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|
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
223 230 13 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -1.8890 9.1590 7.5690 N3 1 SER 0.184900
2 H1 -1.0370 8.6910 7.2960 H 1 SER 0.189800
3 H2 -1.9000 9.2980 8.5690 H 1 SER 0.189800
4 H3 -2.5380 8.4470 7.2650 H 1 SER 0.189800
5 CA -2.0640 10.5010 6.9930 CT 1 SER 0.056700
6 HA -3.1000 10.8240 7.1020 HP 1 SER 0.078200
7 CB -1.2300 11.5610 7.7070 CT 1 SER 0.259600
8 HB2 -1.6700 11.8110 8.6730 H1 1 SER 0.027300
9 HB3 -1.2480 12.5030 7.1590 H1 1 SER 0.027300
10 OG 0.1230 11.2160 7.9040 OH 1 SER -0.671400
11 HG 0.2740 11.7280 8.7010 HO 1 SER 0.423900
12 C -1.6130 10.4180 5.5420 C 1 SER 0.616300
13 O -2.4980 10.4330 4.6890 O 1 SER -0.572200
14 N -0.3660 10.5720 5.0900 N 2 TRP -0.415700
15 H 0.3440 10.6120 5.8080 H 2 TRP 0.271900
16 CA 0.1950 10.6970 3.7600 CT 2 TRP -0.027500
17 HA -0.2180 11.5690 3.2540 H1 2 TRP 0.112300
18 CB 1.7100 10.8790 3.7090 CT 2 TRP -0.005000
19 HB2 2.2080 9.9860 4.0870 HC 2 TRP 0.033900
20 HB3 1.9270 11.6410 4.4580 HC 2 TRP 0.033900
21 CG 2.2650 11.2910 2.3840 C* 2 TRP -0.141500
22 CD1 2.0320 12.5000 1.8270 CW 2 TRP -0.163800
23 HD1 1.5380 13.3330 2.3050 H4 2 TRP 0.206200
24 NE1 2.8600 12.5800 0.7240 NA 2 TRP -0.341800
25 HE1 2.9290 13.4040 0.1430 H 2 TRP 0.341200
26 CE2 3.6620 11.4600 0.6460 CN 2 TRP 0.138000
27 CZ2 4.6200 11.1600 -0.3300 CA 2 TRP -0.260100
28 HZ2 5.0590 11.8630 -1.0230 HA 2 TRP 0.157200
29 CH2 5.0910 9.8430 -0.3770 CA 2 TRP -0.113400
30 HH2 5.8540 9.6100 -1.1050 HA 2 TRP 0.141700
31 CZ3 4.5450 8.8500 0.4450 CA 2 TRP -0.197200
32 HZ3 4.8230 7.8400 0.1820 HA 2 TRP 0.144700
33 CE3 3.5490 9.1590 1.3790 CA 2 TRP -0.238700
34 HE3 3.1350 8.4300 2.0590 HA 2 TRP 0.170000
35 CD2 3.0750 10.4770 1.4830 CB 2 TRP 0.124300
36 C -0.1900 9.6090 2.7680 C 2 TRP 0.597300
37 O -0.4520 9.9630 1.6210 O 2 TRP -0.567900
38 N -0.2680 8.4020 3.3340 N 3 THR -0.415700
39 H -0.2600 8.2750 4.3360 H 3 THR 0.271900
40 CA -0.6060 7.1720 2.6470 CT 3 THR -0.038900
41 HA -0.1800 7.2660 1.6480 H1 3 THR 0.100700
42 CB -0.0930 5.9920 3.4680 CT 3 THR 0.365400
43 HB -0.5860 5.0810 3.1280 H1 3 THR 0.004300
44 CG2 1.3430 5.6480 3.0810 CT 3 THR -0.243800
45 HG21 1.3060 5.0050 2.2020 HC 3 THR 0.064200
46 HG22 1.9550 6.5430 2.9670 HC 3 THR 0.064200
47 HG23 1.8280 5.0680 3.8660 HC 3 THR 0.064200
48 OG1 -0.2730 6.2460 4.8430 OH 3 THR -0.676100
49 HG1 0.4280 5.7500 5.2710 HO 3 THR 0.410200
50 C -2.0730 6.8820 2.3630 C 3 THR 0.597300
51 O -2.8840 6.6850 3.2650 O 3 THR -0.567900
52 N -2.4140 6.7960 1.0750 N 4 TRP -0.415700
53 H -1.6310 6.7560 0.4390 H 4 TRP 0.271900
54 CA -3.6890 6.2860 0.6130 CT 4 TRP -0.027500
55 HA -4.2880 6.0200 1.4850 H1 4 TRP 0.112300
56 CB -4.4650 7.2750 -0.2530 CT 4 TRP -0.005000
57 HB2 -5.4500 6.8210 -0.3660 HC 4 TRP 0.033900
58 HB3 -4.0220 7.1620 -1.2420 HC 4 TRP 0.033900
59 CG -4.6320 8.7230 0.0770 C* 4 TRP -0.141500
60 CD1 -3.9020 9.7130 -0.4830 CW 4 TRP -0.163800
61 HD1 -3.0890 9.5530 -1.1760 H4 4 TRP 0.206200
62 NE1 -4.4730 10.9230 -0.1410 NA 4 TRP -0.341800
63 HE1 -4.1360 11.8610 -0.3060 H 4 TRP 0.341200
64 CE2 -5.4690 10.7460 0.7980 CN 4 TRP 0.138000
65 CZ2 -6.3300 11.6930 1.3650 CA 4 TRP -0.260100
66 HZ2 -6.2760 12.7460 1.1300 HA 4 TRP 0.157200
67 CH2 -7.3740 11.1960 2.1540 CA 4 TRP -0.113400
68 HH2 -8.2300 11.8220 2.3620 HA 4 TRP 0.141700
69 CZ3 -7.6300 9.8240 2.2590 CA 4 TRP -0.197200
70 HZ3 -8.3790 9.4820 2.9590 HA 4 TRP 0.144700
71 CE3 -6.7760 8.9050 1.6380 CA 4 TRP -0.238700
72 HE3 -6.9740 7.8720 1.8840 HA 4 TRP 0.170000
73 CD2 -5.7030 9.3470 0.8480 CB 4 TRP 0.124300
74 C -3.6320 4.9260 -0.0680 C 4 TRP 0.597300
75 O -4.2790 3.9520 0.3090 O 4 TRP -0.567900
76 N -2.7950 4.8720 -1.1060 N 5 GLU -0.516300
77 H -2.2780 5.7080 -1.3390 H 5 GLU 0.293600
78 CA -2.5350 3.7230 -1.9500 CT 5 GLU 0.039700
79 HA -3.0070 2.9480 -1.3460 H1 5 GLU 0.110500
80 CB -3.4130 3.5240 -3.1830 CT 5 GLU 0.056000
81 HB2 -3.1390 4.1410 -4.0380 HC 5 GLU -0.017300
82 HB3 -4.3860 3.7870 -2.7670 HC 5 GLU -0.017300
83 CG -3.4700 2.1080 -3.7480 CT 5 GLU 0.013600
84 HG2 -2.4470 1.7930 -3.9530 HC 5 GLU -0.042500
85 HG3 -4.0390 2.4250 -4.6230 HC 5 GLU -0.042500
86 CD -4.1890 1.1230 -2.8370 C 5 GLU 0.805400
87 OE1 -3.8030 0.7710 -1.7020 O2 5 GLU -0.818800
88 OE2 -5.2630 0.6010 -3.2070 O2 5 GLU -0.818800
89 C -1.0580 3.5180 -2.2550 C 5 GLU 0.536600
90 O -0.3010 4.4140 -2.6190 O 5 GLU -0.581900
91 N -0.6680 2.2650 -2.0090 N 6 ASN -0.415700
92 H -1.3230 1.6560 -1.5390 H 6 ASN 0.271900
93 CA 0.6390 1.6960 -2.2670 CT 6 ASN 0.014300
94 HA 1.2390 2.4530 -2.7720 H1 6 ASN 0.104800
95 CB 1.4120 1.3660 -0.9930 CT 6 ASN -0.204100
96 HB2 2.2240 0.7030 -1.2910 HC 6 ASN 0.079700
97 HB3 0.7120 0.8820 -0.3110 HC 6 ASN 0.079700
98 CG 2.1540 2.5500 -0.3910 C 6 ASN 0.713000
99 OD1 2.8090 3.3470 -1.0580 O 6 ASN -0.593100
100 ND2 2.3590 2.5190 0.9280 N 6 ASN -0.919100
101 HD21 1.8690 1.8970 1.5560 H 6 ASN 0.419600
102 HD22 3.0240 3.1960 1.2720 H 6 ASN 0.419600
103 C 0.5090 0.4880 -3.1850 C 6 ASN 0.597300
104 O -0.4570 -0.2500 -3.0040 O 6 ASN -0.567900
105 N 1.4630 0.2470 -4.0870 N 7 GLY -0.415700
106 H 2.3720 0.6580 -3.9320 H 7 GLY 0.271900
107 CA 1.3990 -0.9020 -4.9670 CT 7 GLY -0.025200
108 HA2 2.1800 -0.8820 -5.7280 H1 7 GLY 0.069800
109 HA3 0.5010 -0.7990 -5.5760 H1 7 GLY 0.069800
110 C 1.4480 -2.2750 -4.3130 C 7 GLY 0.597300
111 O 0.7270 -2.5760 -3.3640 O 7 GLY -0.567900
112 N 2.3610 -3.1180 -4.8010 N 8 LYS -0.347900
113 H 3.0800 -2.7840 -5.4260 H 8 LYS 0.274700
114 CA 2.5410 -4.5140 -4.4580 CT 8 LYS -0.240000
115 HA 1.6270 -5.0150 -4.1380 H1 8 LYS 0.142600
116 CB 3.1230 -5.2830 -5.6410 CT 8 LYS -0.009400
117 HB2 2.3306 -5.5392 -6.3448 HC 8 LYS 0.036200
118 HB3 3.6421 -6.1824 -5.3091 HC 8 LYS 0.036200
119 CG 4.1188 -4.5407 -6.5277 CT 8 LYS 0.018700
120 HG2 5.1133 -4.4392 -6.0943 HC 8 LYS 0.010300
121 HG3 3.7814 -3.5479 -6.8219 HC 8 LYS 0.010300
122 CD 4.4229 -5.3807 -7.7646 CT 8 LYS -0.047900
123 HD2 3.5466 -5.4544 -8.4086 HC 8 LYS 0.062100
124 HD3 4.6103 -6.3681 -7.3418 HC 8 LYS 0.062100
125 CE 5.6526 -4.9516 -8.5609 CT 8 LYS -0.014300
126 HE2 6.2055 -5.8279 -8.8996 HP 8 LYS 0.113500
127 HE3 6.3516 -4.3646 -7.9635 HP 8 LYS 0.113500
128 NZ 5.2621 -4.2355 -9.7841 N3 8 LYS -0.385400
129 HZ1 4.9777 -3.3585 -9.3701 H 8 LYS 0.340000
130 HZ2 6.1127 -4.0233 -10.2866 H 8 LYS 0.340000
131 HZ3 4.5181 -4.6391 -10.3359 H 8 LYS 0.340000
132 C 3.5120 -4.5190 -3.2860 C 8 LYS 0.734100
133 O 4.6240 -5.0420 -3.2860 O 8 LYS -0.589400
134 N 2.9250 -4.2560 -2.1160 N 9 TRP -0.415700
135 H 2.0100 -3.8790 -2.3160 H 9 TRP 0.271900
136 CA 3.3410 -4.2620 -0.7280 CT 9 TRP -0.027500
137 HA 4.4100 -4.0450 -0.7240 H1 9 TRP 0.112300
138 CB 2.6250 -3.0680 -0.1040 CT 9 TRP -0.005000
139 HB2 1.5890 -3.2940 0.1480 HC 9 TRP 0.033900
140 HB3 2.8350 -2.1940 -0.7210 HC 9 TRP 0.033900
141 CG 3.2880 -2.4620 1.0910 C* 9 TRP -0.141500
142 CD1 2.9250 -2.4360 2.3930 CW 9 TRP -0.163800
143 HD1 1.9490 -2.7990 2.6780 H4 9 TRP 0.206200
144 NE1 3.8550 -1.8450 3.2240 NA 9 TRP -0.341800
145 HE1 3.8850 -1.8480 4.2340 H 9 TRP 0.341200
146 CE2 4.8270 -1.3030 2.4080 CN 9 TRP 0.138000
147 CZ2 5.9110 -0.4710 2.7140 CA 9 TRP -0.260100
148 HZ2 6.1390 -0.1560 3.7210 HA 9 TRP 0.157200
149 CH2 6.8410 -0.1410 1.7220 CA 9 TRP -0.113400
150 HH2 7.7250 0.4050 2.0180 HA 9 TRP 0.141700
151 CZ3 6.5840 -0.5900 0.4210 CA 9 TRP -0.197200
152 HZ3 7.2310 -0.2350 -0.3680 HA 9 TRP 0.144700
153 CE3 5.4240 -1.2970 0.0820 CA 9 TRP -0.238700
154 HE3 5.1390 -1.4650 -0.9460 HA 9 TRP 0.170000
155 CD2 4.4790 -1.6200 1.0690 CB 9 TRP 0.124300
156 C 2.9450 -5.5930 -0.1050 C 9 TRP 0.597300
157 O 3.0220 -6.6750 -0.6820 O 9 TRP -0.567900
158 N 2.5310 -5.6090 1.1640 N 10 THR -0.415700
159 H 2.7110 -4.7940 1.7310 H 10 THR 0.271900
160 CA 2.2540 -6.8740 1.8150 CT 10 THR -0.038900
161 HA 2.9820 -7.6670 1.6440 H1 10 THR 0.100700
162 CB 2.2070 -6.6220 3.3200 CT 10 THR 0.365400
163 HB 1.7220 -5.6670 3.5260 H1 10 THR 0.004300
164 CG2 1.4560 -7.6590 4.1490 CT 10 THR -0.243800
165 HG21 1.5810 -7.4640 5.2140 HC 10 THR 0.064200
166 HG22 0.4020 -7.4680 3.9460 HC 10 THR 0.064200
167 HG23 1.7250 -8.6400 3.7550 HC 10 THR 0.064200
168 OG1 3.4600 -6.5010 3.9540 OH 10 THR -0.676100
169 HG1 3.3850 -6.0970 4.8220 HO 10 THR 0.410200
170 C 0.8890 -7.3540 1.3440 C 10 THR 0.597300
171 O -0.1720 -6.7600 1.5240 O 10 THR -0.567900
172 N 0.9060 -8.5220 0.6990 N 11 TRP -0.415700
173 H 1.7230 -9.1150 0.7340 H 11 TRP 0.271900
174 CA -0.1880 -9.0660 -0.0800 CT 11 TRP -0.027500
175 HA -0.7370 -8.2200 -0.4950 H1 11 TRP 0.112300
176 CB 0.4120 -10.0100 -1.1170 CT 11 TRP -0.005000
177 HB2 1.1130 -10.7100 -0.6610 HC 11 TRP 0.033900
178 HB3 0.8870 -9.3680 -1.8590 HC 11 TRP 0.033900
179 CG -0.5390 -10.9280 -1.8160 C* 11 TRP -0.141500
180 CD1 -1.3130 -10.6860 -2.8980 CW 11 TRP -0.163800
181 HD1 -1.3370 -9.7640 -3.4600 H4 11 TRP 0.206200
182 NE1 -1.9710 -11.7860 -3.4110 NA 11 TRP -0.341800
183 HE1 -2.3840 -11.8640 -4.3300 H 11 TRP 0.341200
184 CE2 -1.9570 -12.7630 -2.4370 CN 11 TRP 0.138000
185 CZ2 -2.7850 -13.8650 -2.1910 CA 11 TRP -0.260100
186 HZ2 -3.6310 -14.0120 -2.8460 HA 11 TRP 0.157200
187 CH2 -2.6000 -14.7090 -1.0890 CA 11 TRP -0.113400
188 HH2 -3.3150 -15.4730 -0.8230 HA 11 TRP 0.141700
189 CZ3 -1.5180 -14.3450 -0.2780 CA 11 TRP -0.197200
190 HZ3 -1.3250 -14.9360 0.6040 HA 11 TRP 0.144700
191 CE3 -0.8090 -13.1460 -0.4190 CA 11 TRP -0.238700
192 HE3 -0.0380 -12.8340 0.2700 HA 11 TRP 0.170000
193 CD2 -1.0340 -12.2590 -1.4840 CB 11 TRP 0.124300
194 C -1.0790 -9.7520 0.9460 C 11 TRP 0.597300
195 O -0.7100 -10.6730 1.6720 O 11 TRP -0.567900
196 N -2.3440 -9.3260 0.9490 N 12 LYS -0.347900
197 H -2.4560 -8.3390 0.7700 H 12 LYS 0.274700
198 CA -3.4700 -9.9260 1.6360 CT 12 LYS -0.240000
199 HA -3.0970 -10.4390 2.5220 H1 12 LYS 0.142600
200 CB -4.3840 -8.8140 2.1420 CT 12 LYS -0.009400
201 HB2 -5.3890 -9.1120 2.4400 HC 12 LYS 0.036200
202 HB3 -4.4390 -8.0090 1.4090 HC 12 LYS 0.036200
203 CG -3.7990 -8.0920 3.3520 CT 12 LYS 0.018700
204 HG2 -2.8890 -7.5660 3.0640 HC 12 LYS 0.010300
205 HG3 -3.6910 -8.7240 4.2330 HC 12 LYS 0.010300
206 CD -4.8480 -7.0240 3.6500 CT 12 LYS -0.047900
207 HD2 -5.6910 -7.4110 4.2220 HC 12 LYS 0.062100
208 HD3 -5.1300 -6.4950 2.7400 HC 12 LYS 0.062100
209 CE -4.1080 -6.0190 4.5290 CT 12 LYS -0.014300
210 HE2 -3.1830 -5.6350 4.0990 HP 12 LYS 0.113500
211 HE3 -3.8850 -6.5530 5.4520 HP 12 LYS 0.113500
212 NZ -4.8770 -4.8020 4.8290 N3 12 LYS -0.385400
213 HZ1 -5.1320 -4.3050 3.9870 H 12 LYS 0.340000
214 HZ2 -5.7180 -4.9680 5.3620 H 12 LYS 0.340000
215 HZ3 -4.2500 -4.2630 5.4100 H 12 LYS 0.340000
216 C -4.3950 -10.7780 0.7790 C 12 LYS 0.734100
217 O -4.4830 -11.9390 1.1720 O 12 LYS -0.589400
218 N -4.8320 -10.2020 -0.3440 N 13 NME -0.415700
219 H -4.6470 -9.2390 -0.5870 H 13 NME 0.271900
220 CH3 -5.7200 -10.8660 -1.2770 CT 13 NME -0.149000
221 HH31 -5.5910 -11.9460 -1.3400 H1 13 NME 0.097600
222 HH32 -6.7570 -10.8860 -0.9420 H1 13 NME 0.097600
223 HH33 -5.7770 -10.3580 -2.2400 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 **** ****
|
