To clarify- the mol2 files by themselves won't be of much use, since it's
the frcmod and lib files that have a more final say in the matter- compare
what's in the frcmod/lib to see if there's a mismatch to your mol2.
Though judging from your log, it seemed that the entire system is giving
the error, which makes me think that either all of your atoms are misnamed
or more likely, that you haven't loaded the corresponding libraries for
your frcmods.
Best,
Kenneth
On Friday, July 10, 2015, Evans, Shalton <shalton.ccs.msstate.edu
<javascript:_e(%7B%7D,'cvml','shalton.ccs.msstate.edu');>> wrote:
> 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
> .
> .
> .
> .
> .
> .
> .
> .
> 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
> 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 ato
--
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
Received on Fri Jul 10 2015 - 15:30:03 PDT
