT 22 DG -0.0854 ****
692 H2' 8.893081 22.330463 22.864053 HC 22 DG 0.0718 ****
693 H2'' 10.378937 22.041331 23.799882 HC 22 DG 0.0718 ****
694 O3' 10.088000 19.657000 24.293000 OS 22 DG -0.5232 ****
695 P 9.477000 18.627000 25.340000 P 23 DC 1.1659 ****
696 OP1 8.767000 17.534000 24.627000 O2 23 DC -0.7761 ****
697 OP2 8.670000 19.409000 26.312000 O2 23 DC -0.7761 ****
698 O5' 10.807000 18.067000 26.034000 OS 23 DC -0.4954 ****
699 C5' 11.688000 17.170000 25.310000 CI 23 DC -0.0069 ****
700 H5' 11.508576 17.217400 24.235914 H1 23 DC 0.0754 ****
701 H5'' 11.527525 16.150270 25.659998 H1 23 DC 0.0754 ****
702 C4' 13.115000 17.573000 25.593000 CT 23 DC 0.1629 ****
703 H4' 13.839983 16.898269 25.137767 H1 23 DC 0.1176 ****
704 O4' 13.284000 18.804000 24.893000 OS 23 DC -0.3691 ****
705 C1' 14.312000 19.508000 25.568000 CT 23 DC -0.0116 ****
706 H1' 15.286593 19.239840 25.160130 H2 23 DC 0.1963 ****
707 N1 14.144000 20.932000 25.170000 N* 23 DC -0.0339 ****
708 C6 12.935000 21.540000 25.359000 CM 23 DC -0.0183 ****
709 H6 12.089497 21.031963 25.798799 H4 23 DC 0.2293 ****
710 C5 12.795000 22.866000 24.967000 CM 23 DC -0.5222 ****
711 H5 11.835379 23.358026 25.125551 HA 23 DC 0.1863 ****
712 C4 13.898000 23.510000 24.404000 CA 23 DC 0.8439 ****
713 N4 13.771000 24.813000 24.018000 N2 23 DC -0.9773 ****
714 H41 14.578976 25.263438 23.612562 H 23 DC 0.4314 ****
715 H42 12.892871 25.296849 24.139987 H 23 DC 0.4314 ****
716 N3 15.067000 22.877000 24.257000 NC 23 DC -0.7748 ****
717 C2 15.199000 21.595000 24.630000 C 23 DC 0.7959 ****
718 O2 16.257000 20.984000 24.504000 O 23 DC -0.6548 ****
719 C3' 13.441000 17.879000 27.059000 CT 23 DC 0.0713 ****
720 H3' 12.504120 17.824700 27.613442 H1 23 DC 0.0985 ****
721 C2' 13.928000 19.322000 27.025000 CT 23 DC -0.0854 ****
722 H2' 13.495707 19.871703 27.861091 HC 23 DC 0.0718 ****
723 H2'' 15.015139 19.341013 27.101596 HC 23 DC 0.0718 ****
724 O3' 14.341000 16.938000 27.677000 OS 23 DC -0.5232 ****
725 P 14.658000 17.064000 29.247000 P 24 DG3 1.1659 ****
726 OP1 14.863000 15.717000 29.825000 O2 24 DG3 -0.7761 ****
727 OP2 13.633000 17.912000 29.920000 O2 24 DG3 -0.7761 ****
728 O5' 16.033000 17.880000 29.284000 OS 24 DG3 -0.4954 ****
729 C5' 17.243000 17.320000 28.742000 CI 24 DG3 -0.0069 ****
730 H5' 17.178394 16.919854 27.730165 H1 24 DG3 0.0754 ****
731 H5'' 17.598273 16.542073 29.417804 H1 24 DG3 0.0754 ****
732 C4' 18.208000 18.464000 28.758000 CT 24 DG3 0.1629 ****
733 H4' 19.199690 18.207216 28.385560 H1 24 DG3 0.1176 ****
734 O4' 17.716000 19.428000 27.829000 OS 24 DG3 -0.3691 ****
735 C1' 18.276000 20.693000 28.188000 CT 24 DG3 0.0358 ****
736 H1' 18.976183 21.067697 27.441377 H2 24 DG3 0.1746 ****
737 N9 17.164000 21.659000 28.139000 N* 24 DG3 0.0577 ****
738 C8 15.874000 21.536000 28.580000 CK 24 DG3 0.0736 ****
739 H8 15.538032 20.643718 29.087308 H5 24 DG3 0.1997 ****
740 N7 15.129000 22.614000 28.308000 NB 24 DG3 -0.5725 ****
741 C5 15.990000 23.436000 27.673000 CB 24 DG3 0.1991 ****
742 C6 15.765000 24.729000 27.117000 C 24 DG3 0.4918 ****
743 O6 14.719000 25.373000 27.067000 O 24 DG3 -0.5699 ****
744 N1 16.926000 25.257000 26.604000 NA 24 DG3 -0.5053 ****
745 H1 16.854327 26.186491 26.242189 H 24 DG3 0.3520 ****
746 C2 18.157000 24.666000 26.579000 CA 24 DG3 0.7432 ****
747 N2 19.208000 25.386000 26.096000 N2 24 DG3 -0.9230 ****
748 H21 19.183699 26.328246 25.733120 H 24 DG3 0.4235 ****
749 H22 20.104515 24.921088 26.081196 H 24 DG3 0.4235 ****
750 N3 18.350000 23.438000 27.053000 NC 24 DG3 -0.6636 ****
751 C4 17.231000 22.893000 27.570000 CB 24 DG3 0.1814 ****
752 C3' 18.230000 19.236000 30.058000 CT 24 DG3 0.0713 ****
753 H3' 17.239797 19.459981 30.454774 H1 24 DG3 0.0985 ****
754 C2' 18.885000 20.519000 29.578000 CT 24 DG3 -0.0854 ****
755 H2' 19.126378 21.147172 30.435459 HC 24 DG3 0.0718 ****
756 H2'' 19.799183 20.279663 29.034780 HC 24 DG3 0.0718 ****
757 O3' 18.978000 18.583000 31.084000 OH 24 DG3 -0.6549 ****
758 HO3' 19.009850 19.050156 31.922063 HO 24 DG3 0.4396 ****
.<TRIPOS>BOND
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2 25 26 1
3 25 27 1
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5 23 25 1
6 23 28 1
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11 16 17 1
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558 520 529 1
559 519 520 1
560 517 518 1
561 517 519 1
562 516 517 1
563 516 529 1
564 514 515 1
565 514 516 1
566 514 532 1
567 513 514 1
568 511 512 1
569 511 513 1
570 511 530 1
571 508 509 1
572 508 510 1
573 508 511 1
574 507 508 1
575 504 505 1
576 504 506 1
577 504 507 1
578 567 568 1
579 564 565 1
580 564 566 1
581 562 563 1
582 562 564 1
583 562 567 1
584 560 561 1
585 558 559 1
586 558 560 1
587 557 558 1
588 554 555 1
589 554 556 1
590 553 554 1
591 553 557 1
592 552 553 1
593 552 561 1
594 551 552 1
595 549 550 1
596 549 551 1
597 548 549 1
598 548 561 1
599 546 547 1
600 546 548 1
601 546 564 1
602 545 546 1
603 543 544 1
604 543 545 1
605 543 562 1
606 540 541 1
607 540 542 1
608 540 543 1
609 539 540 1
610 536 537 1
611 536 538 1
612 536 539 1
613 599 600 1
614 596 597 1
615 596 598 1
616 594 595 1
617 594 596 1
618 594 599 1
619 592 593 1
620 590 591 1
621 590 592 1
622 588 589 1
623 588 590 1
624 584 585 1
625 584 586 1
626 584 587 1
627 583 584 1
628 583 588 1
629 581 582 1
630 581 583 1
631 580 581 1
632 580 592 1
633 578 579 1
634 578 580 1
635 578 596 1
636 577 578 1
637 575 576 1
638 575 577 1
639 575 594 1
640 572 573 1
641 572 574 1
642 572 575 1
643 571 572 1
644 568 569 1
645 568 570 1
646 568 571 1
647 631 632 1
648 628 629 1
649 628 630 1
650 626 627 1
651 626 628 1
652 626 631 1
653 624 625 1
654 622 623 1
655 622 624 1
656 620 621 1
657 620 622 1
658 616 617 1
659 616 618 1
660 616 619 1
661 615 616 1
662 615 620 1
663 613 614 1
664 613 615 1
665 612 613 1
666 612 624 1
667 610 611 1
668 610 612 1
669 610 628 1
670 609 610 1
671 607 608 1
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675 604 606 1
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686 656 661 1
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690 650 652 1
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693 647 648 1
694 647 649 1
695 645 646 1
696 645 647 1
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699 642 643 1
700 642 644 1
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710 632 633 1
711 632 634 1
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714 691 692 1
715 691 693 1
716 689 690 1
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719 687 688 1
720 684 685 1
721 684 686 1
722 683 684 1
723 683 687 1
724 681 682 1
725 681 683 1
726 679 680 1
727 679 681 1
728 678 679 1
729 678 688 1
730 677 678 1
731 675 676 1
732 675 677 1
733 674 675 1
734 674 688 1
735 672 673 1
736 672 674 1
737 672 691 1
738 671 672 1
739 669 670 1
740 669 671 1
741 669 689 1
742 666 667 1
743 666 668 1
744 666 669 1
745 665 666 1
746 662 663 1
747 662 664 1
748 662 665 1
749 724 725 1
750 721 722 1
751 721 723 1
752 719 720 1
753 719 721 1
754 719 724 1
755 717 718 1
756 716 717 1
757 713 714 1
758 713 715 1
759 712 713 1
760 712 716 1
761 710 711 1
762 710 712 1
763 708 709 1
764 708 710 1
765 707 708 1
766 707 717 1
767 705 706 1
768 705 707 1
769 705 721 1
770 704 705 1
771 702 703 1
772 702 704 1
773 702 719 1
774 699 700 1
775 699 701 1
776 699 702 1
777 698 699 1
778 695 696 1
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780 695 698 1
781 757 758 1
782 754 755 1
783 754 756 1
784 752 753 1
785 752 754 1
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787 750 751 1
788 747 748 1
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790 746 747 1
791 746 750 1
792 744 745 1
793 744 746 1
794 742 743 1
795 742 744 1
796 741 742 1
797 741 751 1
798 740 741 1
799 738 739 1
800 738 740 1
801 737 738 1
802 737 751 1
803 735 736 1
804 735 737 1
805 735 754 1
806 734 735 1
807 732 733 1
808 732 734 1
809 732 752 1
810 729 730 1
811 729 731 1
812 729 732 1
813 728 729 1
814 725 726 1
815 725 727 1
816 725 728 1
.<TRIPOS>SUBSTRUCTURE
1 DC5 1 **** 0 **** ****
2 DG 29 **** 0 **** ****
3 DC 62 **** 0 **** ****
4 DG 92 **** 0 **** ****
5 DA 125 **** 0 **** ****
6 DA 157 **** 0 **** ****
7 DT 189 **** 0 **** ****
8 DT 221 **** 0 **** ****
9 DC 253 **** 0 **** ****
10 DG 283 **** 0 **** ****
11 DC 316 **** 0 **** ****
12 DG3 346 **** 0 **** ****
13 DC5 380 **** 0 **** ****
14 DG 408 **** 0 **** ****
15 DC 441 **** 0 **** ****
16 DG 471 **** 0 **** ****
17 DA 504 **** 0 **** ****
18 DA 536 **** 0 **** ****
19 DT 568 **** 0 **** ****
20 DT 600 **** 0 **** ****
21 DC 632 **** 0 **** ****
22 DG 662 **** 0 **** ****
23 DC 695 **** 0 **** ****
24 DG3 725 **** 0 **** ****
Here this **** symbol is ok? I mean in general, this stars are not there in
the mol2 file but is it ok in my case? I tried to perform MD simulation
with this mol2 file and there was no problem in the MD simulation.
Moreover, is partial charges are listed in the last column?
Any suggestions?
Best,
Jac
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Received on Fri Mar 20 2015 - 01:30:04 PDT
