Thank You Kenneth,
Below are the .mol2 files of the molecules within the .pdb file. At the end is a snapshot of a portion of the .pdb file. Can you or anyone else please help me find the discrepancies? I would really appreciate it.
Thank You,
Shalton Evans
PCB
13 13 1 0 0
SMALL
No Charge or Current Charge
.<TRIPOS>ATOM
1 O2 -0.8990 -1.0900 0.0400 os 1 PCB -0.469891
2 O3 -0.0760 0.9200 -0.1500 os 1 PCB -0.511527
3 C2 1.0280 0.0720 -0.4270 c3 1 PCB 0.500882
4 C1 -1.1880 0.2100 0.0190 c 1 PCB 0.986029
5 C3 0.5000 -1.2810 0.0500 c3 1 PCB 0.019778
6 H3 0.7470 -2.1020 -0.6060 h1 1 PCB 0.086557
7 H2 0.8170 -1.5160 1.0590 h1 1 PCB 0.102739
8 H1 1.1760 0.0680 -1.5010 h1 1 PCB 0.016797
9 C4 2.2670 0.5780 0.2770 c3 1 PCB -0.727510
10 H6 2.1040 0.6280 1.3480 hc 1 PCB 0.197252
11 H4 2.5250 1.5680 -0.0780 hc 1 PCB 0.197252
12 H5 3.1050 -0.0840 0.0810 hc 1 PCB 0.197252
13 O1 -2.2660 0.6600 0.1320 o 1 PCB -0.595610
.<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 4 1
4 2 3 1
5 5 6 1
6 5 7 1
7 3 8 1
8 5 3 1
9 9 10 1
10 9 11 1
11 9 12 1
12 3 9 1
13 4 13 2
.<TRIPOS>SUBSTRUCTURE
1 PCB 1 TEMP 0 **** **** 0 ROOT
ESC[^.<TRIPOS>MOLECULE
PCA
13 13 1 0 0
SMALL
No Charge or Current Charge
.<TRIPOS>ATOM
1 O2 -0.8990 -1.0730 -0.1000 os 1 PCA -0.469891
2 O3 -0.0640 0.9220 0.1700 os 1 PCA -0.511527
3 C2 1.0280 0.0560 0.4390 c3 1 PCA 0.500882
4 C1 -1.1790 0.2280 -0.0410 c 1 PCA 0.986029
5 C3 0.4970 -1.2760 -0.0910 c3 1 PCA 0.019778
6 H2 0.8310 -1.4810 -1.1010 h1 1 PCA 0.102739
7 H3 0.7250 -2.1200 0.5420 h1 1 PCA 0.086557
8 O1 -2.2510 0.6910 -0.1580 o 1 PCA -0.595610
9 H1 1.1560 0.0160 1.5140 h1 1 PCA 0.016797
10 C4 2.2840 0.5740 -0.2260 c3 1 PCA -0.727510
11 H6 2.1400 0.6600 -1.2970 hc 1 PCA 0.197252
12 H5 3.1130 -0.1010 -0.0370 hc 1 PCA 0.197252
13 H4 2.5430 1.5500 0.1660 hc 1 PCA 0.197252
.<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 4 1
4 2 3 1
5 5 6 1
6 5 7 1
7 4 8 2
8 3 9 1
9 10 11 1
10 10 12 1
11 10 13 1
12 3 10 1
13 3 5 1
.<TRIPOS>SUBSTRUCTURE
1 PCA 1 TEMP 0 **** **** 0 ROOT
~
~
~
~
~
~
~
~
~
ESC[^.<TRIPOS>MOLECULE
min2.pdb
196 258 1 0 0
SMALL
No Charge or Current Charge
.<TRIPOS>ATOM
1 C1 2.0620 16.1760 75.3790 ca 1 GRA -0.012500
2 H30 2.0650 15.7190 74.4000 ha 1 GRA 0.000000
3 C2 2.0480 17.5590 75.3810 ca 1 GRA -0.012500
4 H29 2.0420 18.0410 74.4190 ha 1 GRA 0.000000
5 C3 2.0350 18.2740 76.5830 ca 1 GRA -0.012500
6 C4 2.0400 17.5490 77.7840 ca 1 GRA -0.012500
7 C5 2.0530 16.1370 77.7860 ca 1 GRA -0.012500
8 C6 2.0630 15.4360 76.5640 ca 1 GRA -0.012500
9 C49 2.0690 14.0360 76.5650 ca 1 GRA -0.012500
10 C50 2.0780 13.3020 75.3740 ca 1 GRA -0.012500
11 HH3 2.0790 13.7740 74.3990 ha 1 GRA 0.000000
12 C51 2.0810 11.9320 75.3690 ca 1 GRA -0.012500
13 H11 2.0820 11.4620 74.4000 ha 1 GRA 0.000000
14 C52 2.0730 11.1970 76.5640 ca 1 GRA -0.012500
15 C53 2.0670 11.9120 77.7760 ca 1 GRA -0.012500
16 C54 2.0660 13.3150 77.7750 ca 1 GRA -0.012500
17 C58 2.0620 14.0240 78.9930 ca 1 GRA -0.012500
18 C10 2.0570 15.4220 78.9890 ca 1 GRA -0.012500
19 C9 2.0540 16.1160 80.2090 ca 1 GRA -0.012500
20 C8 2.0430 17.5170 80.2130 ca 1 GRA -0.012500
21 C7 2.0330 18.2300 79.0070 ca 1 GRA -0.012500
22 C36 2.0170 19.6310 79.0180 ca 1 GRA -0.012500
23 C35 2.0070 20.3560 77.8210 ca 1 GRA -0.012500
24 C33 2.0190 19.6840 76.5880 ca 1 GRA -0.012500
25 C34 2.0140 20.4580 75.4110 ca 1 GRA -0.012500
26 H28 2.0230 20.0160 74.4260 ha 1 GRA 0.000000
27 CC16 1.9940 21.8480 75.4590 ca 1 GRA -0.012500
28 H27 1.9910 22.4240 74.5360 ha 1 GRA 0.000000
29 CC14 1.9840 22.5000 76.6800 ca 1 GRA -0.012500
30 H26 1.9750 23.5870 76.7140 ha 1 GRA 0.000000
31 C100 1.9900 21.7580 77.8530 ca 1 GRA -0.012500
32 C101 1.9830 22.4300 79.0740 ca 1 GRA -0.012500
33 H25 1.9790 23.5170 79.0910 ha 1 GRA 0.000000
34 C102 1.9930 21.7160 80.2580 ca 1 GRA -0.012500
35 C103 1.9880 22.4010 81.4640 ca 1 GRA -0.012500
36 H24 1.9840 23.4890 81.4720 ha 1 GRA 0.000000
37 C37 2.0100 20.3160 80.2400 ca 1 GRA -0.012500
38 C38 2.0230 19.6020 81.4420 ca 1 GRA -0.012500
39 C11 2.0380 18.2090 81.4340 ca 1 GRA -0.012500
40 C12 2.0490 17.4990 82.6420 ca 1 GRA -0.012500
41 C13 2.0600 16.1050 82.6390 ca 1 GRA -0.012500
42 C14 2.0610 15.4100 81.4220 ca 1 GRA -0.012500
43 C62 2.0670 14.0110 81.4190 ca 1 GRA -0.012500
44 C57 2.0660 13.3130 80.2010 ca 1 GRA -0.012500
45 C56 2.0660 11.9110 80.2040 ca 1 GRA -0.012500
46 C55 2.0640 11.2070 78.9860 ca 1 GRA -0.012500
47 C90 2.0580 9.8040 78.9840 ca 1 GRA -0.012500
48 C86 2.0560 9.0910 77.7760 ca 1 GRA -0.012500
49 C81 2.0660 9.7940 76.5620 ca 1 GRA -0.012500
50 C82 2.0690 9.0560 75.3700 ca 1 GRA -0.012500
51 H12 2.0720 9.5160 74.3960 ha 1 GRA 0.000000
52 C83 2.0580 7.6770 75.3750 ca 1 GRA -0.012500
53 H34 2.0560 7.1960 74.4090 ha 1 GRA 0.000000
54 C84 2.0420 6.9550 76.5690 ca 1 GRA -0.012500
55 C85 2.0440 7.6850 77.7740 ca 1 GRA -0.012500
56 C87 2.0320 6.9920 79.0000 ca 1 GRA -0.012500
57 C88 2.0410 7.7110 80.2030 ca 1 GRA -0.012500
58 C89 2.0550 9.1020 80.2020 ca 1 GRA -0.012500
59 C94 2.0620 9.8170 81.4180 ca 1 GRA -0.012500
60 C59 2.0680 11.2090 81.4130 ca 1 GRA -0.012500
61 C60 2.0710 11.9130 82.6330 ca 1 GRA -0.012500
62 C61 2.0720 13.3070 82.6330 ca 1 GRA -0.012500
63 C66 2.0720 14.0090 83.8510 ca 1 GRA -0.012500
64 C18 2.0670 15.3990 83.8520 ca 1 GRA -0.012500
65 C17 2.0630 16.1010 85.0700 ca 1 GRA -0.012500
66 C16 2.0520 17.4950 85.0710 ca 1 GRA -0.012500
67 C15 2.0430 18.1970 83.8580 ca 1 GRA -0.012500
68 C40 2.0260 19.5930 83.8600 ca 1 GRA -0.012500
69 C39 2.0150 20.2960 82.6540 ca 1 GRA -0.012500
70 CC15 1.9960 21.6970 82.6650 ca 1 GRA -0.012500
71 C109 1.9860 22.3880 83.8680 ca 1 GRA -0.012500
72 HH2 1.9770 23.4770 83.8630 ha 1 GRA 0.000000
73 C110 1.9910 21.6890 85.0650 ca 1 GRA -0.012500
74 C111 1.9730 22.3880 86.2740 ca 1 GRA -0.012500
75 H13 1.9540 23.4720 86.2650 ha 1 GRA 0.000000
76 C41 2.0130 20.2940 85.0710 ca 1 GRA -0.012500
77 C42 2.0230 19.5900 86.2800 ca 1 GRA -0.012500
78 C19 2.0430 18.1960 86.2820 ca 1 GRA -0.012500
79 C20 2.0490 17.5020 87.4990 ca 1 GRA -0.012500
80 C21 2.0610 16.1010 87.4980 ca 1 GRA -0.012500
81 C22 2.0670 15.4000 86.2830 ca 1 GRA -0.012500
82 C70 2.0720 14.0060 86.2860 ca 1 GRA -0.012500
83 C65 2.0740 13.3010 85.0650 ca 1 GRA -0.012500
84 C64 2.0740 11.9110 85.0680 ca 1 GRA -0.012500
85 C63 2.0720 11.2090 83.8470 ca 1 GRA -0.012500
86 C98 2.0660 9.8170 83.8480 ca 1 GRA -0.012500
87 C93 2.0590 9.1110 82.6300 ca 1 GRA -0.012500
88 C92 2.0440 7.7210 82.6350 ca 1 GRA -0.012500
89 C91 2.0330 7.0130 81.4200 ca 1 GRA -0.012500
90 CC12 2.0100 5.6180 81.4310 ca 1 GRA -0.012500
91 CC11 1.9980 4.9070 80.2220 ca 1 GRA -0.012500
92 C127 2.0120 5.5980 79.0050 ca 1 GRA -0.012500
93 C128 2.0050 4.8720 77.8040 ca 1 GRA -0.012500
94 C129 2.0230 5.5480 76.5730 ca 1 GRA -0.012500
95 C130 2.0190 4.7750 75.3980 ca 1 GRA -0.012500
96 H35 2.0320 5.2190 74.4100 ha 1 GRA 0.000000
97 C131 1.9970 3.3870 75.4380 ca 1 GRA -0.012500
98 H1 1.9890 2.8110 74.5210 ha 1 GRA 0.000000
99 C132 1.9790 2.7300 76.6600 ca 1 GRA -0.012500
100 H2 1.9620 1.6450 76.6900 ha 1 GRA 0.000000
101 C118 1.9830 3.4720 77.8360 ca 1 GRA -0.012500
102 C119 1.9640 2.7940 79.0500 ca 1 GRA -0.012500
103 H3 1.9450 1.7090 79.0690 ha 1 GRA 0.000000
104 C120 1.9710 3.5110 80.2420 ca 1 GRA -0.012500
105 C121 1.9510 2.8190 81.4460 ca 1 GRA -0.012500
106 H4 1.9280 1.7330 81.4490 ha 1 GRA 0.000000
107 C122 1.9610 3.5260 82.6430 ca 1 GRA -0.012500
108 C123 1.9340 2.8240 83.8490 ca 1 GRA -0.012500
109 H5 1.9010 1.7420 83.8400 ha 1 GRA 0.000000
110 C124 1.9940 4.9200 82.6390 ca 1 GRA -0.012500
111 CC13 2.0070 5.6260 83.8450 ca 1 GRA -0.012500
112 C95 2.0340 7.0170 83.8460 ca 1 GRA -0.012500
113 C96 2.0450 7.7220 85.0600 ca 1 GRA -0.012500
114 C97 2.0610 9.1110 85.0620 ca 1 GRA -0.012500
115 CC10 2.0660 9.8130 86.2770 ca 1 GRA -0.012500
116 C67 2.0720 11.2070 86.2800 ca 1 GRA -0.012500
117 C68 2.0720 11.9070 87.4960 ca 1 GRA -0.012500
118 C69 2.0720 13.3020 87.4970 ca 1 GRA -0.012500
119 C74 2.0690 14.0060 88.7150 ca 1 GRA -0.012500
120 C26 2.0630 15.4070 88.7150 ca 1 GRA -0.012500
121 C25 2.0570 16.1180 89.9260 ca 1 GRA -0.012500
122 C24 2.0440 17.5170 89.9240 ca 1 GRA -0.012500
123 C23 2.0370 18.2080 88.7090 ca 1 GRA -0.012500
124 C44 2.0160 19.6060 88.7010 ca 1 GRA -0.012500
125 C43 2.0060 20.2980 87.4880 ca 1 GRA -0.012500
126 C112 1.9800 21.6920 87.4770 ca 1 GRA -0.012500
127 C113 1.9580 22.3940 88.6740 ca 1 GRA -0.012500
128 H21 1.9330 23.4790 88.6680 ha 1 GRA 0.000000
129 C114 1.9710 21.7140 89.8930 ca 1 GRA -0.012500
130 C115 1.9530 22.5080 91.0900 cc 1 GRA -0.012500
131 C116 1.9760 21.8430 92.3640 cc 1 GRA -0.012500
132 C47 2.0070 20.3810 92.3150 ca 1 GRA -0.012500
133 C48 2.0370 19.6720 93.5200 ca 1 GRA -0.012500
134 C31 2.0570 18.2940 93.5330 ca 1 GRA -0.012500
135 H16 2.0890 17.8370 94.5140 ha 1 GRA 0.000000
136 H17 2.0540 20.1810 94.4730 ha 1 GRA 0.000000
137 C117 1.9680 22.6280 93.4870 c2 1 GRA -0.012500
138 H18 1.9460 23.7130 93.4020 ha 1 GRA 0.000000
139 H19 1.9870 22.2320 94.4920 ha 1 GRA 0.000000
140 H20 1.9270 23.5920 91.0410 ha 1 GRA 0.000000
141 C45 2.0000 20.3230 89.9040 ca 1 GRA -0.012500
142 C46 2.0140 19.6480 91.1270 ca 1 GRA -0.012500
143 C27 2.0360 18.2390 91.1310 ca 1 GRA -0.012500
144 C28 2.0510 17.5410 92.3520 ca 1 GRA -0.012500
145 C29 2.0620 16.1370 92.3480 ca 1 GRA -0.012500
146 C32 2.0740 15.4130 93.5450 ca 1 GRA -0.012500
147 C80 2.0780 14.0310 93.5430 ca 1 GRA -0.012500
148 C77 2.0740 13.3010 92.3520 ca 1 GRA -0.012500
149 H14 2.0940 13.5710 94.5180 ha 1 GRA 0.000000
150 H15 2.0850 15.8800 94.5150 ha 1 GRA 0.000000
151 C30 2.0620 15.4180 91.1420 ca 1 GRA -0.012500
152 C78 2.0680 14.0110 91.1380 ca 1 GRA -0.012500
153 C73 2.0700 13.3030 89.9270 ca 1 GRA -0.012500
154 C72 2.0700 11.9020 89.9270 ca 1 GRA -0.012500
155 C71 2.0690 11.1980 88.7120 ca 1 GRA -0.012500
156 C145 2.0630 9.8010 88.7080 ca 1 GRA -0.012500
157 C146 2.0590 9.1030 87.4940 ca 1 GRA -0.012500
158 C147 2.0430 7.7100 87.4880 ca 1 GRA -0.012500
159 C99 2.0330 7.0120 86.2720 ca 1 GRA -0.012500
160 C136 2.0020 5.6210 86.2650 ca 1 GRA -0.012500
161 C125 1.9860 4.9190 85.0570 ca 1 GRA -0.012500
162 C126 1.9450 3.5250 85.0520 ca 1 GRA -0.012500
163 C137 1.9120 2.8240 86.2500 ca 1 GRA -0.012500
164 H6 1.8670 1.7390 86.2430 ha 1 GRA 0.000000
165 C138 1.9340 3.5160 87.4590 ca 1 GRA -0.012500
166 C139 1.9080 2.8130 88.6600 ca 1 GRA -0.012500
167 H7 1.8600 1.7250 88.6460 ha 1 GRA 0.000000
168 C140 1.9810 4.9110 87.4730 ca 1 GRA -0.012500
169 C141 2.0010 5.5990 88.6890 ca 1 GRA -0.012500
170 C148 2.0310 6.9970 88.6950 ca 1 GRA -0.012500
171 C149 2.0430 7.6860 89.9140 ca 1 GRA -0.012500
172 C150 2.0580 9.0880 89.9190 ca 1 GRA -0.012500
173 C133 2.0650 9.7830 91.1350 ca 1 GRA -0.012500
174 C75 2.0700 11.1890 91.1350 ca 1 GRA -0.012500
175 C76 2.0760 11.9000 92.3520 ca 1 GRA -0.012500
176 C79 2.0880 11.1600 93.5390 ca 1 GRA -0.012500
177 H36 2.1100 11.6250 94.5170 ha 1 GRA 0.000000
178 C134 2.0840 9.7900 93.5390 ca 1 GRA -0.012500
179 HH1 2.1000 9.3140 94.5090 ha 1 GRA 0.000000
180 C151 2.0690 9.0630 92.3420 ca 1 GRA -0.012500
181 C152 2.0570 7.6550 92.3390 ca 1 GRA -0.012500
182 C153 2.0370 6.9630 91.1220 ca 1 GRA -0.012500
183 C104 2.0100 5.5580 91.1110 ca 1 GRA -0.012500
184 C142 1.9860 4.8800 89.8880 ca 1 GRA -0.012500
185 C143 1.9420 3.4890 89.8710 ca 1 GRA -0.012500
186 C144 1.9270 2.6900 91.0700 cc 1 GRA -0.012500
187 H8 1.8860 1.6100 91.0210 ha 1 GRA 0.000000
188 C105 1.9710 3.3570 92.3510 cc 1 GRA -0.012500
189 C106 1.9680 2.5700 93.4650 c2 1 GRA -0.012500
190 H9 1.9980 2.9650 94.4750 ha 1 GRA 0.000000
191 H10 1.9330 1.4840 93.3850 ha 1 GRA 0.000000
192 C107 2.0070 4.8150 92.3010 ca 1 GRA -0.012500
193 C108 2.0410 5.5240 93.5050 ca 1 GRA -0.012500
194 H22 2.0550 5.0150 94.4580 ha 1 GRA 0.000000
195 C135 2.0650 6.9060 93.5200 ca 1 GRA -0.012500
196 H23 2.0990 7.3580 94.5030 ha 1 GRA 0.000000
.<TRIPOS>MOLECULERETURN)
PF6
7 6 1 0 0
SMALL
No Charge or Current Charge
.<TRIPOS>ATOM
1 P1 0.0000 0.0000 0.0000 p5 1 PF6 1.449998
2 F1 0.0000 0.0000 1.6060 f 1 PF6 -0.408333
3 F2 0.0000 1.6060 0.0000 f 1 PF6 -0.408333
4 F3 -1.6060 0.0000 0.0000 f 1 PF6 -0.408333
5 F4 0.0000 0.0000 -1.6060 f 1 PF6 -0.408333
6 F5 0.0000 -1.6060 0.0000 f 1 PF6 -0.408333
7 F6 1.6060 0.0000 0.0000 f 1 PF6 -0.408333
.<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1
5 1 6 1
6 1 7 1
PDB File
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1
ATOM 1 C1 GRA X 1 2.062 16.176 75.379 0.00 0.00
ATOM 2 H30 GRA X 1 2.065 15.719 74.400 0.00 0.00
ATOM 3 C2 GRA X 1 2.048 17.559 75.381 0.00 0.00
ATOM 4 H29 GRA X 1 2.042 18.041 74.419 0.00 0.00
ATOM 5 C3 GRA X 1 2.035 18.274 76.583 0.00 0.00
ATOM 6 C4 GRA X 1 2.040 17.549 77.784 0.00 0.00
ATOM 7 C5 GRA X 1 2.053 16.137 77.786 0.00 0.00
ATOM 8 C6 GRA X 1 2.063 15.436 76.564 0.00 0.00
ATOM 9 C49 GRA X 1 2.069 14.036 76.565 0.00 0.00
ATOM 10 C50 GRA X 1 2.078 13.302 75.374 0.00 0.00
ATOM 11 3HH GRA X 1 2.079 13.774 74.399 0.00 0.00
ATOM 12 C51 GRA X 1 2.081 11.932 75.369 0.00 0.00
ATOM 13 1H1 GRA X 1 2.082 11.462 74.400 0.00 0.00
ATOM 14 C52 GRA X 1 2.073 11.197 76.564 0.00 0.00
ATOM 15 C53 GRA X 1 2.067 11.912 77.776 0.00 0.00
ATOM 16 C54 GRA X 1 2.066 13.315 77.775 0.00 0.00
ATOM 17 C58 GRA X 1 2.062 14.024 78.993 0.00 0.00
ATOM 18 C10 GRA X 1 2.057 15.422 78.989 0.00 0.00
ATOM 19 C9 GRA X 1 2.054 16.116 80.209 0.00 0.00
ATOM 20 C8 GRA X 1 2.043 17.517 80.213 0.00 0.00
ATOM 21 C7 GRA X 1 2.033 18.230 79.007 0.00 0.00
ATOM 22 C36 GRA X 1 2.017 19.631 79.018 0.00 0.00
ATOM 23 C35 GRA X 1 2.007 20.356 77.821 0.00 0.00
ATOM 24 C33 GRA X 1 2.019 19.684 76.588 0.00 0.00
ATOM 25 C34 GRA X 1 2.014 20.458 75.411 0.00 0.00
ATOM 26 H28 GRA X 1 2.023 20.016 74.426 0.00 0.00
ATOM 27 CC1 GRA X 1 1.994 21.848 75.459 0.00 0.00
ATOM 28 H27 GRA X 1 1.991 22.424 74.536 0.00 0.00
ATOM 29 CC1 GRA X 1 1.984 22.500 76.680 0.00 0.00
ATOM 30 H26 GRA X 1 1.975 23.587 76.714 0.00 0.00
ATOM 31 C10 GRA X 1 1.990 21.758 77.853 0.00 0.00
ATOM 32 C10 GRA X 1 1.983 22.430 79.074 0.00 0.00
ATOM 33 H25 GRA X 1 1.979 23.517 79.091 0.00 0.00
ATOM 34 C10 GRA X 1 1.993 21.716 80.258 0.00 0.00
ATOM 35 C10 GRA X 1 1.988 22.401 81.464 0.00 0.00
ATOM 36 H24 GRA X 1 1.984 23.489 81.472 0.00 0.00
ATOM 37 C37 GRA X 1 2.010 20.316 80.240 0.00 0.00
ATOM 38 C38 GRA X 1 2.023 19.602 81.442 0.00 0.00
ATOM 39 C11 GRA X 1 2.038 18.209 81.434 0.00 0.00
ATOM 40 C12 GRA X 1 2.049 17.499 82.642 0.00 0.00
ATOM 41 C13 GRA X 1 2.060 16.105 82.639 0.00 0.00
ATOM 42 C14 GRA X 1 2.061 15.410 81.422 0.00 0.00
ATOM 43 C62 GRA X 1 2.067 14.011 81.419 0.00 0.00
ATOM 44 C57 GRA X 1 2.066 13.313 80.201 0.00 0.00
ATOM 45 C56 GRA X 1 2.066 11.911 80.204 0.00 0.00
ATOM 46 C55 GRA X 1 2.064 11.207 78.986 0.00 0.00
ATOM 47 C90 GRA X 1 2.058 9.804 78.984 0.00 0.00
ATOM 48 C86 GRA X 1 2.056 9.091 77.776 0.00 0.00
ATOM 49 C81 GRA X 1 2.066 9.794 76.562 0.00 0.00
ATOM 50 C82 GRA X 1 2.069 9.056 75.370 0.00 0.00
ATOM 51 2H1 GRA X 1 2.072 9.516 74.396 0.00 0.00
ATOM 52 C83 GRA X 1 2.058 7.677 75.375 0.00 0.00
ATOM 53 H34 GRA X 1 2.056 7.196 74.409 0.00 0.00
ATOM 54 C84 GRA X 1 2.042 6.955 76.569 0.00 0.00
ATOM 55 C85 GRA X 1 2.044 7.685 77.774 0.00 0.00
ATOM 56 C87 GRA X 1 2.032 6.992 79.000 0.00 0.00
ATOM 57 C88 GRA X 1 2.041 7.711 80.203 0.00 0.00
ATOM 58 C89 GRA X 1 2.055 9.102 80.202 0.00 0.00
ATOM 59 C94 GRA X 1 2.062 9.817 81.418 0.00 0.00
ATOM 60 C59 GRA X 1 2.068 11.209 81.413 0.00 0.00
ATOM 61 C60 GRA X 1 2.071 11.913 82.633 0.00 0.00
ATOM 62 C61 GRA X 1 2.072 13.307 82.633 0.00 0.00
ATOM 63 C66 GRA X 1 2.072 14.009 83.851 0.00 0.00
ATOM 64 C18 GRA X 1 2.067 15.399 83.852 0.00 0.00
ATOM 65 C17 GRA X 1 2.063 16.101 85.070 0.00 0.00
ATOM 66 C16 GRA X 1 2.052 17.495 85.071 0.00 0.00
ATOM 67 C15 GRA X 1 2.043 18.197 83.858 0.00 0.00
ATOM 68 C40 GRA X 1 2.026 19.593 83.860 0.00 0.00
ATOM 69 C39 GRA X 1 2.015 20.296 82.654 0.00 0.00
ATOM 70 CC1 GRA X 1 1.996 21.697 82.665 0.00 0.00
ATOM 71 C10 GRA X 1 1.986 22.388 83.868 0.00 0.00
ATOM 72 2HH GRA X 1 1.977 23.477 83.863 0.00 0.00
ATOM 73 C11 GRA X 1 1.991 21.689 85.065 0.00 0.00
ATOM 74 C11 GRA X 1 1.973 22.388 86.274 0.00 0.00
ATOM 75 3H1 GRA X 1 1.954 23.472 86.265 0.00 0.00
ATOM 76 C41 GRA X 1 2.013 20.294 85.071 0.00 0.00
ATOM 77 C42 GRA X 1 2.023 19.590 86.280 0.00 0.00
ATOM 78 C19 GRA X 1 2.043 18.196 86.282 0.00 0.00
ATOM 79 C20 GRA X 1 2.049 17.502 87.499 0.00 0.00
ATOM 80 C21 GRA X 1 2.061 16.101 87.498 0.00 0.00
ATOM 81 C22 GRA X 1 2.067 15.400 86.283 0.00 0.00
ATOM 82 C70 GRA X 1 2.072 14.006 86.286 0.00 0.00
ATOM 83 C65 GRA X 1 2.074 13.301 85.065 0.00 0.00
ATOM 84 C64 GRA X 1 2.074 11.911 85.068 0.00 0.00
ATOM 85 C63 GRA X 1 2.072 11.209 83.847 0.00 0.00
ATOM 86 C98 GRA X 1 2.066 9.817 83.848 0.00 0.00
ATOM 87 C93 GRA X 1 2.059 9.111 82.630 0.00 0.00
ATOM 88 C92 GRA X 1 2.044 7.721 82.635 0.00 0.00
ATOM 89 C91 GRA X 1 2.033 7.013 81.420 0.00 0.00
ATOM 90 CC1 GRA X 1 2.010 5.618 81.431 0.00 0.00
ATOM 91 CC1 GRA X 1 1.998 4.907 80.222 0.00 0.00
ATOM 92 C12 GRA X 1 2.012 5.598 79.005 0.00 0.00
ATOM 93 C12 GRA X 1 2.005 4.872 77.804 0.00 0.00
ATOM 94 C12 GRA X 1 2.023 5.548 76.573 0.00 0.00
ATOM 95 C13 GRA X 1 2.019 4.775 75.398 0.00 0.00
ATOM 96 H35 GRA X 1 2.032 5.219 74.410 0.00 0.00
ATOM 97 C13 GRA X 1 1.997 3.387 75.438 0.00 0.00
ATOM 98 H1 GRA X 1 1.989 2.811 74.521 0.00 0.00
ATOM 99 C13 GRA X 1 1.979 2.730 76.660 0.00 0.00
ATOM 100 H2 GRA X 1 1.962 1.645 76.690 0.00 0.00
ATOM 101 C11 GRA X 1 1.983 3.472 77.836 0.00 0.00
ATOM 102 C11 GRA X 1 1.964 2.794 79.050 0.00 0.00
ATOM 103 H3 GRA X 1 1.945 1.709 79.069 0.00 0.00
ATOM 104 C12 GRA X 1 1.971 3.511 80.242 0.00 0.00
ATOM 105 C12 GRA X 1 1.951 2.819 81.446 0.00 0.00
ATOM 106 H4 GRA X 1 1.928 1.733 81.449 0.00 0.00
ATOM 107 C12 GRA X 1 1.961 3.526 82.643 0.00 0.00
ATOM 108 C12 GRA X 1 1.934 2.824 83.849 0.00 0.00
ATOM 109 H5 GRA X 1 1.901 1.742 83.840 0.00 0.00
ATOM 110 C12 GRA X 1 1.994 4.920 82.639 0.00 0.00
ATOM 111 CC1 GRA X 1 2.007 5.626 83.845 0.00 0.00
ATOM 112 C95 GRA X 1 2.034 7.017 83.846 0.00 0.00
ATOM 113 C96 GRA X 1 2.045 7.722 85.060 0.00 0.00
ATOM 114 C97 GRA X 1 2.061 9.111 85.062 0.00 0.00
ATOM 115 CC1 GRA X 1 2.066 9.813 86.277 0.00 0.00
ATOM 116 C67 GRA X 1 2.072 11.207 86.280 0.00 0.00
ATOM 117 C68 GRA X 1 2.072 11.907 87.496 0.00 0.00
ATOM 118 C69 GRA X 1 2.072 13.302 87.497 0.00 0.00
ATOM 119 C74 GRA X 1 2.069 14.006 88.715 0.00 0.00
ATOM 120 C26 GRA X 1 2.063 15.407 88.715 0.00 0.00
ATOM 121 C25 GRA X 1 2.057 16.118 89.926 0.00 0.00
ATOM 122 C24 GRA X 1 2.044 17.517 89.924 0.00 0.00
ATOM 123 C23 GRA X 1 2.037 18.208 88.709 0.00 0.00
ATOM 124 C44 GRA X 1 2.016 19.606 88.701 0.00 0.00
ATOM 125 C43 GRA X 1 2.006 20.298 87.488 0.00 0.00
ATOM 126 C11 GRA X 1 1.980 21.692 87.477 0.00 0.00
ATOM 127 C11 GRA X 1 1.958 22.394 88.674 0.00 0.00
ATOM 128 1H2 GRA X 1 1.933 23.479 88.668 0.00 0.00
ATOM 129 C11 GRA X 1 1.971 21.714 89.893 0.00 0.00
ATOM 130 C11 GRA X 1 1.953 22.508 91.090 0.00 0.00
ATOM 131 C11 GRA X 1 1.976 21.843 92.364 0.00 0.00
ATOM 132 C47 GRA X 1 2.007 20.381 92.315 0.00 0.00
ATOM 133 C48 GRA X 1 2.037 19.672 93.520 0.00 0.00
ATOM 134 C31 GRA X 1 2.057 18.294 93.533 0.00 0.00
ATOM 135 H16 GRA X 1 2.089 17.837 94.514 0.00 0.00
ATOM 136 H17 GRA X 1 2.054 20.181 94.473 0.00 0.00
ATOM 137 C11 GRA X 1 1.968 22.628 93.487 0.00 0.00
ATOM 138 H18 GRA X 1 1.946 23.713 93.402 0.00 0.00
ATOM 139 H19 GRA X 1 1.987 22.232 94.492 0.00 0.00
ATOM 140 H20 GRA X 1 1.927 23.592 91.041 0.00 0.00
ATOM 141 C45 GRA X 1 2.000 20.323 89.904 0.00 0.00
ATOM 142 C46 GRA X 1 2.014 19.648 91.127 0.00 0.00
ATOM 143 C27 GRA X 1 2.036 18.239 91.131 0.00 0.00
ATOM 144 C28 GRA X 1 2.051 17.541 92.352 0.00 0.00
ATOM 145 C29 GRA X 1 2.062 16.137 92.348 0.00 0.00
ATOM 146 C32 GRA X 1 2.074 15.413 93.545 0.00 0.00
ATOM 147 C80 GRA X 1 2.078 14.031 93.543 0.00 0.00
ATOM 148 C77 GRA X 1 2.074 13.301 92.352 0.00 0.00
ATOM 149 H14 GRA X 1 2.094 13.571 94.518 0.00 0.00
ATOM 150 H15 GRA X 1 2.085 15.880 94.515 0.00 0.00
ATOM 151 C30 GRA X 1 2.062 15.418 91.142 0.00 0.00
ATOM 152 C78 GRA X 1 2.068 14.011 91.138 0.00 0.00
ATOM 153 C73 GRA X 1 2.070 13.303 89.927 0.00 0.00
ATOM 154 C72 GRA X 1 2.070 11.902 89.927 0.00 0.00
ATOM 155 C71 GRA X 1 2.069 11.198 88.712 0.00 0.00
ATOM 156 C14 GRA X 1 2.063 9.801 88.708 0.00 0.00
ATOM 157 C14 GRA X 1 2.059 9.103 87.494 0.00 0.00
ATOM 158 C14 GRA X 1 2.043 7.710 87.488 0.00 0.00
ATOM 159 C99 GRA X 1 2.033 7.012 86.272 0.00 0.00
ATOM 160 C13 GRA X 1 2.002 5.621 86.265 0.00 0.00
ATOM 161 C12 GRA X 1 1.986 4.919 85.057 0.00 0.00
ATOM 162 C12 GRA X 1 1.945 3.525 85.052 0.00 0.00
ATOM 163 C13 GRA X 1 1.912 2.824 86.250 0.00 0.00
ATOM 164 H6 GRA X 1 1.867 1.739 86.243 0.00 0.00
ATOM 165 C13 GRA X 1 1.934 3.516 87.459 0.00 0.00
ATOM 166 C13 GRA X 1 1.908 2.813 88.660 0.00 0.00
ATOM 167 H7 GRA X 1 1.860 1.725 88.646 0.00 0.00
ATOM 168 C14 GRA X 1 1.981 4.911 87.473 0.00 0.00
ATOM 169 C14 GRA X 1 2.001 5.599 88.689 0.00 0.00
ATOM 170 C14 GRA X 1 2.031 6.997 88.695 0.00 0.00
ATOM 171 C14 GRA X 1 2.043 7.686 89.914 0.00 0.00
ATOM 172 C15 GRA X 1 2.058 9.088 89.919 0.00 0.00
ATOM 173 C13 GRA X 1 2.065 9.783 91.135 0.00 0.00
ATOM 174 C75 GRA X 1 2.070 11.189 91.135 0.00 0.00
ATOM 175 C76 GRA X 1 2.076 11.900 92.352 0.00 0.00
ATOM 176 C79 GRA X 1 2.088 11.160 93.539 0.00 0.00
ATOM 177 H36 GRA X 1 2.110 11.625 94.517 0.00 0.00
ATOM 178 C13 GRA X 1 2.084 9.790 93.539 0.00 0.00
ATOM 179 1HH GRA X 1 2.100 9.314 94.509 0.00 0.00
ATOM 180 C15 GRA X 1 2.069 9.063 92.342 0.00 0.00
ATOM 181 C15 GRA X 1 2.057 7.655 92.339 0.00 0.00
ATOM 182 C15 GRA X 1 2.037 6.963 91.122 0.00 0.00
ATOM 183 C10 GRA X 1 2.010 5.558 91.111 0.00 0.00
ATOM 184 C14 GRA X 1 1.986 4.880 89.888 0.00 0.00
ATOM 185 C14 GRA X 1 1.942 3.489 89.871 0.00 0.00
ATOM 186 C14 GRA X 1 1.927 2.690 91.070 0.00 0.00
ATOM 187 H8 GRA X 1 1.886 1.610 91.021 0.00 0.00
ATOM 188 C10 GRA X 1 1.971 3.357 92.351 0.00 0.00
ATOM 189 C10 GRA X 1 1.968 2.570 93.465 0.00 0.00
ATOM 190 H9 GRA X 1 1.998 2.965 94.475 0.00 0.00
ATOM 191 H10 GRA X 1 1.933 1.484 93.385 0.00 0.00
ATOM 192 C10 GRA X 1 2.007 4.815 92.301 0.00 0.00
ATOM 193 C10 GRA X 1 2.041 5.524 93.505 0.00 0.00
ATOM 194 2H2 GRA X 1 2.055 5.015 94.458 0.00 0.00
ATOM 195 C13 GRA X 1 2.065 6.906 93.520 0.00 0.00
ATOM 196 3H2 GRA X 1 2.099 7.358 94.503 0.00 0.00
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ATOM 992 H4 PCA X 20 10.605 13.165 72.634 0.00 0.00
ATOM 993 O2 PCB X 21 11.123 19.754 68.429 0.00 0.00
ATOM 994 O3 PCB X 21 12.623 18.643 69.587 0.00 0.00
ATOM 995 C2 PCB X 21 11.400 18.400 70.294 0.00 0.00
ATOM 996 C1 PCB X 21 12.420 19.390 68.495 0.00 0.00
ATOM 997 C3 PCB X 21 10.447 19.399 69.655 0.00 0.00
ATOM 998 H3 PCB X 21 9.485 18.938 69.444 0.00 0.00
ATOM 999 H2 PCB X 21 10.327 20.259 70.324 0.00 0.00
ATOM 1000 H1 PCB X 21 11.075 17.384 70.101 0.00 0.00
ATOM 1001 C4 PCB X 21 11.668 18.600 71.769 0.00 0.00
ATOM 1002 H6 PCB X 21 12.038 19.601 71.957 0.00 0.00
ATOM 1003 H4 PCB X 21 12.406 17.888 72.118 0.00 0.00
ATOM 1004 H5 PCB X 21 10.755 18.451 72.338 0.00 0.00
ATOM 1005 O1 PCB X 21 13.227 19.632 67.613 0.00 0.00
ATOM 1006 O2 PCA X 22 11.320 10.143 69.227 0.00 0.00
ATOM 1007 O3 PCA X 22 11.299 7.993 69.664 0.00 0.00
ATOM 1008 C2 PCA X 22 10.343 8.527 70.593 0.00 0.00
ATOM 1009 C1 PCA X 22 11.951 8.972 69.020 0.00 0.00
ATOM 1010 C3 PCA X 22 10.259 9.996 70.204 0.00 0.00
ATOM 1011 H2 PCA X 22 10.431 10.612 71.094 0.00 0.00
ATOM 1012 H3 PCA X 22 9.290 10.242 69.768 0.00 0.00
ATOM 1013 O1 PCA X 22 12.874 8.816 68.235 0.00 0.00
ATOM 1014 H1 PCA X 22 9.375 8.029 70.493 0.00 0.00
ATOM 1015 C4 PCA X 22 10.913 8.333 71.983 0.00 0.00
ATOM 1016 H6 PCA X 22 11.867 8.842 72.141 0.00 0.00
ATOM 1017 H5 PCA X 22 11.041 7.279 72.242 0.00 0.00
ATOM 1018 H4 PCA X 22 10.224 8.734 72.738 0.00 0.00
ATOM 1019 O2 PCB X 23 11.806 4.880 68.347 0.00 0.00
ATOM 1020 O3 PCB X 23 13.041 3.770 69.788 0.00 0.00
ATOM 1021 C2 PCB X 23 11.716 3.608 70.290 0.00 0.00
ATOM 1022 C1 PCB X 23 13.056 4.481 68.661 0.00 0.00
ATOM 1023 C3 PCB X 23 10.907 4.575 69.436 0.00 0.00
ATOM 1024 H3 PCB X 23 9.991 4.102 69.080 0.00 0.00
ATOM 1025 H2 PCB X 23 10.694 5.479 70.018 0.00 0.00
ATOM 1026 H1 PCB X 23 11.422 2.584 70.091 0.00 0.00
ATOM 1027 C4 PCB X 23 11.709 3.882 71.777 0.00 0.00
ATOM 1028 H6 PCB X 23 12.048 4.891 71.981 0.00 0.00
ATOM 1029 H4 PCB X 23 12.362 3.189 72.292 0.00 0.00
ATOM 1030 H5 PCB X 23 10.705 3.763 72.174 0.00 0.00
ATOM 1031 O1 PCB X 23 14.028 4.641 67.942 0.00 0.00
ATOM 1032 O2 PCA X 24 9.369 25.160 68.634 0.00 0.00
ATOM 1033 O3 PCA X 24 11.035 23.756 68.880 0.00 0.00
ATOM 1034 C2 PCA X 24 10.071 23.350 69.850 0.00 0.00
ATOM 1035 C1 PCA X 24 10.581 24.797 68.171 0.00 0.00
ATOM 1036 C3 PCA X 24 9.112 24.529 69.913 0.00 0.00
ATOM 1037 H2 PCA X 24 9.342 25.212 70.740 0.00 0.00
ATOM 1038 H3 PCA X 24 8.081 24.180 70.002 0.00 0.00
ATOM 1039 O1 PCA X 24 11.097 25.264 67.164 0.00 0.00
ATOM 1040 H1 PCA X 24 9.532 22.471 69.469 0.00 0.00
ATOM 1041 C4 PCA X 24 10.788 23.054 71.153 0.00 0.00
ATOM 1042 H6 PCA X 24 11.572 22.284 71.041 0.00 0.00
ATOM 1043 H5 PCA X 24 11.243 23.957 71.568 0.00 0.00
ATOM 1044 H4 PCA X 24 10.054 22.681 71.895 0.00 0.00
ATOM 1045 O2 PCB X 25 10.544 19.292 58.414 0.00 0.00
ATOM 1046 O3 PCB X 25 11.684 17.587 59.193 0.00 0.00
ATOM 1047 C2 PCB X 25 10.640 17.805 60.136 0.00 0.00
ATOM 1048 C1 PCB X 25 11.486 18.373 58.125 0.00 0.00
ATOM 1049 C3 PCB X 25 10.214 19.222 59.816 0.00 0.00
ATOM 1050 H3 PCB X 25 10.806 19.946 60.388 0.00 0.00
ATOM 1051 H2 PCB X 25 9.148 19.349 59.997 0.00 0.00
ATOM 1052 H1 PCB X 25 10.950 17.723 61.172 0.00 0.00
ATOM 1053 C4 PCB X 25 11.687 17.212 59.220 0.00 0.00
ATOM 1054 H6 PCB X 25 11.357 17.250 58.188 0.00 0.00
ATOM 1055 H4 PCB X 25 11.877 16.179 59.483 0.00 0.00
ATOM 1056 H5 PCB X 25 12.618 17.764 59.310 0.00 0.00
ATOM 1057 O1 PCB X 25 12.040 18.274 57.047 0.00 0.00
ATOM 1058 O2 PCA X 26 10.503 14.449 60.061 0.00 0.00
ATOM 1059 O3 PCA X 26 11.791 13.367 61.470 0.00 0.00
ATOM 1060 C2 PCA X 26 10.480 12.884 61.729 0.00 0.00
ATOM 1061 C1 PCA X 26 11.785 14.142 60.376 0.00 0.00
ATOM 1062 C3 PCA X 26 9.620 13.963 61.094 0.00 0.00
ATOM 1063 H2 PCA X 26 9.418 14.745 61.833 0.00 0.00
ATOM 1064 H3 PCA X 26 8.690 13.552 60.693 0.00 0.00
ATOM 1065 O1 PCA X 26 12.748 14.405 59.682 0.00 0.00
ATOM 1066 H1 PCA X 26 10.366 11.939 61.197 0.00 0.00
ATOM 1067 C4 PCA X 26 10.248 12.705 63.217 0.00 0.00
ATOM 1068 H6 PCA X 26 9.962 13.629 63.714 0.00 0.00
ATOM 1069 H5 PCA X 26 9.423 12.032 63.438 0.00 0.00
ATOM 1070 H4 PCA X 26 11.124 12.291 63.709 0.00 0.00
ATOM 1071 O2 PCB X 27 9.927 9.500 60.494 0.00 0.00
ATOM 1072 O3 PCB X 27 11.029 8.690 62.220 0.00 0.00
ATOM 1073 C2 PCB X 27 9.654 8.562 62.572 0.00 0.00
ATOM 1074 C1 PCB X 27 11.133 9.122 60.956 0.00 0.00
ATOM 1075 C3 PCB X 27 8.999 9.507 61.587 0.00 0.00
ATOM 1076 H3 PCB X 27 8.968 10.500 62.029 0.00 0.00
ATOM 1077 H2 PCB X 27 8.004 9.189 61.304 0.00 0.00
ATOM 1078 H1 PCB X 27 9.380 8.819 63.589 0.00 0.00
ATOM 1079 C4 PCB X 27 11.154 8.420 62.447 0.00 0.00
ATOM 1080 H6 PCB X 27 11.427 8.117 61.442 0.00 0.00
ATOM 1081 H4 PCB X 27 11.523 7.677 63.143 0.00 0.00
ATOM 1082 H5 PCB X 27 11.639 9.366 62.670 0.00 0.00
ATOM 1083 O1 PCB X 27 12.134 9.162 60.274 0.00 0.00
ATOM 1084 O2 PCA X 28 10.288 5.222 60.769 0.00 0.00
ATOM 1085 O3 PCA X 28 11.525 4.183 62.212 0.00 0.00
ATOM 1086 C2 PCA X 28 10.200 3.877 62.615 0.00 0.00
ATOM 1087 C1 PCA X 28 11.539 5.020 61.199 0.00 0.00
ATOM 1088 C3 PCA X 28 9.416 4.253 61.398 0.00 0.00
ATOM 1089 H2 PCA X 28 9.288 3.334 60.817 0.00 0.00
ATOM 1090 H3 PCA X 28 8.442 4.654 61.708 0.00 0.00
ATOM 1091 O1 PCA X 28 12.534 5.389 60.613 0.00 0.00
ATOM 1092 H1 PCA X 28 10.040 2.832 62.910 0.00 0.00
ATOM 1093 C4 PCA X 28 9.786 4.794 63.708 0.00 0.00
ATOM 1094 H6 PCA X 28 10.047 5.833 63.584 0.00 0.00
ATOM 1095 H5 PCA X 28 8.712 4.691 63.909 0.00 0.00
ATOM 1096 H4 PCA X 28 10.299 4.416 64.583 0.00 0.00
ATOM 1097 O2 ECA X 29 7.804 11.347 67.169 0.00 0.00
ATOM 1098 C3 ECA X 29 7.089 10.224 67.709 0.00 0.00
ATOM 1099 C2 ECA X 29 5.802 10.852 68.297 0.00 0.00
ATOM 1100 O3 ECA X 29 5.919 12.226 67.870 0.00 0.00
ATOM 1101 C1 ECA X 29 7.063 12.469 67.196 0.00 0.00
ATOM 1102 H2 ECA X 29 7.649 9.797 68.548 0.00 0.00
ATOM 1103 H4 ECA X 29 6.994 9.492 66.896 0.00 0.00
ATOM 1104 H1 ECA X 29 5.900 10.778 69.387 0.00 0.00
ATOM 1105 H3 ECA X 29 4.815 10.459 67.997 0.00 0.00
ATOM 1106 O1 ECA X 29 7.309 13.465 66.534 0.00 0.00
ATOM 1107 O2 ECA X 30 7.603 7.237 67.576 0.00 0.00
ATOM 1108 C3 ECA X 30 8.493 6.351 68.258 0.00 0.00
ATOM 1109 C2 ECA X 30 7.582 5.744 69.326 0.00 0.00
ATOM 1110 O3 ECA X 30 6.292 5.911 68.705 0.00 0.00
ATOM 1111 C1 ECA X 30 6.319 6.984 67.900 0.00 0.00
ATOM 1112 H2 ECA X 30 9.334 6.894 68.690 0.00 0.00
ATOM 1113 H4 ECA X 30 8.859 5.597 67.557 0.00 0.00
ATOM 1114 H1 ECA X 30 7.644 6.315 70.262 0.00 0.00
ATOM 1115 H3 ECA X 30 7.809 4.701 69.549 0.00 0.00
ATOM 1116 O1 ECA X 30 5.375 7.592 67.441 0.00 0.00
ATOM 1117 O2 ECA X 31 5.886 2.940 66.761 0.00 0.00
ATOM 1118 C3 ECA X 31 6.397 1.888 67.593 0.00 0.00
ATOM 1119 C2 ECA X 31 7.773 2.396 67.977 0.00 0.00
ATOM 1120 O3 ECA X 31 7.982 3.446 67.007 0.00 0.00
ATOM 1121 C1 ECA X 31 6.850 3.776 66.363 0.00 0.00
ATOM 1122 H2 ECA X 31 6.509 0.978 67.005 0.00 0.00
ATOM 1123 H4 ECA X 31 5.747 1.715 68.454 0.00 0.00
ATOM 1124 H1 ECA X 31 7.773 2.779 68.999 0.00 0.00
ATOM 1125 H3 ECA X 31 8.521 1.604 67.892 0.00 0.00
ATOM 1126 O1 ECA X 31 6.768 4.564 65.435 0.00 0.00
ATOM 1127 O2 ECA X 32 7.856 16.916 66.338 0.00 0.00
ATOM 1128 C3 ECA X 32 8.371 16.331 67.558 0.00 0.00
ATOM 1129 C2 ECA X 32 7.149 16.263 68.456 0.00 0.00
ATOM 1130 O3 ECA X 32 6.055 16.501 67.538 0.00 0.00
ATOM 1131 C1 ECA X 32 6.501 16.933 66.346 0.00 0.00
ATOM 1132 H2 ECA X 32 9.156 16.952 68.009 0.00 0.00
ATOM 1133 H4 ECA X 32 8.728 15.314 67.376 0.00 0.00
ATOM 1134 H1 ECA X 32 7.205 17.042 69.213 0.00 0.00
ATOM 1135 H3 ECA X 32 7.083 15.292 68.943 0.00 0.00
ATOM 1136 O1 ECA X 32 5.837 17.325 65.401 0.00 0.00
ATOM 1137 O2 ECA X 33 7.781 21.723 66.512 0.00 0.00
ATOM 1138 C3 ECA X 33 8.442 20.685 67.254 0.00 0.00
ATOM 1139 C2 ECA X 33 7.286 19.993 67.983 0.00 0.00
ATOM 1140 O3 ECA X 33 6.142 20.491 67.267 0.00 0.00
ATOM 1141 C1 ECA X 33 6.439 21.627 66.614 0.00 0.00
ATOM 1142 H2 ECA X 33 8.951 19.989 66.579 0.00 0.00
ATOM 1143 H4 ECA X 33 9.157 21.122 67.957 0.00 0.00
ATOM 1144 H1 ECA X 33 7.252 20.297 69.035 0.00 0.00
ATOM 1145 H3 ECA X 33 7.332 18.901 67.946 0.00 0.00
ATOM 1146 O1 ECA X 33 5.669 22.304 65.957 0.00 0.00
ATOM 1147 O2 ECA X 34 4.968 25.560 67.487 0.00 0.00
ATOM 1148 C3 ECA X 34 5.266 25.122 68.822 0.00 0.00
ATOM 1149 C2 ECA X 34 3.899 25.121 69.518 0.00 0.00
ATOM 1150 O3 ECA X 34 3.029 25.674 68.508 0.00 0.00
ATOM 1151 C1 ECA X 34 3.677 25.896 67.362 0.00 0.00
ATOM 1152 H2 ECA X 34 5.695 24.128 68.766 0.00 0.00
ATOM 1153 H4 ECA X 34 5.972 25.795 69.311 0.00 0.00
ATOM 1154 H1 ECA X 34 3.892 25.736 70.427 0.00 0.00
ATOM 1155 H3 ECA X 34 3.583 24.102 69.766 0.00 0.00
ATOM 1156 O1 ECA X 34 3.163 26.236 66.316 0.00 0.00
ATOM 1157 O2 ECA X 35 4.972 24.199 62.171 0.00 0.00
ATOM 1158 C3 ECA X 35 5.935 24.063 63.240 0.00 0.00
ATOM 1159 C2 ECA X 35 5.613 25.224 64.179 0.00 0.00
ATOM 1160 O3 ECA X 35 4.396 25.755 63.604 0.00 0.00
ATOM 1161 C1 ECA X 35 4.002 25.084 62.510 0.00 0.00
ATOM 1162 H2 ECA X 35 6.954 24.101 62.861 0.00 0.00
ATOM 1163 H4 ECA X 35 5.766 23.122 63.761 0.00 0.00
ATOM 1164 H1 ECA X 35 5.433 24.875 65.204 0.00 0.00
ATOM 1165 H3 ECA X 35 6.413 25.972 64.184 0.00 0.00
ATOM 1166 O1 ECA X 35 3.038 25.333 61.805 0.00 0.00
ATOM 1167 O2 ECA X 36 7.051 20.829 60.855 0.00 0.00
ATOM 1168 C3 ECA X 36 6.386 20.699 62.136 0.00 0.00
ATOM 1169 C2 ECA X 36 7.517 20.889 63.117 0.00 0.00
ATOM 1170 O3 ECA X 36 8.451 21.667 62.324 0.00 0.00
ATOM 1171 C1 ECA X 36 8.159 21.594 61.011 0.00 0.00
ATOM 1172 H2 ECA X 36 5.867 19.745 62.305 0.00 0.00
ATOM 1173 H4 ECA X 36 5.703 21.537 62.276 0.00 0.00
ATOM 1174 H1 ECA X 36 7.925 19.913 63.410 0.00 0.00
ATOM 1175 H3 ECA X 36 7.145 21.426 63.995 0.00 0.00
ATOM 1176 O1 ECA X 36 8.801 22.027 60.074 0.00 0.00
ATOM 1177 O2 ECA X 37 6.477 17.641 60.748 0.00 0.00
ATOM 1178 C3 ECA X 37 7.012 16.382 61.125 0.00 0.00
ATOM 1179 C2 ECA X 37 5.791 15.463 60.991 0.00 0.00
ATOM 1180 O3 ECA X 37 4.949 16.196 60.122 0.00 0.00
ATOM 1181 C1 ECA X 37 5.225 17.497 60.264 0.00 0.00
ATOM 1182 H2 ECA X 37 7.783 16.053 60.412 0.00 0.00
ATOM 1183 H4 ECA X 37 7.416 16.404 62.156 0.00 0.00
ATOM 1184 H1 ECA X 37 5.303 15.340 61.967 0.00 0.00
ATOM 1185 H3 ECA X 37 6.064 14.477 60.580 0.00 0.00
ATOM 1186 O1 ECA X 37 4.639 18.426 59.734 0.00 0.00
ATOM 1187 O2 ECA X 38 7.108 11.854 62.498 0.00 0.00
ATOM 1188 C3 ECA X 38 6.060 10.888 62.421 0.00 0.00
ATOM 1189 C2 ECA X 38 4.818 11.759 62.311 0.00 0.00
ATOM 1190 O3 ECA X 38 5.321 13.050 62.687 0.00 0.00
ATOM 1191 C1 ECA X 38 6.646 13.036 62.943 0.00 0.00
ATOM 1192 H2 ECA X 38 6.057 10.265 63.325 0.00 0.00
ATOM 1193 H4 ECA X 38 6.198 10.297 61.526 0.00 0.00
ATOM 1194 H1 ECA X 38 4.009 11.444 62.981 0.00 0.00
ATOM 1195 H3 ECA X 38 4.479 11.787 61.282 0.00 0.00
ATOM 1196 O1 ECA X 38 7.336 14.025 63.058 0.00 0.00
ATOM 1197 O2 ECA X 39 6.339 7.737 60.485 0.00 0.00
ATOM 1198 C3 ECA X 39 6.889 6.479 60.923 0.00 0.00
ATOM 1199 C2 ECA X 39 6.041 6.177 62.137 0.00 0.00
ATOM 1200 O3 ECA X 39 4.812 6.862 61.788 0.00 0.00
ATOM 1201 C1 ECA X 39 5.133 7.922 61.050 0.00 0.00
ATOM 1202 H2 ECA X 39 7.922 6.597 61.233 0.00 0.00
ATOM 1203 H4 ECA X 39 6.772 5.703 60.157 0.00 0.00
ATOM 1204 H1 ECA X 39 6.504 6.650 63.007 0.00 0.00
ATOM 1205 H3 ECA X 39 5.928 5.110 62.317 0.00 0.00
ATOM 1206 O1 ECA X 39 4.476 8.877 60.683 0.00 0.00
ATOM 1207 O2 ECA X 40 5.089 1.841 60.390 0.00 0.00
ATOM 1208 C3 ECA X 40 5.636 1.318 61.619 0.00 0.00
ATOM 1209 C2 ECA X 40 6.852 2.198 61.884 0.00 0.00
ATOM 1210 O3 ECA X 40 6.703 3.229 60.882 0.00 0.00
ATOM 1211 C1 ECA X 40 5.626 3.034 60.100 0.00 0.00
ATOM 1212 H2 ECA X 40 5.931 0.274 61.498 0.00 0.00
ATOM 1213 H4 ECA X 40 4.904 1.434 62.427 0.00 0.00
ATOM 1214 H1 ECA X 40 6.838 2.625 62.898 0.00 0.00
ATOM 1215 H3 ECA X 40 7.776 1.638 61.722 0.00 0.00
ATOM 1216 O1 ECA X 40 5.274 3.778 59.202 0.00 0.00
ATOM 1217 O2 ECA X 41 6.755 3.317 56.554 0.00 0.00
ATOM 1218 C3 ECA X 41 6.936 2.000 56.055 0.00 0.00
ATOM 1219 C2 ECA X 41 8.344 2.084 55.459 0.00 0.00
ATOM 1220 O3 ECA X 41 8.897 3.199 56.187 0.00 0.00
ATOM 1221 C1 ECA X 41 7.938 3.842 56.901 0.00 0.00
ATOM 1222 H2 ECA X 41 6.144 1.742 55.346 0.00 0.00
ATOM 1223 H4 ECA X 41 6.913 1.331 56.922 0.00 0.00
ATOM 1224 H1 ECA X 41 8.935 1.181 55.647 0.00 0.00
ATOM 1225 H3 ECA X 41 8.323 2.316 54.392 0.00 0.00
ATOM 1226 O1 ECA X 41 8.092 4.878 57.498 0.00 0.00
ATOM 1227 O2 ECA X 42 11.185 -0.018 58.715 0.00 0.00
ATOM 1228 C3 ECA X 42 12.356 0.395 59.446 0.00 0.00
ATOM 1229 C2 ECA X 42 11.901 1.709 60.082 0.00 0.00
ATOM 1230 O3 ECA X 42 10.754 2.048 59.276 0.00 0.00
ATOM 1231 C1 ECA X 42 10.241 0.941 58.698 0.00 0.00
ATOM 1232 H2 ECA X 42 13.188 0.562 58.754 0.00 0.00
ATOM 1233 H4 ECA X 42 12.626 -0.349 60.206 0.00 0.00
ATOM 1234 H1 ECA X 42 11.594 1.541 61.122 0.00 0.00
ATOM 1235 H3 ECA X 42 12.668 2.492 60.048 0.00 0.00
ATOM 1236 O1 ECA X 42 9.195 0.880 58.082 0.00 0.00
ATOM 1237 O2 ECA X 43 11.762 0.963 64.726 0.00 0.00
ATOM 1238 C3 ECA X 43 13.181 0.704 64.880 0.00 0.00
ATOM 1239 C2 ECA X 43 13.366 1.156 66.349 0.00 0.00
ATOM 1240 O3 ECA X 43 12.261 2.092 66.510 0.00 0.00
ATOM 1241 C1 ECA X 43 11.252 1.780 65.671 0.00 0.00
ATOM 1242 H2 ECA X 43 13.726 1.259 64.086 0.00 0.00
ATOM 1243 H4 ECA X 43 13.396 -0.365 64.806 0.00 0.00
ATOM 1244 H1 ECA X 43 13.161 0.262 66.949 0.00 0.00
ATOM 1245 H3 ECA X 43 14.327 1.621 66.675 0.00 0.00
ATOM 1246 O1 ECA X 43 10.147 2.267 65.601 0.00 0.00
ATOM 1247 O2 ECA X 44 11.972 6.023 65.373 0.00 0.00
ATOM 1248 C3 ECA X 44 13.020 5.172 64.897 0.00 0.00
ATOM 1249 C2 ECA X 44 13.746 6.106 63.943 0.00 0.00
ATOM 1250 O3 ECA X 44 13.434 7.389 64.526 0.00 0.00
ATOM 1251 C1 ECA X 44 12.346 7.304 65.332 0.00 0.00
ATOM 1252 H2 ECA X 44 12.624 4.261 64.447 0.00 0.00
ATOM 1253 H4 ECA X 44 13.649 4.933 65.746 0.00 0.00
ATOM 1254 H1 ECA X 44 14.822 5.937 63.913 0.00 0.00
ATOM 1255 H3 ECA X 44 13.321 6.055 62.942 0.00 0.00
ATOM 1256 O1 ECA X 44 11.695 8.248 65.689 0.00 0.00
ATOM 1257 O2 ECA X 45 12.802 12.989 65.487 0.00 0.00
ATOM 1258 C3 ECA X 45 12.563 11.790 66.261 0.00 0.00
ATOM 1259 C2 ECA X 45 13.079 10.733 65.309 0.00 0.00
ATOM 1260 O3 ECA X 45 13.930 11.468 64.399 0.00 0.00
ATOM 1261 C1 ECA X 45 13.683 12.792 64.490 0.00 0.00
ATOM 1262 H2 ECA X 45 11.502 11.636 66.503 0.00 0.00
ATOM 1263 H4 ECA X 45 13.159 11.776 67.183 0.00 0.00
ATOM 1264 H1 ECA X 45 13.613 9.975 65.886 0.00 0.00
ATOM 1265 H3 ECA X 45 12.243 10.297 64.756 0.00 0.00
ATOM 1266 O1 ECA X 45 14.073 13.628 63.694 0.00 0.00
ATOM 1267 O2 ECA X 46 12.161 17.192 66.269 0.00 0.00
ATOM 1268 C3 ECA X 46 11.640 15.852 66.266 0.00 0.00
ATOM 1269 C2 ECA X 46 11.300 15.677 64.799 0.00 0.00
ATOM 1270 O3 ECA X 46 12.201 16.604 64.170 0.00 0.00
ATOM 1271 C1 ECA X 46 12.699 17.467 65.077 0.00 0.00
ATOM 1272 H2 ECA X 46 10.786 15.726 66.931 0.00 0.00
ATOM 1273 H4 ECA X 46 12.443 15.169 66.545 0.00 0.00
ATOM 1274 H1 ECA X 46 11.543 14.680 64.448 0.00 0.00
ATOM 1275 H3 ECA X 46 10.258 15.952 64.608 0.00 0.00
ATOM 1276 O1 ECA X 46 13.417 18.386 64.764 0.00 0.00
ATOM 1277 O2 ECA X 47 11.039 21.454 65.579 0.00 0.00
ATOM 1278 C3 ECA X 47 10.879 20.368 64.668 0.00 0.00
ATOM 1279 C2 ECA X 47 11.957 20.690 63.639 0.00 0.00
ATOM 1280 O3 ECA X 47 12.878 21.462 64.422 0.00 0.00
ATOM 1281 C1 ECA X 47 12.309 21.911 65.570 0.00 0.00
ATOM 1282 H2 ECA X 47 9.871 20.362 64.257 0.00 0.00
ATOM 1283 H4 ECA X 47 11.085 19.440 65.205 0.00 0.00
ATOM 1284 H1 ECA X 47 11.564 21.308 62.829 0.00 0.00
ATOM 1285 H3 ECA X 47 12.447 19.803 63.239 0.00 0.00
ATOM 1286 O1 ECA X 47 12.740 22.853 66.184 0.00 0.00
ATOM 1287 O2 ECA X 48 8.984 25.135 63.328 0.00 0.00
ATOM 1288 C3 ECA X 48 9.587 24.449 64.449 0.00 0.00
ATOM 1289 C2 ECA X 48 11.039 24.318 63.993 0.00 0.00
ATOM 1290 O3 ECA X 48 11.123 25.182 62.839 0.00 0.00
ATOM 1291 C1 ECA X 48 9.914 25.661 62.513 0.00 0.00
ATOM 1292 H2 ECA X 48 9.122 23.472 64.641 0.00 0.00
ATOM 1293 H4 ECA X 48 9.515 25.070 65.349 0.00 0.00
ATOM 1294 H1 ECA X 48 11.731 24.624 64.786 0.00 0.00
ATOM 1295 H3 ECA X 48 11.247 23.298 63.681 0.00 0.00
ATOM 1296 O1 ECA X 48 9.684 26.360 61.540 0.00 0.00
ATOM 1297 O2 ECA X 49 5.880 7.440 55.898 0.00 0.00
ATOM 1298 C3 ECA X 49 6.440 6.369 55.129 0.00 0.00
ATOM 1299 C2 ECA X 49 7.909 6.784 55.039 0.00 0.00
ATOM 1300 O3 ECA X 49 8.014 7.738 56.108 0.00 0.00
ATOM 1301 C1 ECA X 49 6.822 8.012 56.671 0.00 0.00
ATOM 1302 H2 ECA X 49 5.957 6.264 54.158 0.00 0.00
ATOM 1303 H4 ECA X 49 6.305 5.450 55.697 0.00 0.00
ATOM 1304 H1 ECA X 49 8.595 5.947 55.213 0.00 0.00
ATOM 1305 H3 ECA X 49 8.129 7.276 54.089 0.00 0.00
ATOM 1306 O1 ECA X 49 6.604 8.833 57.541 0.00 0.00
ATOM 1307 O2 ECA X 50 6.553 12.010 55.110 0.00 0.00
ATOM 1308 C3 ECA X 50 7.215 10.812 54.691 0.00 0.00
ATOM 1309 C2 ECA X 50 8.616 10.983 55.288 0.00 0.00
ATOM 1310 O3 ECA X 50 8.384 11.970 56.304 0.00 0.00
ATOM 1311 C1 ECA X 50 7.183 12.565 56.172 0.00 0.00
ATOM 1312 H2 ECA X 50 7.209 10.728 53.602 0.00 0.00
ATOM 1313 H4 ECA X 50 6.691 9.968 55.140 0.00 0.00
ATOM 1314 H1 ECA X 50 9.010 10.067 55.742 0.00 0.00
ATOM 1315 H3 ECA X 50 9.322 11.384 54.554 0.00 0.00
ATOM 1316 O1 ECA X 50 6.782 13.514 56.795 0.00 0.00
ATOM 1317 O2 ECA X 51 6.802 17.562 56.096 0.00 0.00
ATOM 1318 C3 ECA X 51 7.244 16.368 55.431 0.00 0.00
ATOM 1319 C2 ECA X 51 8.591 16.108 56.118 0.00 0.00
ATOM 1320 O3 ECA X 51 8.457 16.873 57.334 0.00 0.00
ATOM 1321 C1 ECA X 51 7.414 17.724 57.285 0.00 0.00
ATOM 1322 H2 ECA X 51 7.319 16.531 54.352 0.00 0.00
ATOM 1323 H4 ECA X 51 6.527 15.568 55.640 0.00 0.00
ATOM 1324 H1 ECA X 51 8.761 15.051 56.350 0.00 0.00
ATOM 1325 H3 ECA X 51 9.428 16.497 55.530 0.00 0.00
ATOM 1326 O1 ECA X 51 7.159 18.598 58.096 0.00 0.00
ATOM 1327 O2 ECA X 52 8.050 21.567 54.653 0.00 0.00
ATOM 1328 C3 ECA X 52 7.988 20.358 55.427 0.00 0.00
ATOM 1329 C2 ECA X 52 9.443 19.924 55.416 0.00 0.00
ATOM 1330 O3 ECA X 52 9.921 20.544 54.202 0.00 0.00
ATOM 1331 C1 ECA X 52 9.120 21.566 53.841 0.00 0.00
ATOM 1332 H2 ECA X 52 7.362 19.625 54.904 0.00 0.00
ATOM 1333 H4 ECA X 52 7.636 20.528 56.452 0.00 0.00
ATOM 1334 H1 ECA X 52 9.943 20.354 56.290 0.00 0.00
ATOM 1335 H3 ECA X 52 9.555 18.833 55.398 0.00 0.00
ATOM 1336 O1 ECA X 52 9.290 22.297 52.883 0.00 0.00
ATOM 1337 O2 ECA X 53 4.938 23.892 55.569 0.00 0.00
ATOM 1338 C3 ECA X 53 6.207 23.602 56.189 0.00 0.00
ATOM 1339 C2 ECA X 53 6.429 24.855 57.019 0.00 0.00
ATOM 1340 O3 ECA X 53 5.740 25.804 56.183 0.00 0.00
ATOM 1341 C1 ECA X 53 4.757 25.224 55.480 0.00 0.00
ATOM 1342 H2 ECA X 53 6.973 23.544 55.414 0.00 0.00
ATOM 1343 H4 ECA X 53 6.184 22.688 56.785 0.00 0.00
ATOM 1344 H1 ECA X 53 5.935 24.781 57.996 0.00 0.00
ATOM 1345 H3 ECA X 53 7.489 25.110 57.142 0.00 0.00
ATOM 1346 O1 ECA X 53 3.970 25.780 54.734 0.00 0.00
ATOM 1347 O2 ECA X 54 10.534 6.267 57.090 0.00 0.00
ATOM 1348 C3 ECA X 54 11.386 5.176 57.474 0.00 0.00
ATOM 1349 C2 ECA X 54 12.779 5.782 57.284 0.00 0.00
ATOM 1350 O3 ECA X 54 12.497 7.192 57.165 0.00 0.00
ATOM 1351 C1 ECA X 54 11.172 7.447 57.121 0.00 0.00
ATOM 1352 H2 ECA X 54 11.213 4.306 56.832 0.00 0.00
ATOM 1353 H4 ECA X 54 11.203 4.901 58.519 0.00 0.00
ATOM 1354 H1 ECA X 54 13.435 5.601 58.144 0.00 0.00
ATOM 1355 H3 ECA X 54 13.243 5.424 56.359 0.00 0.00
ATOM 1356 O1 ECA X 54 10.680 8.528 56.866 0.00 0.00
ATOM 1357 O2 ECA X 55 11.869 12.878 56.945 0.00 0.00
ATOM 1358 C3 ECA X 55 11.733 11.692 57.778 0.00 0.00
ATOM 1359 C2 ECA X 55 12.677 10.744 57.050 0.00 0.00
ATOM 1360 O3 ECA X 55 13.621 11.663 56.452 0.00 0.00
ATOM 1361 C1 ECA X 55 13.065 12.884 56.316 0.00 0.00
ATOM 1362 H2 ECA X 55 10.701 11.317 57.804 0.00 0.00
ATOM 1363 H4 ECA X 55 12.088 11.894 58.801 0.00 0.00
ATOM 1364 H1 ECA X 55 13.154 10.020 57.713 0.00 0.00
ATOM 1365 H3 ECA X 55 12.126 10.238 56.257 0.00 0.00
ATOM 1366 O1 ECA X 55 13.504 13.741 55.571 0.00 0.00
ATOM 1367 P1 PF6 X 56 3.707 21.738 3.584 0.00 0.00
ATOM 1368 F1 PF6 X 56 2.700 21.368 4.743 0.00 0.00
ATOM 1369 F2 PF6 X 56 2.985 20.720 2.584 0.00 0.00
ATOM 1370 F3 PF6 X 56 4.726 22.144 2.417 0.00 0.00
ATOM 1371 F4 PF6 X 56 4.709 20.590 4.055 0.00 0.00
ATOM 1372 F5 PF6 X 56 4.447 22.772 4.557 0.00 0.00
ATOM 1373 F6 PF6 X 56 2.729 22.894 3.095 0.00 0.00
ATOM 1374 P1 PF6 X 57 3.707 1.738 23.584 0.00 0.00
ATOM 1375 F1 PF6 X 57 2.700 1.368 24.743 0.00 0.00
ATOM 1376 F2 PF6 X 57 2.985 0.720 22.584 0.00 0.00
ATOM 1377 F3 PF6 X 57 4.726 2.144 22.417 0.00 0.00
ATOM 1378 F4 PF6 X 57 4.709 0.590 24.055 0.00 0.00
ATOM 1379 F5 PF6 X 57 4.447 2.772 24.557 0.00 0.00
ATOM 1380 F6 PF6 X 57 2.729 2.894 23.095 0.00 0.00
ATOM 4002 P1 PF6 X 56 17.527 21.738 3.584 0.00 0.00
ATOM 4003 F1 PF6 X 56 16.520 21.368 4.743 0.00 0.00
ATOM 4004 F2 PF6 X 56 16.805 20.720 2.584 0.00 0.00
ATOM 4005 F3 PF6 X 56 18.546 22.144 2.417 0.00 0.00
ATOM 4006 F4 PF6 X 56 18.529 20.590 4.055 0.00 0.00
ATOM 4007 F5 PF6 X 56 18.267 22.772 4.557 0.00 0.00
ATOM 4008 F6 PF6 X 56 16.549 22.894 3.095 0.00 0.00
ATOM 4009 P1 PF6 X 57 17.527 1.738 23.584 0.00 0.00
ATOM 4010 F1 PF6 X 57 16.520 1.368 24.743 0.00 0.00
ATOM 4011 F2 PF6 X 57 16.805 0.720 22.584 0.00 0.00
ATOM 4012 F3 PF6 X 57 18.546 2.144 22.417 0.00 0.00
ATOM 4013 F4 PF6 X 57 18.529 0.590 24.055 0.00 0.00
ATOM 4014 F5 PF6 X 57 18.267 2.772 24.557 0.00 0.00
ATOM 4015 F6 PF6 X 57 16.549 2.894 23.095 0.00 0.00
________________________________________
From: Kenneth Huang <kennethneltharion.gmail.com>
Sent: Friday, July 10, 2015 3:55 PM
To: AMBER Mailing List
Subject: Re: [AMBER] FATAL: Atom () does not have a type????
Hi,
The atom name issue is usually because the residue or atom names in your
mol2 file don't match what's in your parameter files- they have to be
identical, so that could be what's up.
And I may have missed it in scanning your log, but is there a reason why
you haven't loaded your .lib files? I believe those tend to contain the
atom names for your atoms.
Best,
Kenneth
On Fri, Jul 10, 2015 at 4:36 PM, Evans, Shalton <shalton.ccs.msstate.edu>
wrote:
>
> ________________________________
>
>
>
> Good Day,
>
>
> I am trying to generate a .prmtop file for a non-conventional system. I
> loaded all of parameter files in to Leap and was prompted with errors on
> every single atom. "FATAL: Atom () does not have a type. I saw people
> having trouble with this in the past and tried applying their solutions but
> nothing seems to work. Below is the Leap output when I attempt to create
> the .prmtop file.?
>
>
>
>
> $AMBERHOME/bin/tleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff99SB
>
> -I: Adding /usr/local/amber10/x86_64/dat/leap/prep to search path.
>
> -I: Adding /usr/local/amber10/x86_64/dat/leap/lib to search path.
>
> -I: Adding /usr/local/amber10/x86_64/dat/leap/parm to search path.
>
> -I: Adding /usr/local/amber10/x86_64/dat/leap/cmd to search path.
>
> -s: Ignoring startup file: leaprc
>
> -f: Source /usr/local/amber10/x86_64/dat/leap/cmd/leaprc.ff99SB.
>
>
> Welcome to LEaP!
>
> Sourcing: /usr/local/amber10/x86_64/dat/leap/cmd/leaprc.ff99SB
>
> Log file: ./leap.log
>
> Loading parameters: /usr/local/amber10/x86_64/dat/leap/parm/parm99.dat
>
> Reading title:
>
> PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP
> incl.02/04/99
>
> Loading parameters: /usr/local/amber10/x86_64/dat/leap/parm/frcmod.ff99SB
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> Modification/update of parm99.dat (Hornak & Simmerling)
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/all_nucleic94.lib
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/all_amino94.lib
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/all_aminoct94.lib
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/all_aminont94.lib
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/ions94.lib
>
> Loading library: /usr/local/amber10/x86_64/dat/leap/lib/solvents.lib
>
> > source leaprc.gaff
>
> ----- Source: /usr/local/amber10/x86_64/dat/leap/cmd/leaprc.gaff
>
> ----- Source of /usr/local/amber10/x86_64/dat/leap/cmd/leaprc.gaff done
>
> Log file: ./leap.log
>
> Loading parameters: /usr/local/amber10/x86_64/dat/leap/parm/gaff.dat
>
> Reading title:
>
> AMBER General Force Field for organic mol., add. info. at the end (June,
> 2003)
>
> > dmin_res=loadpdb dmin_res.pdb
>
> Loading PDB file: ./dmin_res.pdb
>
> -- residue 1: duplicate [ C10] atoms (total 11)
>
> -- residue 1: duplicate [ C11] atoms (total 11)
>
> -- residue 1: duplicate [ C12] atoms (total 11)
>
> -- residue 1: duplicate [ C13] atoms (total 11)
>
> -- residue 1: duplicate [ C14] atoms (total 11)
>
> -- residue 1: duplicate [ C15] atoms (total 5)
>
> -- residue 1: duplicate [ CC1] atoms (total 7)
>
> -- residue 2: duplicate [ C10] atoms (total 11)
>
> -- residue 2: duplicate [ C11] atoms (total 11)
>
> -- residue 2: duplicate [ C12] atoms (total 11)
>
> -- residue 2: duplicate [ C13] atoms (total 11)
>
> -- residue 2: duplicate [ C14] atoms (total 11)
>
> -- residue 2: duplicate [ C15] atoms (total 5)
>
> -- residue 2: duplicate [ CC1] atoms (total 7)
>
> -- residue 3: duplicate [ C10] atoms (total 11)
>
> -- residue 3: duplicate [ C11] atoms (total 11)
>
> -- residue 3: duplicate [ C12] atoms (total 11)
>
> -- residue 3: duplicate [ C13] atoms (total 11)
>
> -- residue 3: duplicate [ C14] atoms (total 11)
>
> -- residue 3: duplicate [ C15] atoms (total 5)
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> Warning: Atom names in each residue should be unique.
>
> (Same-name atoms are handled by using the first
>
> occurrence and by ignoring the rest.
>
> Frequently duplicate atom names stem from alternate
>
> conformations in the PDB file.)
>
>
> Unknown residue: GRA number: 0 type: Terminal/beginning
>
> ..relaxing end constraints to try for a dbase match
>
> -no luck
>
> Unknown residue: GRA number: 1 type: Nonterminal
>
> Unknown residue: GRA number: 2 type: Nonterminal
>
> Unknown residue: GRA number: 3 type: Nonterminal
>
> Unknown residue: GRA number: 4 type: Nonterminal
>
> Unknown residue: GRA number: 5 type: Nonterminal
>
> Unknown residue: GRA number: 6 type: Nonterminal
>
> Unknown residue: GRA number: 7 type: Nonterminal
>
> Unknown residue: PCB number: 8 type: Nonterminal
>
> Unknown residue: PCA number: 9 type: Nonterminal
>
> Unknown residue: PCB number: 10 type: Nonterminal
>
> Unknown residue: PCA number: 11 type: Nonterminal
>
> Unknown residue: PCB number: 12 type: Nonterminal
>
> Unknown residue: PCA number: 13 type: Nonterminal
>
> Unknown residue: PCB number: 14 type: Nonterminal
>
> Unknown residue: PCA number: 15 type: Nonterminal
>
> Unknown residue: PCB number: 16 type: Nonterminal
>
> Unknown residue: PCA number: 17 type: Nonterminal
>
> Unknown residue: PCB number: 18 type: Nonterminal
>
> Unknown residue: PCA number: 19 type: Nonterminal
>
> Unknown residue: PCB number: 20 type: Nonterminal
>
> Unknown residue: PCA number: 21 type: Nonterminal
>
> Unknown residue: PCB number: 22 type: Nonterminal
>
> Unknown residue: PCA number: 23 type: Nonterminal
>
> Unknown residue: PCB number: 24 type: Nonterminal
>
> Unknown residue: PCA number: 25 type: Nonterminal
>
> .
> .
> .
> .
> .
> .
>
> Unknown residue: PCA number: 347 type: Nonterminal
>
> Unknown residue: PCB number: 348 type: Nonterminal
>
> Unknown residue: PCA number: 349 type: Nonterminal
>
> Unknown residue: PCB number: 350 type: Nonterminal
>
> Unknown residue: PCA number: 351 type: Nonterminal
>
> Unknown residue: PCB number: 352 type: Nonterminal
>
> Unknown residue: PCA number: 353 type: Nonterminal
>
> Unknown residue: PCB number: 354 type: Nonterminal
>
> Unknown residue: PCA number: 355 type: Terminal/last
>
> ..relaxing end constraints to try for a dbase match
>
> -no luck
>
> Creating new UNIT for residue: GRA sequence: 1
>
> Created a new atom named: C1 within residue: .R<GRA 1>
>
> Created a new atom named: H30 within residue: .R<GRA 1>
>
> Created a new atom named: C2 within residue: .R<GRA 1>
>
> Created a new atom named: H29 within residue: .R<GRA 1>
>
> Created a new atom named: C3 within residue: .R<GRA 1>
>
> Created a new atom named: C4 within residue: .R<GRA 1>
>
> Created a new atom named: C5 within residue: .R<GRA 1>
>
> Created a new atom named: C6 within residue: .R<GRA 1>
>
> Created a new atom named: C49 within residue: .R<GRA 1>
>
> Created a new atom named: C50 within residue: .R<GRA 1>
>
> Created a new atom named: 3HH within residue: .R<GRA 1>
>
> Created a new atom named: C51 within residue: .R<GRA 1>
>
> Created a new atom named: 1H1 within residue: .R<GRA 1>
>
> Created a new atom named: C52 within residue: .R<GRA 1>
>
> Created a new atom named: C53 within residue: .R<GRA 1>
>
> Created a new atom named: C54 within residue: .R<GRA 1>
>
> Created a new atom named: C58 within residue: .R<GRA 1>
>
> Created a new atom named: C10 within residue: .R<GRA 1>
>
> Created a new atom named: C9 within residue: .R<GRA 1>
>
> Created a new atom named: C8 within residue: .R<GRA 1>
>
> Created a new atom named: C7 within residue: .R<GRA 1>
>
> .
>
> .
>
> .
>
> .
>
> .
>
> Created a new atom named: H10 within residue: .R<GRA 1>
>
> Created a new atom named: 2H2 within residue: .R<GRA 1>
>
> Created a new atom named: 3H2 within residue: .R<GRA 1>
>
> Creating new UNIT for residue: GRA sequence: 2
>
> Created a new atom named: C1 within residue: .R<GRA 2>
>
> Created a new atom named: H30 within residue: .R<GRA 2>
>
> Created a new atom named: C2 within residue: .R<GRA 2>
>
> Created a new atom named: H29 within residue: .R<GRA 2>
>
> Created a new atom named: C3 within residue: .R<GRA 2>
>
> Created a new atom named: C4 within residue: .R<GRA 2>
>
> Created a new atom named: C5 within residue: .R<GRA 2>
>
> Created a new atom named: C6 within residue: .R<GRA 2>
>
> Created a new atom named: C49 within residue: .R<GRA 2>
>
> Created a new atom named: C50 within residue: .R<GRA 2>
>
> Created a new atom named: 3HH within residue: .R<GRA 2>
>
> .
> .
> .
> .
> .
>
> Created a new atom named: H9 within residue: .R<GRA 2>
>
> Created a new atom named: H10 within residue: .R<GRA 2>
>
> Created a new atom named: 2H2 within residue: .R<GRA 2>
>
> Created a new atom named: 3H2 within residue: .R<GRA 2>
>
> Creating new UNIT for residue: GRA sequence: 3
>
> Created a new atom named: C1 within residue: .R<GRA 3>
>
> Created a new atom named: H30 within residue: .R<GRA 3>
>
> Created a new atom named: C2 within residue: .R<GRA 3>
>
> Created a new atom named: H29 within residue: .R<GRA 3>
>
> Created a new atom named: C3 within residue: .R<GRA 3>
>
> Created a new atom named: C4 within residue: .R<GRA 3>
>
> Created a new atom named: C5 within residue: .R<GRA 3>
>
> Created a new atom named: C6 within residue: .R<GRA 3>
>
> Created a new atom named: C49 within residue: .R<GRA 3>
>
> Created a new atom named: C50 within residue: .R<GRA 3>
>
> Created a new atom named: 3HH within residue: .R<GRA 3>
>
> .
> .
> .
> .
> .
>
> Created a new atom named: H8 within residue: .R<GRA 3>
>
> Created a new atom named: H9 within residue: .R<GRA 3>
>
> Created a new atom named: H10 within residue: .R<GRA 3>
>
> Created a new atom named: 2H2 within residue: .R<GRA 3>
>
> Created a new atom named: 3H2 within residue: .R<GRA 3>
>
> Creating new UNIT for residue: GRA sequence: 4
>
> Created a new atom named: C1 within residue: .R<GRA 4>
>
> Created a new atom named: H30 within residue: .R<GRA 4>
>
> Created a new atom named: C2 within residue: .R<GRA 4>
>
> Created a new atom named: H29 within residue: .R<GRA 4>
>
> Created a new atom named: C3 within residue: .R<GRA 4>
>
> Created a new atom named: C4 within residue: .R<GRA 4>
>
> Created a new atom named: C5 within residue: .R<GRA 4>
>
> Created a new atom named: C6 within residue: .R<GRA 4>
>
> Created a new atom named: C49 within residue: .R<GRA 4>
>
> Created a new atom named: C50 within residue: .R<GRA 4>
>
> Created a new atom named: 3HH within residue: .R<GRA 4>
>
>
> .
>
> .
>
> .
>
> .
>
> .
>
> .
>
> Created a new atom named: C76 within residue: .R<GRA 4>
>
> Created a new atom named: C79 within residue: .R<GRA 4>
>
> Created a new atom named: H36 within residue: .R<GRA 4>
>
> Created a new atom named: 1HH within residue: .R<GRA 4>
>
> Created a new atom named: H8 within residue: .R<GRA 4>
>
> Created a new atom named: H9 within residue: .R<GRA 4>
>
> Created a new atom named: H10 within residue: .R<GRA 4>
>
> Created a new atom named: 2H2 within residue: .R<GRA 4>
>
> Created a new atom named: 3H2 within residue: .R<GRA 4>
>
> Creating new UNIT for residue: GRA sequence: 5
>
> Created a new atom named: C1 within residue: .R<GRA 5>
>
> Created a new atom named: H30 within residue: .R<GRA 5>
>
> Created a new atom named: C2 within residue: .R<GRA 5>
>
> Created a new atom named: H29 within residue: .R<GRA 5>
>
> Created a new atom named: C3 within residue: .R<GRA 5>
>
> Created a new atom named: C4 within residue: .R<GRA 5>
>
> Created a new atom named: C5 within residue: .R<GRA 5>
>
> Created a new atom named: C6 within residue: .R<GRA 5>
>
> .
>
> .
>
> .
>
> .
>
> Created a new atom named: C79 within residue: .R<GRA 5>
>
> Created a new atom named: H36 within residue: .R<GRA 5>
>
> Created a new atom named: 1HH within residue: .R<GRA 5>
>
> Created a new atom named: H8 within residue: .R<GRA 5>
>
> Created a new atom named: H9 within residue: .R<GRA 5>
>
> Created a new atom named: H10 within residue: .R<GRA 5>
>
> Created a new atom named: 2H2 within residue: .R<GRA 5>
>
> Created a new atom named: 3H2 within residue: .R<GRA 5>
>
> Creating new UNIT for residue: GRA sequence: 6
>
> Created a new atom named: C1 within residue: .R<GRA 6>
>
> Created a new atom named: H30 within residue: .R<GRA 6>
>
> Created a new atom named: C2 within residue: .R<GRA 6>
>
> Created a new atom named: H29 within residue: .R<GRA 6>
>
> Created a new atom named: C3 within residue: .R<GRA 6>
>
> Created a new atom named: C4 within residue: .R<GRA 6>
>
> Created a new atom named: C5 within residue: .R<GRA 6>
>
> Created a new atom named: C6 within residue: .R<GRA 6>
>
> Created a new atom named: C49 within residue: .R<GRA 6>
>
> .
> .
> .
> .
> .
>
> ?
>
> Created a new atom named: 1HH within residue: .R<GRA 7>
>
> Created a new atom named: H8 within residue: .R<GRA 7>
>
> Created a new atom named: H9 within residue: .R<GRA 7>
>
> Created a new atom named: H10 within residue: .R<GRA 7>
>
> Created a new atom named: 2H2 within residue: .R<GRA 7>
>
> Created a new atom named: 3H2 within residue: .R<GRA 7>
>
> Creating new UNIT for residue: GRA sequence: 8
>
> Created a new atom named: C1 within residue: .R<GRA 8>
>
> Created a new atom named: H30 within residue: .R<GRA 8>
>
> Created a new atom named: C2 within residue: .R<GRA 8>
>
> Created a new atom named: H29 within residue: .R<GRA 8>
>
> Created a new atom named: C3 within residue: .R<GRA 8>
>
> Created a new atom named: C4 within residue: .R<GRA 8>
>
> Created a new atom named: C5 within residue: .R<GRA
>
>
> .
>
> .
>
> .
>
> .
>
> Created a new atom named: H8 within residue: .R<GRA 8>
>
> Created a new atom named: H9 within residue: .R<GRA 8>
>
> Created a new atom named: H10 within residue: .R<GRA 8>
>
> Created a new atom named: 2H2 within residue: .R<GRA 8>
>
> Created a new atom named: 3H2 within residue: .R<GRA 8>
>
> Creating new UNIT for residue: PCB sequence: 9
>
> Created a new atom named: O2 within residue: .R<PCB 9>
>
> Created a new atom named: O3 within residue: .R<PCB 9>
>
> Created a new atom named: C2 within residue: .R<PCB 9>
>
> Created a new atom named: C1 within residue: .R<PCB 9>
>
> Created a new atom named: C3 within residue: .R<PCB 9>
>
> Created a new atom named: H3 within residue: .R<PCB 9>
>
> .
> .
> .
> .
> .
>
> Created a new atom named: H6 within residue: .R<PCB 9>
>
> Created a new atom named: H4 within residue: .R<PCB 9>
>
> Created a new atom named: H5 within residue: .R<PCB 9>
>
> Created a new atom named: O1 within residue: .R<PCB 9>
>
> Creating new UNIT for residue: PCA sequence: 10
>
> Created a new atom named: O2 within residue: .R<PCA 10>
>
> Created a new atom named: O3 within residue: .R<PCA 10>
>
> Created a new atom named: C2 within residue: .R<PCA 10>
>
> Created a new atom named: C1 within residue: .R<PCA 10>
>
> Created a new atom named: C3 within residue: .R<PCA 10>
>
> Created a new atom named: H2 within residue: .R<PCA 10>
>
> .
> .
> .
> .
>
> Created a new atom named: H1 within residue: .R<ECA 45>
>
> Created a new atom named: H3 within residue: .R<ECA 45>
>
> Created a new atom named: O1 within residue: .R<ECA 45>
>
> Creating new UNIT for residue: ECA sequence: 46
>
> Created a new atom named: O2 within residue: .R<ECA 46>
>
> Created a new atom named: C3 within residue: .R<ECA 46>
>
> Created a new atom named: C2 within residue: .R<ECA 46>
>
> Created a new atom named: O3 within residue: .R<ECA 46>
>
> Created a new atom named: C1 within residue: .R<ECA 46>
>
> Created a new atom named: H2 within residue: .R<ECA 46>
>
> Created a new atom named: H4 within residue: .R<ECA 46>
>
> Created a new atom named: H1 within residue: .R<ECA 46>
>
> Created a new atom named: H3 within residue: .R<ECA 46>
>
> Created a new atom named: O1 within residue: .R<ECA 46>
>
> Creating new UNIT for residue: ECA sequence: 47
>
> Created a new atom named: O2 within residue: .R<ECA 47>
>
> Created a new atom named: C3 within residue: .R<ECA 47>
>
> Created a new atom named: C2 within residue: .R<ECA 47>
>
> Created a new atom named: O3 within residue: .R<ECA 47>
>
> Created a new atom named: C1 within residue: .R<ECA 47>
>
> Created a new atom named: H2 within residue: .R<ECA 47>
>
> .
> .
> .
> .
>
> Created a new atom named: H4 within residue: .R<ECA 59>
>
> Created a new atom named: H1 within residue: .R<ECA 59>
>
> Created a new atom named: H3 within residue: .R<ECA 59>
>
> Created a new atom named: O1 within residue: .R<ECA 59>
>
> Creating new UNIT for residue: PF6 sequence: 60
>
> Created a new atom named: P1 within residue: .R<PF6 60>
>
> Created a new atom named: F1 within residue: .R<PF6 60>
>
> Created a new atom named: F2 within residue: .R<PF6 60>
>
> Created a new atom named: F3 within residue: .R<PF6 60>
>
> Created a new atom named: F4 within residue: .R<PF6 60>
>
> Created a new atom named: F5 within residue: .R<PF6 60>
>
> Created a new atom named: F6 within residue: .R<PF6 60>
>
> Creating new UNIT for residue: PF6 sequence: 61
>
> Created a new atom named: P1 within residue: .R<PF6 61>
>
> Created a new atom named: F1 within residue: .R<PF6 61>
>
> Created a new atom named: F2 within residue: .R<PF6 61>
>
> Created a new atom named: F3 within residue: .R<PF6 61>
>
> Created a new atom named: F4 within residue: .R<PF6 61>
>
> Created a new atom named: F5 within residue: .R<PF6 61>
>
> Created a new atom named: F6 within residue: .R<PF6 61>
>
> Creating new UNIT for residue: PF6 sequence: 62
>
> Created a new atom named: P1 within residue: .R<PF6 62>
>
> Created a new atom named: F1 within residue: .R<PF6 62>
>
> Created a new atom named: F2 within residue: .R<PF6 62>
>
> Created a new atom named: F3 within residue: .R<PF6 62>
>
> Created a new atom named: F4 within residue: .R<PF6 62>
>
> Created a new atom named: F5 within residue: .R<PF6 62>
>
> Created a new atom named: F6 within residue: .R<PF6 62>
>
> Creating new UNIT for residue: PF6 sequence: 63
>
> Created a new atom named: P1 within residue: .R<PF6 63>
>
> Created a new atom named: F1 within residue: .R<PF6 63>
>
> Created a new atom named: F2 within residue: .R<PF6 63>
>
> Created a new atom named: F3 within residue: .R<PF6 63>
>
> Created a new atom named: F4 within residue: .R<PF6 63>
>
> Created a new atom named: F5 within residue: .R<PF6 63>
>
> Created a new atom named: F6 within residue: .R<PF6 63>
>
> .
> .
> .
> .
> .
>
> total atoms in file: 5270
>
> The file contained 4770 atoms not in residue templates
>
> > PCA=loadmol2 PCA_test.mol2
>
> Loading Mol2 file: ./PCA_test.mol2
>
> Reading MOLECULE named PCA
>
> > loadamberparams PCA.frcmod
>
> Loading parameters: ./PCA.frcmod
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> remark goes here
>
> > PCB=loadmol2 PCB_test.mol2
>
> Loading Mol2 file: ./PCB_test.mol2
>
> Reading MOLECULE named PCB
>
> > loadamberparams PCB.frcmod
>
> Loading parameters: ./PCB.frcmod
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> remark goes here
>
> > ECA=loadmol2 ECA_test.mol2
>
> Loading Mol2 file: ./ECA_test.mol2
>
> Reading MOLECULE named ECA
>
> > loadamberparams PCB.frcmod
>
> Loading parameters: ./PCB.frcmod
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> remark goes here
>
> > GRA=loadmol2 gra_test.mol2
>
> Loading Mol2 file: ./gra_test.mol2
>
> Reading MOLECULE named min2.pdb
>
> > loadamberparams GRA.frcmod
>
> Loading parameters: ./GRA.frcmod
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> remark goes here
>
> > PF6=loadmol2 PF6.mol2
>
> Loading Mol2 file: ./PF6.mol2
>
> Reading MOLECULE named PF6
>
> > loadamberparams PF6.frcmod
>
> Loading parameters: ./PF6.frcmod
>
> Reading force field modification type file (frcmod)
>
> Reading title:
>
> remark goes here
>
> > saveamberparm dmin_res dmin_res.prmtop
>
>
> Checking Unit.
>
> WARNING: The unperturbed charge of the unit: 20.000000 is not zero.
>
> FATAL: Atom .R<GRA 1>.A<C1 1> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H30 2> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H29 4> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C3 5> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C4 6> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C5 7> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C6 8> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C49 9> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C50 10> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<3HH 11> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C51 12> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<1H1 13> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C52 14> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C53 15> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C54 16> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C58 17> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C10 18> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C9 19> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C8 20> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C7 21> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C36 22> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C35 23> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C33 24> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C34 25> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H28 26> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<CC1 27> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H27 28> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H26 29> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H25 30> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H24 31> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C37 32> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C38 33> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C11 34> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C12 35> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C13 36> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C14 37> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C62 38> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C57 39> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C56 40> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C55 41> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C90 42> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C86 43> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C81 44> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C82 45> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<2H1 46> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C83 47> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H34 48> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C84 49> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C85 50> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C87 51> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C88 52> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C89 53> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C94 54> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C59 55> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C60 56> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C61 57> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C66 58> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C18 59> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C17 60> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C16 61> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C15 62> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C40 63> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C39 64> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<2HH 65> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<3H1 66> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C41 67> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C42 68> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C19 69> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C20 70> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C21 71> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C22 72> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C70 73> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C65 74> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C64 75> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C63 76> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C98 77> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C93 78> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C92 79> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C91 80> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H35 81> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H1 82> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H2 83> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H3 84> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H4 85> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H5 86> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C95 87> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C96 88> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C97 89> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C67 90> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C68 91> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C69 92> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C74 93> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C26 94> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C25 95> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C24 96> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C23 97> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C44 98> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C43 99> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<1H2 100> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C47 101> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C48 102> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C31 103> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H16 104> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H17 105> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H18 106> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H19 107> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H20 108> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C45 109> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C46 110> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C27 111> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C28 112> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C29 113> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C32 114> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C80 115> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C77 116> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H14 117> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H15 118> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C30 119> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C78 120> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C73 121> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C72 122> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C71 123> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C99 124> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H6 125> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H7 126> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C75 127> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C76 128> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<C79 129> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H36 130> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<1HH 131> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H8 132> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H9 133> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<H10 134> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<2H2 135> does not have a type.
>
> FATAL: Atom .R<GRA 1>.A<3H2 136> does not have a type.
>
> .
> .
> .
> .
>
> FATAL: Atom .R<PCB 9>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<O3 2> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<C1 4> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<C3 5> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H3 6> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H2 7> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H1 8> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<C4 9> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H6 10> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H4 11> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<H5 12> does not have a type.
>
> FATAL: Atom .R<PCB 9>.A<O1 13> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<O3 2> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<C1 4> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<C3 5> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H2 6> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H3 7> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<O1 8> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H1 9> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<C4 10> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H6 11> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H5 12> does not have a type.
>
> FATAL: Atom .R<PCA 10>.A<H4 13> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<O3 2> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<C1 4> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<C3 5> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H3 6> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H2 7> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H1 8> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<C4 9> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H6 10> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H4 11> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<H5 12> does not have a type.
>
> FATAL: Atom .R<PCB 11>.A<O1 13> does not have a type.
>
> .
>
> .
>
> .
>
> .
>
> .
>
> FATAL: Atom .R<ECA 33>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<C3 2> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<O3 4> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<C1 5> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<H2 6> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<H4 7> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<H1 8> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<H3 9> does not have a type.
>
> FATAL: Atom .R<ECA 33>.A<O1 10> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<C3 2> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<O3 4> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<C1 5> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<H2 6> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<H4 7> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<H1 8> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<H3 9> does not have a type.
>
> FATAL: Atom .R<ECA 34>.A<O1 10> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<O2 1> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<C3 2> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<C2 3> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<O3 4> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<C1 5> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<H2 6> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<H4 7> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<H1 8> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<H3 9> does not have a type.
>
> FATAL: Atom .R<ECA 35>.A<O1 10> does not have a type.
>
> .
>
> .
>
> .
>
> .
>
> Failed to generate parameters
>
> Parameter file was not saved.
>
>
>
>
>
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
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http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
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http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jul 10 2015 - 15:00:08 PDT
