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|
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
223 230 13 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 N -1.8890 9.1590 7.5690 N 1 SER 0.000000
2 H1 -1.0370 8.6910 7.2960 H1 1 SER 0.000000
3 H2 -1.9000 9.2980 8.5690 H2 1 SER 0.000000
4 H3 -2.5380 8.4470 7.2650 H3 1 SER 0.000000
5 CA -2.0640 10.5010 6.9930 CA 1 SER 0.000000
6 HA -3.1000 10.8240 7.1020 HA 1 SER 0.000000
7 CB -1.2300 11.5610 7.7070 CB 1 SER 0.000000
8 HB2 -1.6700 11.8110 8.6730 HB2 1 SER 0.000000
9 HB3 -1.2480 12.5030 7.1590 HB3 1 SER 0.000000
10 OG 0.1230 11.2160 7.9040 OG 1 SER 0.000000
11 HG 0.2740 11.7280 8.7010 HG 1 SER 0.000000
12 C -1.6130 10.4180 5.5420 C 1 SER 0.000000
13 O -2.4980 10.4330 4.6890 O 1 SER 0.000000
14 N -0.3660 10.5720 5.0900 N 2 TRP 0.000000
15 H 0.3440 10.6120 5.8080 H 2 TRP 0.000000
16 CA 0.1950 10.6970 3.7600 CA 2 TRP 0.000000
17 HA -0.2180 11.5690 3.2540 HA 2 TRP 0.000000
18 CB 1.7100 10.8790 3.7090 CB 2 TRP 0.000000
19 HB2 2.2080 9.9860 4.0870 HB2 2 TRP 0.000000
20 HB3 1.9270 11.6410 4.4580 HB3 2 TRP 0.000000
21 CG 2.2650 11.2910 2.3840 CG 2 TRP 0.000000
22 CD1 2.0320 12.5000 1.8270 CD1 2 TRP 0.000000
23 HD1 1.5380 13.3330 2.3050 HD1 2 TRP 0.000000
24 NE1 2.8600 12.5800 0.7240 NE1 2 TRP 0.000000
25 HE1 2.9290 13.4040 0.1430 HE1 2 TRP 0.000000
26 CE2 3.6620 11.4600 0.6460 CE2 2 TRP 0.000000
27 CZ2 4.6200 11.1600 -0.3300 CZ2 2 TRP 0.000000
28 HZ2 5.0590 11.8630 -1.0230 HZ2 2 TRP 0.000000
29 CH2 5.0910 9.8430 -0.3770 CH2 2 TRP 0.000000
30 HH2 5.8540 9.6100 -1.1050 HH2 2 TRP 0.000000
31 CZ3 4.5450 8.8500 0.4450 CZ3 2 TRP 0.000000
32 HZ3 4.8230 7.8400 0.1820 HZ3 2 TRP 0.000000
33 CE3 3.5490 9.1590 1.3790 CE3 2 TRP 0.000000
34 HE3 3.1350 8.4300 2.0590 HE3 2 TRP 0.000000
35 CD2 3.0750 10.4770 1.4830 CD2 2 TRP 0.000000
36 C -0.1900 9.6090 2.7680 C 2 TRP 0.000000
37 O -0.4520 9.9630 1.6210 O 2 TRP 0.000000
38 N -0.2680 8.4020 3.3340 N 3 THR 0.000000
39 H -0.2600 8.2750 4.3360 H 3 THR 0.000000
40 CA -0.6060 7.1720 2.6470 CA 3 THR 0.000000
41 HA -0.1800 7.2660 1.6480 HA 3 THR 0.000000
42 CB -0.0930 5.9920 3.4680 CB 3 THR 0.000000
43 HB -0.5860 5.0810 3.1280 HB 3 THR 0.000000
44 CG2 1.3430 5.6480 3.0810 CG2 3 THR 0.000000
45 HG21 1.3060 5.0050 2.2020 HG21 3 THR 0.000000
46 HG22 1.9550 6.5430 2.9670 HG22 3 THR 0.000000
47 HG23 1.8280 5.0680 3.8660 HG23 3 THR 0.000000
48 OG1 -0.2730 6.2460 4.8430 OG1 3 THR 0.000000
49 HG1 0.4280 5.7500 5.2710 HG1 3 THR 0.000000
50 C -2.0730 6.8820 2.3630 C 3 THR 0.000000
51 O -2.8840 6.6850 3.2650 O 3 THR 0.000000
52 N -2.4140 6.7960 1.0750 N 4 TRP 0.000000
53 H -1.6310 6.7560 0.4390 H 4 TRP 0.000000
54 CA -3.6890 6.2860 0.6130 CA 4 TRP 0.000000
55 HA -4.2880 6.0200 1.4850 HA 4 TRP 0.000000
56 CB -4.4650 7.2750 -0.2530 CB 4 TRP 0.000000
57 HB2 -5.4500 6.8210 -0.3660 HB2 4 TRP 0.000000
58 HB3 -4.0220 7.1620 -1.2420 HB3 4 TRP 0.000000
59 CG -4.6320 8.7230 0.0770 CG 4 TRP 0.000000
60 CD1 -3.9020 9.7130 -0.4830 CD1 4 TRP 0.000000
61 HD1 -3.0890 9.5530 -1.1760 HD1 4 TRP 0.000000
62 NE1 -4.4730 10.9230 -0.1410 NE1 4 TRP 0.000000
63 HE1 -4.1360 11.8610 -0.3060 HE1 4 TRP 0.000000
64 CE2 -5.4690 10.7460 0.7980 CE2 4 TRP 0.000000
65 CZ2 -6.3300 11.6930 1.3650 CZ2 4 TRP 0.000000
66 HZ2 -6.2760 12.7460 1.1300 HZ2 4 TRP 0.000000
67 CH2 -7.3740 11.1960 2.1540 CH2 4 TRP 0.000000
68 HH2 -8.2300 11.8220 2.3620 HH2 4 TRP 0.000000
69 CZ3 -7.6300 9.8240 2.2590 CZ3 4 TRP 0.000000
70 HZ3 -8.3790 9.4820 2.9590 HZ3 4 TRP 0.000000
71 CE3 -6.7760 8.9050 1.6380 CE3 4 TRP 0.000000
72 HE3 -6.9740 7.8720 1.8840 HE3 4 TRP 0.000000
73 CD2 -5.7030 9.3470 0.8480 CD2 4 TRP 0.000000
74 C -3.6320 4.9260 -0.0680 C 4 TRP 0.000000
75 O -4.2790 3.9520 0.3090 O 4 TRP 0.000000
76 N -2.7950 4.8720 -1.1060 N 5 GLU 0.000000
77 H -2.2780 5.7080 -1.3390 H 5 GLU 0.000000
78 CA -2.5350 3.7230 -1.9500 CA 5 GLU 0.000000
79 HA -3.0070 2.9480 -1.3460 HA 5 GLU 0.000000
80 CB -3.4130 3.5240 -3.1830 CB 5 GLU 0.000000
81 HB2 -3.1390 4.1410 -4.0380 HB2 5 GLU 0.000000
82 HB3 -4.3860 3.7870 -2.7670 HB3 5 GLU 0.000000
83 CG -3.4700 2.1080 -3.7480 CG 5 GLU 0.000000
84 HG2 -2.4470 1.7930 -3.9530 HG2 5 GLU 0.000000
85 HG3 -4.0390 2.4250 -4.6230 HG3 5 GLU 0.000000
86 CD -4.1890 1.1230 -2.8370 CD 5 GLU 0.000000
87 OE1 -3.8030 0.7710 -1.7020 OE1 5 GLU 0.000000
88 OE2 -5.2630 0.6010 -3.2070 OE2 5 GLU 0.000000
89 C -1.0580 3.5180 -2.2550 C 5 GLU 0.000000
90 O -0.3010 4.4140 -2.6190 O 5 GLU 0.000000
91 N -0.6680 2.2650 -2.0090 N 6 ASN 0.000000
92 H -1.3230 1.6560 -1.5390 H 6 ASN 0.000000
93 CA 0.6390 1.6960 -2.2670 CA 6 ASN 0.000000
94 HA 1.2390 2.4530 -2.7720 HA 6 ASN 0.000000
95 CB 1.4120 1.3660 -0.9930 CB 6 ASN 0.000000
96 HB2 2.2240 0.7030 -1.2910 HB2 6 ASN 0.000000
97 HB3 0.7120 0.8820 -0.3110 HB3 6 ASN 0.000000
98 CG 2.1540 2.5500 -0.3910 CG 6 ASN 0.000000
99 OD1 2.8090 3.3470 -1.0580 OD1 6 ASN 0.000000
100 ND2 2.3590 2.5190 0.9280 ND2 6 ASN 0.000000
101 HD21 1.8690 1.8970 1.5560 HD21 6 ASN 0.000000
102 HD22 3.0240 3.1960 1.2720 HD22 6 ASN 0.000000
103 C 0.5090 0.4880 -3.1850 C 6 ASN 0.000000
104 O -0.4570 -0.2500 -3.0040 O 6 ASN 0.000000
105 N 1.4630 0.2470 -4.0870 N 7 GLY 0.000000
106 H 2.3720 0.6580 -3.9320 H 7 GLY 0.000000
107 CA 1.3990 -0.9020 -4.9670 CA 7 GLY 0.000000
108 HA2 2.1800 -0.8820 -5.7280 HA2 7 GLY 0.000000
109 HA3 0.5010 -0.7990 -5.5760 HA3 7 GLY 0.000000
110 C 1.4480 -2.2750 -4.3130 C 7 GLY 0.000000
111 O 0.7270 -2.5760 -3.3640 O 7 GLY 0.000000
112 N 2.3610 -3.1180 -4.8010 N 8 LYS 0.000000
113 H 3.0800 -2.7840 -5.4260 H 8 LYS 0.000000
114 CA 2.5410 -4.5140 -4.4580 CA 8 LYS 0.000000
115 HA 1.6270 -5.0150 -4.1380 HA 8 LYS 0.000000
116 CB 3.1230 -5.2830 -5.6410 CB 8 LYS 0.000000
117 HB2 2.4350 -5.2430 -6.4860 HB2 8 LYS 0.000000
118 HB3 3.3350 -6.3180 -5.3720 HB3 8 LYS 0.000000
119 CG 4.4160 -4.7460 -6.2480 CG 8 LYS 0.000000
120 HG2 5.3080 -4.9600 -5.6600 HG2 8 LYS 0.000000
121 HG3 4.3930 -3.6740 -6.4390 HG3 8 LYS 0.000000
122 CD 4.7260 -5.5030 -7.5360 CD 8 LYS 0.000000
123 HD2 3.9920 -5.2720 -8.3080 HD2 8 LYS 0.000000
124 HD3 4.5840 -6.5430 -7.2410 HD3 8 LYS 0.000000
125 CE 6.1480 -5.3380 -8.0660 CE 8 LYS 0.000000
126 HE2 6.5210 -6.2900 -8.4440 HE2 8 LYS 0.000000
127 HE3 6.8480 -5.0250 -7.2900 HE3 8 LYS 0.000000
128 NZ 6.1770 -4.4200 -9.2140 NZ 8 LYS 0.000000
129 HZ1 6.0460 -3.5470 -8.7220 HZ1 8 LYS 0.000000
130 HZ2 7.1310 -4.3920 -9.5460 HZ2 8 LYS 0.000000
131 HZ3 5.4710 -4.5500 -9.9250 HZ3 8 LYS 0.000000
132 C 3.5120 -4.5190 -3.2860 C 8 LYS 0.000000
133 O 4.6240 -5.0420 -3.2860 O 8 LYS 0.000000
134 N 2.9250 -4.2560 -2.1160 N 9 TRP 0.000000
135 H 2.0100 -3.8790 -2.3160 H 9 TRP 0.000000
136 CA 3.3410 -4.2620 -0.7280 CA 9 TRP 0.000000
137 HA 4.4100 -4.0450 -0.7240 HA 9 TRP 0.000000
138 CB 2.6250 -3.0680 -0.1040 CB 9 TRP 0.000000
139 HB2 1.5890 -3.2940 0.1480 HB2 9 TRP 0.000000
140 HB3 2.8350 -2.1940 -0.7210 HB3 9 TRP 0.000000
141 CG 3.2880 -2.4620 1.0910 CG 9 TRP 0.000000
142 CD1 2.9250 -2.4360 2.3930 CD1 9 TRP 0.000000
143 HD1 1.9490 -2.7990 2.6780 HD1 9 TRP 0.000000
144 NE1 3.8550 -1.8450 3.2240 NE1 9 TRP 0.000000
145 HE1 3.8850 -1.8480 4.2340 HE1 9 TRP 0.000000
146 CE2 4.8270 -1.3030 2.4080 CE2 9 TRP 0.000000
147 CZ2 5.9110 -0.4710 2.7140 CZ2 9 TRP 0.000000
148 HZ2 6.1390 -0.1560 3.7210 HZ2 9 TRP 0.000000
149 CH2 6.8410 -0.1410 1.7220 CH2 9 TRP 0.000000
150 HH2 7.7250 0.4050 2.0180 HH2 9 TRP 0.000000
151 CZ3 6.5840 -0.5900 0.4210 CZ3 9 TRP 0.000000
152 HZ3 7.2310 -0.2350 -0.3680 HZ3 9 TRP 0.000000
153 CE3 5.4240 -1.2970 0.0820 CE3 9 TRP 0.000000
154 HE3 5.1390 -1.4650 -0.9460 HE3 9 TRP 0.000000
155 CD2 4.4790 -1.6200 1.0690 CD2 9 TRP 0.000000
156 C 2.9450 -5.5930 -0.1050 C 9 TRP 0.000000
157 O 3.0220 -6.6750 -0.6820 O 9 TRP 0.000000
158 N 2.5310 -5.6090 1.1640 N 10 THR 0.000000
159 H 2.7110 -4.7940 1.7310 H 10 THR 0.000000
160 CA 2.2540 -6.8740 1.8150 CA 10 THR 0.000000
161 HA 2.9820 -7.6670 1.6440 HA 10 THR 0.000000
162 CB 2.2070 -6.6220 3.3200 CB 10 THR 0.000000
163 HB 1.7220 -5.6670 3.5260 HB 10 THR 0.000000
164 CG2 1.4560 -7.6590 4.1490 CG2 10 THR 0.000000
165 HG21 1.5810 -7.4640 5.2140 HG21 10 THR 0.000000
166 HG22 0.4020 -7.4680 3.9460 HG22 10 THR 0.000000
167 HG23 1.7250 -8.6400 3.7550 HG23 10 THR 0.000000
168 OG1 3.4600 -6.5010 3.9540 OG1 10 THR 0.000000
169 HG1 3.3850 -6.0970 4.8220 HG1 10 THR 0.000000
170 C 0.8890 -7.3540 1.3440 C 10 THR 0.000000
171 O -0.1720 -6.7600 1.5240 O 10 THR 0.000000
172 N 0.9060 -8.5220 0.6990 N 11 TRP 0.000000
173 H 1.7230 -9.1150 0.7340 H 11 TRP 0.000000
174 CA -0.1880 -9.0660 -0.0800 CA 11 TRP 0.000000
175 HA -0.7370 -8.2200 -0.4950 HA 11 TRP 0.000000
176 CB 0.4120 -10.0100 -1.1170 CB 11 TRP 0.000000
177 HB2 1.1130 -10.7100 -0.6610 HB2 11 TRP 0.000000
178 HB3 0.8870 -9.3680 -1.8590 HB3 11 TRP 0.000000
179 CG -0.5390 -10.9280 -1.8160 CG 11 TRP 0.000000
180 CD1 -1.3130 -10.6860 -2.8980 CD1 11 TRP 0.000000
181 HD1 -1.3370 -9.7640 -3.4600 HD1 11 TRP 0.000000
182 NE1 -1.9710 -11.7860 -3.4110 NE1 11 TRP 0.000000
183 HE1 -2.3840 -11.8640 -4.3300 HE1 11 TRP 0.000000
184 CE2 -1.9570 -12.7630 -2.4370 CE2 11 TRP 0.000000
185 CZ2 -2.7850 -13.8650 -2.1910 CZ2 11 TRP 0.000000
186 HZ2 -3.6310 -14.0120 -2.8460 HZ2 11 TRP 0.000000
187 CH2 -2.6000 -14.7090 -1.0890 CH2 11 TRP 0.000000
188 HH2 -3.3150 -15.4730 -0.8230 HH2 11 TRP 0.000000
189 CZ3 -1.5180 -14.3450 -0.2780 CZ3 11 TRP 0.000000
190 HZ3 -1.3250 -14.9360 0.6040 HZ3 11 TRP 0.000000
191 CE3 -0.8090 -13.1460 -0.4190 CE3 11 TRP 0.000000
192 HE3 -0.0380 -12.8340 0.2700 HE3 11 TRP 0.000000
193 CD2 -1.0340 -12.2590 -1.4840 CD2 11 TRP 0.000000
194 C -1.0790 -9.7520 0.9460 C 11 TRP 0.000000
195 O -0.7100 -10.6730 1.6720 O 11 TRP 0.000000
196 N -2.3440 -9.3260 0.9490 N 12 LYS 0.000000
197 H -2.4560 -8.3390 0.7700 H 12 LYS 0.000000
198 CA -3.4700 -9.9260 1.6360 CA 12 LYS 0.000000
199 HA -3.0970 -10.4390 2.5220 HA 12 LYS 0.000000
200 CB -4.3840 -8.8140 2.1420 CB 12 LYS 0.000000
201 HB2 -5.3890 -9.1120 2.4400 HB2 12 LYS 0.000000
202 HB3 -4.4390 -8.0090 1.4090 HB3 12 LYS 0.000000
203 CG -3.7990 -8.0920 3.3520 CG 12 LYS 0.000000
204 HG2 -2.8890 -7.5660 3.0640 HG2 12 LYS 0.000000
205 HG3 -3.6910 -8.7240 4.2330 HG3 12 LYS 0.000000
206 CD -4.8480 -7.0240 3.6500 CD 12 LYS 0.000000
207 HD2 -5.6910 -7.4110 4.2220 HD2 12 LYS 0.000000
208 HD3 -5.1300 -6.4950 2.7400 HD3 12 LYS 0.000000
209 CE -4.1080 -6.0190 4.5290 CE 12 LYS 0.000000
210 HE2 -3.1830 -5.6350 4.0990 HE2 12 LYS 0.000000
211 HE3 -3.8850 -6.5530 5.4520 HE3 12 LYS 0.000000
212 NZ -4.8770 -4.8020 4.8290 NZ 12 LYS 0.000000
213 HZ1 -5.1320 -4.3050 3.9870 HZ1 12 LYS 0.000000
214 HZ2 -5.7180 -4.9680 5.3620 HZ2 12 LYS 0.000000
215 HZ3 -4.2500 -4.2630 5.4100 HZ3 12 LYS 0.000000
216 C -4.3950 -10.7780 0.7790 C 12 LYS 0.000000
217 O -4.4830 -11.9390 1.1720 O 12 LYS 0.000000
218 N -4.8320 -10.2020 -0.3440 N 13 NME 0.000000
219 H -4.6470 -9.2390 -0.5870 H 13 NME 0.000000
220 CH3 -5.7200 -10.8660 -1.2770 CH3 13 NME 0.000000
221 HH31 -5.5910 -11.9460 -1.3400 HH31 13 NME 0.000000
222 HH32 -6.7570 -10.8860 -0.9420 HH32 13 NME 0.000000
223 HH33 -5.7770 -10.3580 -2.2400 HH33 13 NME 0.000000
@<TRIPOS>BOND
1 1 5 1
2 5 7 1
3 5 12 1
4 7 10 1
5 12 13 1
6 14 16 1
7 16 18 1
8 16 36 1
9 18 21 1
10 21 22 1
11 21 35 1
12 22 24 1
13 24 26 1
14 26 27 1
15 26 35 1
16 27 29 1
17 29 31 1
18 31 33 1
19 33 35 1
20 36 37 1
21 38 40 1
22 40 42 1
23 40 50 1
24 42 44 1
25 42 48 1
26 50 51 1
27 52 54 1
28 54 56 1
29 54 74 1
30 56 59 1
31 59 60 1
32 59 73 1
33 60 62 1
34 62 64 1
35 64 65 1
36 64 73 1
37 65 67 1
38 67 69 1
39 69 71 1
40 71 73 1
41 74 75 1
42 76 78 1
43 78 80 1
44 78 89 1
45 80 83 1
46 83 86 1
47 86 87 1
48 86 88 1
49 89 90 1
50 91 93 1
51 93 95 1
52 93 103 1
53 95 98 1
54 98 99 1
55 98 100 1
56 103 104 1
57 105 107 1
58 107 110 1
59 110 111 1
60 112 114 1
61 114 116 1
62 114 132 1
63 116 119 1
64 119 122 1
65 122 125 1
66 125 128 1
67 132 133 1
68 134 136 1
69 136 138 1
70 136 156 1
71 138 141 1
72 141 142 1
73 141 155 1
74 142 144 1
75 144 146 1
76 146 147 1
77 146 155 1
78 147 149 1
79 149 151 1
80 151 153 1
81 153 155 1
82 156 157 1
83 158 160 1
84 160 162 1
85 160 170 1
86 162 164 1
87 162 168 1
88 170 171 1
89 172 174 1
90 174 176 1
91 174 194 1
92 176 179 1
93 179 180 1
94 179 193 1
95 180 182 1
96 182 184 1
97 184 185 1
98 184 193 1
99 185 187 1
100 187 189 1
101 189 191 1
102 191 193 1
103 194 195 1
104 196 198 1
105 198 200 1
106 198 216 1
107 200 203 1
108 203 206 1
109 206 209 1
110 209 212 1
111 216 217 1
112 218 220 1
113 12 14 1
114 36 38 1
115 50 52 1
116 74 76 1
117 89 91 1
118 103 105 1
119 110 112 1
120 132 134 1
121 156 158 1
122 170 172 1
123 194 196 1
124 216 218 1
125 1 2 1
126 1 3 1
127 1 4 1
128 5 6 1
129 7 8 1
130 7 9 1
131 10 11 1
132 14 15 1
133 16 17 1
134 18 19 1
135 18 20 1
136 22 23 1
137 24 25 1
138 27 28 1
139 29 30 1
140 31 32 1
141 33 34 1
142 38 39 1
143 40 41 1
144 42 43 1
145 44 45 1
146 44 46 1
147 44 47 1
148 48 49 1
149 52 53 1
150 54 55 1
151 56 57 1
152 56 58 1
153 60 61 1
154 62 63 1
155 65 66 1
156 67 68 1
157 69 70 1
158 71 72 1
159 76 77 1
160 78 79 1
161 80 81 1
162 80 82 1
163 83 84 1
164 83 85 1
165 91 92 1
166 93 94 1
167 95 96 1
168 95 97 1
169 100 101 1
170 100 102 1
171 105 106 1
172 107 108 1
173 107 109 1
174 112 113 1
175 114 115 1
176 116 117 1
177 116 118 1
178 119 120 1
179 119 121 1
180 122 123 1
181 122 124 1
182 125 126 1
183 125 127 1
184 128 129 1
185 128 130 1
186 128 131 1
187 134 135 1
188 136 137 1
189 138 139 1
190 138 140 1
191 142 143 1
192 144 145 1
193 147 148 1
194 149 150 1
195 151 152 1
196 153 154 1
197 158 159 1
198 160 161 1
199 162 163 1
200 164 165 1
201 164 166 1
202 164 167 1
203 168 169 1
204 172 173 1
205 174 175 1
206 176 177 1
207 176 178 1
208 180 181 1
209 182 183 1
210 185 186 1
211 187 188 1
212 189 190 1
213 191 192 1
214 196 197 1
215 198 199 1
216 200 201 1
217 200 202 1
218 203 204 1
219 203 205 1
220 206 207 1
221 206 208 1
222 209 210 1
223 209 211 1
224 212 213 1
225 212 214 1
226 212 215 1
227 218 219 1
228 220 221 1
229 220 222 1
230 220 223 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 **** ****
|
