Index: modlib/top_cacb.lib =================================================================== --- modlib/top_cacb.lib (revision 5081) +++ modlib/top_cacb.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 10 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -595,11 +595,11 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.38000 @@ -612,20 +612,20 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -638,35 +638,35 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 -BOND C2 N1 N1 C6 C6 N6 N6 H61 N6 H62 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' O2' H2' C3' O3' -BOND O3' H3T C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -IMPR H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND C2 N1 N1 C6 C6 N6 N6 1H6 N6 2H6 C6 C5 +BOND C5 N7 N7 C8 C2* C3* C2* O2* O2* 2HO* C3* O3* +BOND O3* H3T C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 C2 H2 +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPR H8 N7 N9 C8 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -674,21 +674,21 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 N3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -699,11 +699,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -714,30 +714,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -746,15 +746,15 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.38000 @@ -767,20 +767,20 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -790,29 +790,29 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O3' H3T O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +BOND PA O2A PA O5* O3* H3T O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 C2' C3' -BOND C2' O2' O2' H2' C3' O3' C1' H1' C2' H2'' C3' H3' -BOND C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 -IMPR H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 C2* C3* +BOND C2* O2* O2* 2HO* C3* O3* C1* H1* C2* H2* C3* H3* +BOND C4* H4* C5* 1H5* C5* 2H5* C8 H8 C2 H2 +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPR H8 N7 N9 C8 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -820,32 +820,32 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 N3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -854,80 +854,80 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 -0.27000 -ATOM H51 HN7 0.09000 -ATOM H52 HN7 0.09000 -ATOM H53 HN7 0.09000 +ATOM C5* CN9 -0.27000 +ATOM 1H5 HN7 0.09000 +ATOM 2H5 HN7 0.09000 +ATOM 3H5 HN7 0.09000 ATOM N1 NN5 -0.20000 -ATOM HN1 HN1 0.10000 -ATOM HN2 HN1 0.10000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1HN HN1 0.10000 +ATOM 2HN HN1 0.10000 +ATOM C2* CN6C -0.18000 +ATOM 1H2* HN6 0.09000 +ATOM 2H2* HN6 0.09000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' H1' C1' N1 N1 HN1 N1 HN2 C1' C2' -BOND C2' H2' C2' H2'' C2' C3' C3' H3' C3' O3' O3' H3T -BOND C3' C4' C4' O4' C4' H4' C4' C5' C5' H51 C5' H52 -BOND C5' H53 -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC HN1 N1 C1' C2' 1.0091 111.5700 51.5600 114.3800 1.5315 -IC HN2 N1 C1' C2' 1.0093 110.8600 -66.7800 114.3800 1.5315 -IC H1' C1' C2' C3' 1.1024 109.8200 -83.6600 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC H51 C5' C4' O4' 1.1110 110.6500 -60.6100 107.9000 1.4556 -IC H52 C5' C4' O4' 1.1106 110.6900 178.8600 107.9000 1.4556 -IC H53 C5' C4' O4' 1.1117 110.2200 58.9300 107.9000 1.4556 -IC H4' C4' O4' C1' 1.1012 107.7000 -126.1300 110.3100 1.4200 -IC H2' C2' C3' C4' 1.0992 111.3600 -156.1700 101.1900 1.5432 -IC H2'' C2' C3' C4' 1.0994 109.8800 81.5600 101.1900 1.5432 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 -IC H3T O3' C3' C4' 0.9616 105.2300 49.3200 112.6800 1.5432 -IC H3' C3' C4' O4' 1.1016 110.7600 146.7000 105.8800 1.4556 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* H1* C1* N1 N1 1HN N1 2HN C1* C2* +BOND C2* 1H2* C2* 2H2* C2* C3* C3* H3* C3* O3* O3* H3T +BOND C3* C4* C4* O4* C4* H4* C4* C5* C5* 1H5 C5* 2H5 +BOND C5* 3H5 +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC 1HN N1 C1* C2* 1.0091 111.5700 51.5600 114.3800 1.5315 +IC 2HN N1 C1* C2* 1.0093 110.8600 -66.7800 114.3800 1.5315 +IC H1* C1* C2* C3* 1.1024 109.8200 -83.6600 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC 1H5 C5* C4* O4* 1.1110 110.6500 -60.6100 107.9000 1.4556 +IC 2H5 C5* C4* O4* 1.1106 110.6900 178.8600 107.9000 1.4556 +IC 3H5 C5* C4* O4* 1.1117 110.2200 58.9300 107.9000 1.4556 +IC H4* C4* O4* C1* 1.1012 107.7000 -126.1300 110.3100 1.4200 +IC 1H2* C2* C3* C4* 1.0992 111.3600 -156.1700 101.1900 1.5432 +IC 2H2* C2* C3* C4* 1.0994 109.8800 81.5600 101.1900 1.5432 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 +IC H3T O3* C3* C4* 0.9616 105.2300 49.3200 112.6800 1.5432 +IC H3* C3* C4* O4* 1.1016 110.7600 146.7000 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -943,7 +943,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -953,11 +953,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -969,30 +969,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1001,8 +1001,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1016,7 +1016,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1030,7 +1030,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1044,12 +1044,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1060,28 +1060,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1092,29 +1092,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1123,19 +1123,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1147,9 +1147,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1160,28 +1160,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1192,29 +1192,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1223,19 +1223,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1319,26 +1319,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1349,11 +1349,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1363,47 +1363,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1412,36 +1412,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM CA CT1 1.00000 @@ -1594,20 +1594,20 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -DELE ATOM O2' -BOND C2' H2' -ANGL H2' C2' H2'' +ATOM C2* CN6C -0.18000 +ATOM 2HO* HN6 0.09000 +ATOM H2* HN6 0.09000 +DELE ATOM O2* +BOND C2* 2HO* +ANGL 2HO* C2* H2* PRES DEO2 0.00000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -DELE ATOM O2' -BOND C2' H2' -ANGL H2' C2' H2'' +ATOM C2* CN6C -0.18000 +ATOM 2HO* HN6 0.09000 +ATOM H2* HN6 0.09000 +DELE ATOM O2* +BOND C2* 2HO* +ANGL 2HO* C2* H2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1615,22 +1615,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1638,22 +1638,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1661,22 +1661,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1686,122 +1686,122 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 ATOM H5T HN5 0.43000 -ATOM O5' ON5 -0.66000 -ATOM C5' CN8 0.05000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 +ATOM O5* ON5 -0.66000 +ATOM C5* CN8 0.05000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -BOND H5T O5' +BOND H5T O5* PRES 5MET 0.00000 -ATOM C5' CN9 -0.27000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM H53' HN7 0.09000 -DELE ATOM O5' +ATOM C5* CN9 -0.27000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM 3H5* HN7 0.09000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P -BOND C5' H53' +BOND C5* 3H5* PRES 5PHO -1.00000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 ATOM P P 1.50000 ATOM O1P ON3 -0.82000 ATOM O2P ON3 -0.82000 -ATOM O5' ON2 -0.62000 +ATOM O5* ON2 -0.62000 ATOM O5T ON4 -0.68000 ATOM H5T HN4 0.34000 BOND O5T P H5T O5T -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H5T O5T P O5' 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H5T O5T P O5* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -BOND O3' H3T +BOND O3* H3T PRES 3PHO -1.00000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 ATOM P3 P 1.50000 ATOM O1P3 ON3 -0.82000 ATOM O2P3 ON3 -0.82000 -ATOM O3' ON2 -0.62000 +ATOM O3* ON2 -0.62000 ATOM O3T ON4 -0.68000 ATOM H3T HN4 0.34000 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H3T O3T P3 O3' 0.0000 0.0000 180.0000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H3T O3T P3 O3* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16955 -ATOM 1H3' HN6 0.09523 -ATOM 1C2' CN6 0.01058 -ATOM 1O2' ON2 -0.51806 +ATOM 1C3* CN6 -0.16955 +ATOM 1H3* HN6 0.09523 +ATOM 1C2* CN6 0.01058 +ATOM 1O2* ON2 -0.51806 ATOM 2P P 1.58710 ATOM 2O1P ON3 -0.75355 ATOM 2O2P ON3 -0.75355 -ATOM 2O5' ON2 -0.51806 -ATOM 2C5' CN8 -0.07535 -ATOM 2H5' HN7 0.09523 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C3' 1H3'' 1C2' 1O2' 1O2' 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1H3' 1O2' 1C2' 1C3' 1C2' 1O2' 2P -ANGL 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' -DIHE 1H3'' 1C3' 1C2' 1O2' 1O2' 1C2' 1C3' 1H3' 1O2' 1C2' 1C3' 1H3'' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.51806 +ATOM 2C5* CN8 -0.07535 +ATOM 2H5* HN7 0.09523 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C3* 1H3*' 1C2* 1O2* 1O2* 2P +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1H3* 1O2* 1C2* 1C3* 1C2* 1O2* 2P +ANGL 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* +DIHE 1H3*' 1C3* 1C2* 1O2* 1O2* 1C2* 1C3* 1H3* 1O2* 1C2* 1C3* 1H3*' +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16955 -ATOM 1H3' HN6 0.09523 -ATOM 1C2' CN6 0.01058 -ATOM 1O2' ON2 -0.51806 +ATOM 1C3* CN6 -0.16955 +ATOM 1H3* HN6 0.09523 +ATOM 1C2* CN6 0.01058 +ATOM 1O2* ON2 -0.51806 ATOM 2P P 1.58710 ATOM 2O1P ON3 -0.75355 ATOM 2O2P ON3 -0.75355 -ATOM 2O5' ON2 -0.51806 -ATOM 2C5' CN8 -0.07535 -ATOM 2H5' HN7 0.09523 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C3' 1H3'' 1C2' 1O2' 1O2' 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1H3' 1O2' 1C2' 1C3' 1C2' 1O2' 2P -ANGL 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' -DIHE 1H3'' 1C3' 1C2' 1O2' 1O2' 1C2' 1C3' 1H3' 1O2' 1C2' 1C3' 1H3'' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.51806 +ATOM 2C5* CN8 -0.07535 +ATOM 2H5* HN7 0.09523 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C3* 1H3*' 1C2* 1O2* 1O2* 2P +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1H3* 1O2* 1C2* 1C3* 1C2* 1O2* 2P +ANGL 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* +DIHE 1H3*' 1C3* 1C2* 1O2* 1O2* 1C2* 1C3* 1H3* 1O2* 1C2* 1C3* 1H3*' +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 -0.27000 @@ -1811,22 +1811,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 H93 IC H91 H92 *C9 H93 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -1841,22 +1841,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 C9B C9B H9B1 C9B H9B2 C9B H9B3 IC C9B H91 *C9 H92 0.0000 0.0000 115.0000 0.0000 0.0000 IC C9 H9B1 *C9B H9B2 0.0000 0.0000 -115.0000 0.0000 0.0000 @@ -1870,22 +1870,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 H93 IC H91 H92 *C9 H93 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -1897,22 +1897,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C1 H11 C1 H12 C1 H13 IC H11 H12 *C1 H13 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -1929,22 +1929,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND N1 H1 C5 C5M C5M H5M1 C5M H5M2 C5M H5M3 IC C5 C6 N1 H1 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1980,30 +1980,30 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C1 H11 C1 H12 C1 H13 IC H11 H12 *C1 H13 0.0000 0.0000 115.0000 0.0000 0.0000 PRES 5DP -3.00000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM P P 1.50000 ATOM O1P ON3 -0.82000 ATOM O2P ON3 -0.82000 @@ -2013,8 +2013,8 @@ ATOM O22 ON3 -0.90000 ATOM O23 ON3 -0.90000 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/modeller/restraints.py =================================================================== --- modlib/modeller/restraints.py (revision 5081) +++ modlib/modeller/restraints.py (working copy) @@ -150,10 +150,14 @@ raise TypeError, "restraint_group should be a physical_type object" (inds1, mdl) = atmsel1.get_atom_indices() - if mdl is not self.__mdl: + if mdl is None: + raise ValueError, "selection is empty" + elif mdl is not self.__mdl: raise ValueError, "selection refers to a different model" (inds2, mdl) = atmsel2.get_atom_indices() - if mdl is not self.__mdl: + if mdl is None: + raise ValueError, "selection is empty" + elif mdl is not self.__mdl: raise ValueError, "selection refers to a different model" if edat is None: Index: modlib/modeller/automodel/automodel.py =================================================================== --- modlib/modeller/automodel/automodel.py (revision 5245) +++ modlib/modeller/automodel/automodel.py (working copy) @@ -520,14 +520,16 @@ physical.sd_mn_distance, sidechain, mainchain, (0.5, 1.5)), (6, self.max_sc_sc_distance, (2, 99999), True, physical.sd_sd_distance, sidechain, sidechain, (0.5, 2.0))): - rsr.make_distance(sel1, sel2, aln=aln, - spline_on_site=self.spline_on_site, - distance_rsr_model=dmodel, restraint_group=rsrgrp, - maximal_distance=maxdis, - residue_span_range=rsrrng, - residue_span_sign=rsrsgn, restraint_stdev=stdev, - spline_range=4.0, spline_dx=0.7, - spline_min_points=5) + if len(sel1) > 0 and len(sel2) > 0: + rsr.make_distance(sel1, sel2, aln=aln, + spline_on_site=self.spline_on_site, + distance_rsr_model=dmodel, + restraint_group=rsrgrp, + maximal_distance=maxdis, + residue_span_range=rsrrng, + residue_span_sign=rsrsgn, + restraint_stdev=stdev, spline_range=4.0, + spline_dx=0.7, spline_min_points=5) # Generate restraints on non standard residues: self.nonstd_restraints(aln) Index: modlib/top_mnch.lib =================================================================== --- modlib/top_mnch.lib (revision 5081) +++ modlib/top_mnch.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 5 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -785,9 +785,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -798,12 +798,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -816,31 +816,31 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 BOND C2 N1 N1 C6 C6 N6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' C3' O3' +BOND C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -849,7 +849,7 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -860,11 +860,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -875,30 +875,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -907,13 +907,13 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -924,12 +924,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -939,25 +939,25 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O5' C5' C5' C4' C4' O4' C4' C3' -BOND O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O2A PA O5* O5* C5* C5* C4* C4* O4* C4* C3* +BOND O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' +BOND C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -966,18 +966,18 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -986,56 +986,56 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' C3' C4' -BOND C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* C3* C4* +BOND C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -1051,7 +1051,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -1061,11 +1061,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -1077,30 +1077,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1109,8 +1109,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1124,7 +1124,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1138,7 +1138,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1152,12 +1152,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1168,28 +1168,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1200,29 +1200,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1231,19 +1231,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1255,9 +1255,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1268,28 +1268,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1300,29 +1300,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1331,19 +1331,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1427,26 +1427,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1457,11 +1457,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1471,47 +1471,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1520,36 +1520,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 0.76667 @@ -1773,12 +1773,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1786,22 +1786,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1809,22 +1809,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1832,22 +1832,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1857,120 +1857,120 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 -ATOM O5' ON5 -0.08214 -ATOM C5' CN8 0.08214 +ATOM O5* ON5 -0.08214 +ATOM C5* CN8 0.08214 DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07656 +ATOM C5* CN8 -0.07656 ATOM P P 1.56459 ATOM O1P ON3 -0.78469 ATOM O2P ON3 -0.78469 -ATOM O5' ON2 -0.59330 +ATOM O5* ON2 -0.59330 ATOM O5T ON4 -0.32536 BOND O5T P -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.17405 -ATOM O3' ON5 -0.17405 +ATOM C3* CN6 0.17405 +ATOM O3* ON5 -0.17405 PRES 3PHO -1.00000 -ATOM C3' CN6 0.01022 +ATOM C3* CN6 0.01022 ATOM P3 P 1.53285 ATOM O1P3 ON3 -0.80204 ATOM O2P3 ON3 -0.80204 -ATOM O3' ON2 -0.60642 +ATOM O3* ON2 -0.60642 ATOM O3T ON4 -0.33255 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -1978,22 +1978,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -2001,44 +2001,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.13838 @@ -2048,22 +2048,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND C5 C5M @@ -2086,26 +2086,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2115,8 +2115,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_polh.lib =================================================================== --- modlib/top_polh.lib (revision 5081) +++ modlib/top_polh.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 2 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -1379,9 +1379,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1392,16 +1392,16 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1414,33 +1414,33 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 -BOND C2 N1 N1 C6 C6 N6 N6 H61 N6 H62 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' O2' H2' C3' O3' -BOND O3' H3T -IMPR H62 C6 H61 N6 N6 N1 C5 C6 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND C2 N1 N1 C6 C6 N6 N6 1H6 N6 2H6 C6 C5 +BOND C5 N7 N7 C8 C2* C3* C2* O2* O2* 2HO* C3* O3* +BOND O3* H3T +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1448,13 +1448,13 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -1465,11 +1465,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1480,33 +1480,33 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 C2' C3' -BOND C2' O2' O2' H2' C3' O3' O3' +P -IMPR H62 C6 H61 N6 N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 C2* C3* +BOND C2* O2* O2* 2HO* C3* O3* O3* +P +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1514,19 +1514,19 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -PATC FIRS NTER LAST CTER +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1537,16 +1537,16 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1556,27 +1556,27 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O3' H3T O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +BOND PA O2A PA O5* O3* H3T O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 C2' C3' -BOND C2' O2' O2' H2' C3' O3' -IMPR H62 C6 H61 N6 N6 N1 C5 C6 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 C2* C3* +BOND C2* O2* O2* 2HO* C3* O3* +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1584,24 +1584,24 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -1609,63 +1609,63 @@ ATOM N3 NN3 -0.67000 ATOM C4 CN2 0.62000 ATOM N4 NN1 -0.31000 -ATOM H41 HN1 0.31000 +ATOM 1H4 HN1 0.31000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 -BOND C2 O2 C2 N3 N3 C4 C4 N4 N4 H41 C4 C5 -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 +BOND C2 O2 C2 N3 N3 C4 C4 N4 N4 1H4 C4 C5 +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* O2* 2HO* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC N3 C4 N4 H41 1.3370 117.9000 0.0000 118.9000 1.0100 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -PATC FIRS NTER LAST CTER +IC N3 C4 N4 1H4 1.3370 117.9000 0.0000 118.9000 1.0100 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.66000 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' O3' H3T -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 -IC H3T O3' C3' C4' 0.9616 105.2300 49.3200 112.6800 1.5432 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* O3* H3T +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 +IC H3T O3* C3* C4* 0.9616 105.2300 49.3200 112.6800 1.5432 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -1681,7 +1681,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -1691,62 +1691,62 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 ATOM C2 CN2 0.76000 ATOM N1 NN2G -0.10000 ATOM N2 NN1 -0.64000 -ATOM H21 HN1 0.31000 -ATOM H22 HN1 0.33000 +ATOM 1H2 HN1 0.31000 +ATOM 2H2 HN1 0.33000 ATOM C6 CN1 0.55000 ATOM O6 ON1 -0.47000 ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 -BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C3' O3' O3' +P C2' O2' O2' H2' -IMPR N2 N3 N1 C2 O6 N1 C5 C6 H22 H21 C2 N2 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 +BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 1H2 +BOND N2 2H2 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 +BOND C2* C3* C3* O3* O3* +P C2* O2* O2* 2HO* +IMPR N2 N3 N1 C2 O6 N1 C5 C6 2H2 1H2 C2 N2 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 IC C5 C4 N3 C2 1.3770 128.4000 0.0000 111.8000 1.3270 IC C4 N3 C2 N1 1.3550 111.8000 0.0000 124.0000 1.3750 IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 -IC N3 C2 N2 H21 1.3270 119.7000 180.0000 127.0000 1.0100 -IC H21 C2 *N2 H22 1.0100 127.0000 -180.0000 116.5000 1.0100 +IC N3 C2 N2 1H2 1.3270 119.7000 180.0000 127.0000 1.0100 +IC 1H2 C2 *N2 2H2 1.0100 127.0000 -180.0000 116.5000 1.0100 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1765,7 +1765,7 @@ IC H2 O2 P1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 IC H3 O3 P1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1781,7 +1781,7 @@ IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC H2 O2 P1 O1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1795,12 +1795,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1813,32 +1813,32 @@ ATOM AN6 NN1 -0.80000 ATOM AH61 HN1 0.40000 ATOM AH62 HN1 0.40000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.66000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.66000 ATOM AH2T HN5 0.43000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.66000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.66000 ATOM AH3T HN5 0.43000 -ATOM AC5' CN8 0.10000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.66000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.66000 ATOM NH2T HN5 0.43000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.66000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.66000 ATOM NH3T HN5 0.43000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1852,32 +1852,32 @@ ATOM NH72 HN1 0.36000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN6 AH61 -BOND AN6 AH62 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC2' AO2' AO2' AH2T AC3' AO3' AO3' AH3T AC4' AC5' -BOND AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP -BOND NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NC4' NC4' NO4' -BOND NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC2' NO2' NO2' NH2T -BOND NC3' NO3' NO3' NH3T NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AN6 AH62 AN9 AC1* AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* +BOND AO4* AC1* AC2* AO2* AO2* AH2T AC3* AO3* AO3* AH3T AC4* AC5* +BOND AC5* AO5* AO5* AP AP AO1 AP AO2 AP O3 O3 NP +BOND NP NO1 NP NO2 NP NO5* NO5* NC5* NC5* NC4* NC4* NO4* +BOND NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* NC2* NO2* NO2* NH2T +BOND NC3* NO3* NO3* NH3T NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 BOND NN7 NH71 NN7 NH72 IMPR AH62 AC6 AH61 AN6 AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 IMPR NC7 NC3 NN7 NO7 NN7 NC7 NH71 NH72 NN7 NC7 NH72 NH71 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AH3T AO3' AC3' AC4' 0.9671 98.7700 147.4000 114.1900 1.6942 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AH3T AO3* AC3* AC4* 0.9671 98.7700 147.4000 114.1900 1.6942 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1890,22 +1890,22 @@ IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AN1 AC6 AN6 AH61 1.3482 119.6900 -0.3900 116.6000 0.9912 IC AH61 AC6 *AN6 AH62 0.9912 116.6000 -179.0200 116.9400 0.9978 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC AH2T AO2' AC2' AC3' 0.9953 99.3600 -93.6300 114.1300 1.5097 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NH2T NO2' NC2' NC1' 0.9600 106.0000 180.0000 110.1000 1.5270 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NH3T NO3' NC3' NC2' 0.9600 106.0000 180.0000 110.1000 1.5160 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC AH2T AO2* AC2* AC3* 0.9953 99.3600 -93.6300 114.1300 1.5097 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NH2T NO2* NC2* NC1* 0.9600 106.0000 180.0000 110.1000 1.5270 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NH3T NO3* NC3* NC2* 0.9600 106.0000 180.0000 110.1000 1.5160 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1919,9 +1919,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1934,32 +1934,32 @@ ATOM AN6 NN1 -0.80000 ATOM AH61 HN1 0.40000 ATOM AH62 HN1 0.40000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.66000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.66000 ATOM AH2T HN5 0.43000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.66000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.66000 ATOM AH3T HN5 0.43000 -ATOM AC5' CN8 0.10000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.66000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.66000 ATOM NH2T HN5 0.43000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.66000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.66000 ATOM NH3T HN5 0.43000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1972,32 +1972,32 @@ ATOM NH72 HN1 0.32000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN6 AH61 -BOND AN6 AH62 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC2' AO2' AO2' AH2T AC3' AO3' AO3' AH3T AC4' AC5' -BOND AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP -BOND NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NC4' NC4' NO4' -BOND NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC2' NO2' NO2' NH2T -BOND NC3' NO3' NO3' NH3T NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AN6 AH62 AN9 AC1* AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* +BOND AO4* AC1* AC2* AO2* AO2* AH2T AC3* AO3* AO3* AH3T AC4* AC5* +BOND AC5* AO5* AO5* AP AP AO1 AP AO2 AP O3 O3 NP +BOND NP NO1 NP NO2 NP NO5* NO5* NC5* NC5* NC4* NC4* NO4* +BOND NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* NC2* NO2* NO2* NH2T +BOND NC3* NO3* NO3* NH3T NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 BOND NN7 NH72 IMPR AH62 AC6 AH61 AN6 AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 IMPR NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AH3T AO3' AC3' AC4' 0.9780 101.8600 -77.8300 108.2300 1.5309 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AH3T AO3* AC3* AC4* 0.9780 101.8600 -77.8300 108.2300 1.5309 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -2010,22 +2010,22 @@ IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AN1 AC6 AN6 AH61 1.3499 119.8200 -2.8200 115.8900 0.9932 IC AH61 AC6 *AN6 AH62 0.9932 115.8900 -173.4800 118.5200 0.9961 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC AH2T AO2' AC2' AC3' 0.9759 105.9000 7.5900 110.7900 1.5171 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NH2T NO2' NC2' NC1' 0.9638 100.5200 -89.3700 114.0200 1.5500 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NH3T NO3' NC3' NC2' 0.9717 103.6100 17.8100 119.7600 1.5369 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC AH2T AO2* AC2* AC3* 0.9759 105.9000 7.5900 110.7900 1.5171 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NH2T NO2* NC2* NC1* 0.9638 100.5200 -89.3700 114.0200 1.5500 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NH3T NO3* NC3* NC2* 0.9717 103.6100 17.8100 119.7600 1.5369 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -2121,30 +2121,30 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.66000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' O2' H2' C2' C3' -BOND C3' O3' O3' H3T C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC H2' O2' C2' C3' 0.9681 103.9200 14.1800 111.8400 1.5478 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* O2* 2HO* C2* C3* +BOND C3* O3* O3* H3T C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC 2HO* O2* C2* C3* 0.9681 103.9200 14.1800 111.8400 1.5478 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -2155,11 +2155,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -2170,32 +2170,32 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C5M C5 C6 C2' C3' C3' O3' O3' +P C2' O2' -BOND O2' H2' +BOND C5 C5M C5 C6 C2* C3* C3* O3* O3* +P C2* O2* +BOND O2* 2HO* IMPR O2 N1 N3 C2 H3 C2 C4 N3 O4 N3 C5 C4 IMPR C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 @@ -2203,19 +2203,19 @@ IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C2 C4 *N3 H3 1.3813 126.4600 180.0000 116.7700 1.0900 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -2225,39 +2225,39 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* O2* 2HO* IMPR O2 N1 N3 C2 H3 C2 C4 N3 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 IC C2 C4 *N3 H3 1.3730 127.0000 180.0000 116.5000 1.0300 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 -0.28000 @@ -2534,12 +2534,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.54385 @@ -2548,22 +2548,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N1 H1 PRES PYRU 0.00000 @@ -2573,22 +2573,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N1 H1 PRES PURG 0.00000 @@ -2598,22 +2598,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N9 H9 PRES PURA 0.00000 @@ -2625,129 +2625,129 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N9 H9 PRES 5TER 0.00000 ATOM H5T HN5 0.49789 -ATOM O5' ON5 -0.55579 -ATOM C5' CN8 0.05789 +ATOM O5* ON5 -0.55579 +ATOM C5* CN8 0.05789 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -BOND H5T O5' +BOND H5T O5* PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07704 +ATOM C5* CN8 -0.07704 ATOM P P 1.55556 ATOM O1P ON3 -0.78963 ATOM O2P ON3 -0.78963 -ATOM O5' ON2 -0.59704 +ATOM O5* ON2 -0.59704 ATOM O5T ON4 -0.65481 ATOM H5T HN4 0.35259 BOND O5T P H5T O5T -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H5T O5T P O5' 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H5T O5T P O5* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.15024 -ATOM O3' ON5 -0.61171 +ATOM C3* CN6 0.15024 +ATOM O3* ON5 -0.61171 ATOM H3T HN5 0.46146 -BOND O3' H3T +BOND O3* H3T PRES 3PHO -1.00000 -ATOM C3' CN6 0.01019 +ATOM C3* CN6 0.01019 ATOM P3 P 1.52818 ATOM O1P3 ON3 -0.80459 ATOM O2P3 ON3 -0.80459 -ATOM O3' ON2 -0.60835 +ATOM O3* ON2 -0.60835 ATOM O3T ON4 -0.66722 ATOM H3T HN4 0.34639 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H3T O3T P3 O3' 0.0000 0.0000 180.0000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H3T O3T P3 O3* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -2755,22 +2755,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -2778,44 +2778,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.54605 @@ -2826,22 +2826,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND N1 H1 C5 C5M IC C5 C6 N1 H1 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -2865,26 +2865,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2894,8 +2894,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_mnss.lib =================================================================== --- modlib/top_mnss.lib (revision 5081) +++ modlib/top_mnss.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 8 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -791,9 +791,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -804,12 +804,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -822,31 +822,31 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 BOND C2 N1 N1 C6 C6 N6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' C3' O3' +BOND C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -855,7 +855,7 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -866,11 +866,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -881,30 +881,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -913,13 +913,13 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -930,12 +930,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -945,25 +945,25 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O5' C5' C5' C4' C4' O4' C4' C3' -BOND O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O2A PA O5* O5* C5* C5* C4* C4* O4* C4* C3* +BOND O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' +BOND C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -972,18 +972,18 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -992,56 +992,56 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' C3' C4' -BOND C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* C3* C4* +BOND C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -1057,7 +1057,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -1067,11 +1067,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -1083,30 +1083,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1115,8 +1115,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1130,7 +1130,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1144,7 +1144,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1158,12 +1158,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1174,28 +1174,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1206,29 +1206,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1237,19 +1237,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1261,9 +1261,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1274,28 +1274,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1306,29 +1306,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1337,19 +1337,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1433,26 +1433,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1463,11 +1463,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1477,47 +1477,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1526,36 +1526,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 0.76667 @@ -1779,12 +1779,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1792,22 +1792,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1815,22 +1815,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1838,22 +1838,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1863,120 +1863,120 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 -ATOM O5' ON5 -0.08214 -ATOM C5' CN8 0.08214 +ATOM O5* ON5 -0.08214 +ATOM C5* CN8 0.08214 DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07656 +ATOM C5* CN8 -0.07656 ATOM P P 1.56459 ATOM O1P ON3 -0.78469 ATOM O2P ON3 -0.78469 -ATOM O5' ON2 -0.59330 +ATOM O5* ON2 -0.59330 ATOM O5T ON4 -0.32536 BOND O5T P -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.17405 -ATOM O3' ON5 -0.17405 +ATOM C3* CN6 0.17405 +ATOM O3* ON5 -0.17405 PRES 3PHO -1.00000 -ATOM C3' CN6 0.01022 +ATOM C3* CN6 0.01022 ATOM P3 P 1.53285 ATOM O1P3 ON3 -0.80204 ATOM O2P3 ON3 -0.80204 -ATOM O3' ON2 -0.60642 +ATOM O3* ON2 -0.60642 ATOM O3T ON4 -0.33255 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -1984,22 +1984,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -2007,44 +2007,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.13838 @@ -2054,22 +2054,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND C5 C5M @@ -2092,26 +2092,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2121,8 +2121,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_allh.lib =================================================================== --- modlib/top_allh.lib (revision 5081) +++ modlib/top_allh.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 1 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -1751,11 +1751,11 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.38000 @@ -1768,20 +1768,20 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1794,35 +1794,35 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 -BOND C2 N1 N1 C6 C6 N6 N6 H61 N6 H62 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' O2' H2' C3' O3' -BOND O3' H3T C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -IMPR H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND C2 N1 N1 C6 C6 N6 N6 1H6 N6 2H6 C6 C5 +BOND C5 N7 N7 C8 C2* C3* C2* O2* O2* 2HO* C3* O3* +BOND O3* H3T C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 C2 H2 +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPR H8 N7 N9 C8 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1830,21 +1830,21 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 N3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -1855,15 +1855,15 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.38000 @@ -1876,37 +1876,37 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 C2' C3' -BOND C2' O2' O2' H2' C3' O3' O3' +P C1' H1' C2' H2'' -BOND C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 -IMPR H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 C2* C3* +BOND C2* O2* O2* 2HO* C3* O3* O3* +P C1* H1* C2* H2* +BOND C3* H3* C4* H4* C5* 1H5* C5* 2H5* C8 H8 C2 H2 +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPR H8 N7 N9 C8 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1914,29 +1914,29 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 N3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.38000 @@ -1949,20 +1949,20 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 -0.80000 -ATOM H61 HN1 0.40000 -ATOM H62 HN1 0.40000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1H6 HN1 0.40000 +ATOM 2H6 HN1 0.40000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1972,29 +1972,29 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O3' H3T O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +BOND PA O2A PA O5* O3* H3T O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 C2' C3' -BOND C2' O2' O2' H2' C3' O3' C1' H1' C2' H2'' C3' H3' -BOND C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 -IMPR H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 C2* C3* +BOND C2* O2* O2* 2HO* C3* O3* C1* H1* C2* H2* C3* H3* +BOND C4* H4* C5* 1H5* C5* 2H5* C8 H8 C2 H2 +IMPR 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPR H8 N7 N9 C8 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -2002,36 +2002,36 @@ IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 -IC N1 C6 N6 H61 1.3370 121.2000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 119.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 121.2000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 119.0000 1.0100 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC N1 C6 N6 H61 1.3370 119.0000 0.0000 119.0000 1.0100 -IC H61 C6 *N6 H62 1.0100 119.0000 180.0000 121.0000 1.0100 +IC N1 C6 N6 1H6 1.3370 119.0000 0.0000 119.0000 1.0100 +IC 1H6 C6 *N6 2H6 1.0100 119.0000 180.0000 121.0000 1.0100 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 N3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.11000 ATOM H6 HN3 0.05000 @@ -2040,101 +2040,101 @@ ATOM N3 NN3 -0.67000 ATOM C4 CN2 0.62000 ATOM N4 NN1 -0.58000 -ATOM H41 HN1 0.31000 -ATOM H42 HN1 0.27000 +ATOM 1H4 HN1 0.31000 +ATOM 2H4 HN1 0.27000 ATOM C5 CN3 -0.10000 ATOM H5 HN3 0.10000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 -BOND C2 O2 C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C5 C6 C2' C3' C3' O3' O3' +P C2' O2' -BOND O2' H2' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C5 H5 C6 H6 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 +BOND C2 O2 C2 N3 N3 C4 C4 N4 N4 1H4 N4 2H4 +BOND C4 C5 C5 C6 C2* C3* C3* O3* O3* +P C2* O2* +BOND O2* 2HO* C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C5 H5 C6 H6 IMPR O2 N1 N3 C2 N4 N3 C5 C4 H5 C4 C6 C5 -IMPR H6 C5 N1 C6 H42 C4 H41 N4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IMPR H6 C5 N1 C6 2H4 C4 1H4 N4 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC N3 C4 N4 H41 1.3370 117.9000 0.0000 118.9000 1.0100 -IC H41 C4 *N4 H42 1.0100 118.9000 180.0000 120.7000 1.0100 +IC N3 C4 N4 1H4 1.3370 117.9000 0.0000 118.9000 1.0100 +IC 1H4 C4 *N4 2H4 1.0100 118.9000 180.0000 120.7000 1.0100 IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 -0.27000 -ATOM H51 HN7 0.09000 -ATOM H52 HN7 0.09000 -ATOM H53 HN7 0.09000 +ATOM C5* CN9 -0.27000 +ATOM 1H5 HN7 0.09000 +ATOM 2H5 HN7 0.09000 +ATOM 3H5 HN7 0.09000 ATOM N1 NN5 -0.20000 -ATOM HN1 HN1 0.10000 -ATOM HN2 HN1 0.10000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1HN HN1 0.10000 +ATOM 2HN HN1 0.10000 +ATOM C2* CN6C -0.18000 +ATOM 1H2* HN6 0.09000 +ATOM 2H2* HN6 0.09000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' H1' C1' N1 N1 HN1 N1 HN2 C1' C2' -BOND C2' H2' C2' H2'' C2' C3' C3' H3' C3' O3' O3' H3T -BOND C3' C4' C4' O4' C4' H4' C4' C5' C5' H51 C5' H52 -BOND C5' H53 -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC HN1 N1 C1' C2' 1.0091 111.5700 51.5600 114.3800 1.5315 -IC HN2 N1 C1' C2' 1.0093 110.8600 -66.7800 114.3800 1.5315 -IC H1' C1' C2' C3' 1.1024 109.8200 -83.6600 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC H51 C5' C4' O4' 1.1110 110.6500 -60.6100 107.9000 1.4556 -IC H52 C5' C4' O4' 1.1106 110.6900 178.8600 107.9000 1.4556 -IC H53 C5' C4' O4' 1.1117 110.2200 58.9300 107.9000 1.4556 -IC H4' C4' O4' C1' 1.1012 107.7000 -126.1300 110.3100 1.4200 -IC H2' C2' C3' C4' 1.0992 111.3600 -156.1700 101.1900 1.5432 -IC H2'' C2' C3' C4' 1.0994 109.8800 81.5600 101.1900 1.5432 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 -IC H3T O3' C3' C4' 0.9616 105.2300 49.3200 112.6800 1.5432 -IC H3' C3' C4' O4' 1.1016 110.7600 146.7000 105.8800 1.4556 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* H1* C1* N1 N1 1HN N1 2HN C1* C2* +BOND C2* 1H2* C2* 2H2* C2* C3* C3* H3* C3* O3* O3* H3T +BOND C3* C4* C4* O4* C4* H4* C4* C5* C5* 1H5 C5* 2H5 +BOND C5* 3H5 +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC 1HN N1 C1* C2* 1.0091 111.5700 51.5600 114.3800 1.5315 +IC 2HN N1 C1* C2* 1.0093 110.8600 -66.7800 114.3800 1.5315 +IC H1* C1* C2* C3* 1.1024 109.8200 -83.6600 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC 1H5 C5* C4* O4* 1.1110 110.6500 -60.6100 107.9000 1.4556 +IC 2H5 C5* C4* O4* 1.1106 110.6900 178.8600 107.9000 1.4556 +IC 3H5 C5* C4* O4* 1.1117 110.2200 58.9300 107.9000 1.4556 +IC H4* C4* O4* C1* 1.1012 107.7000 -126.1300 110.3100 1.4200 +IC 1H2* C2* C3* C4* 1.0992 111.3600 -156.1700 101.1900 1.5432 +IC 2H2* C2* C3* C4* 1.0994 109.8800 81.5600 101.1900 1.5432 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 +IC H3T O3* C3* C4* 0.9616 105.2300 49.3200 112.6800 1.5432 +IC H3* C3* C4* O4* 1.1016 110.7600 146.7000 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -2144,26 +2144,26 @@ ATOM O1 ON2 -0.55000 ATOM O2 ON2 -0.55000 ATOM C1 CN9 -0.17000 -ATOM H11 HN7 0.09000 -ATOM H12 HN7 0.09000 -ATOM H13 HN7 0.09000 +ATOM 1H1 HN7 0.09000 +ATOM 2H1 HN7 0.09000 +ATOM 3H1 HN7 0.09000 ATOM C2 CN9 -0.17000 -ATOM H21 HN7 0.09000 -ATOM H22 HN7 0.09000 -ATOM H23 HN7 0.09000 +ATOM 1H2 HN7 0.09000 +ATOM 2H2 HN7 0.09000 +ATOM 3H2 HN7 0.09000 BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2 -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +BOND C1 1H1 C1 2H1 C1 3H1 C2 1H2 C2 2H2 C2 3H2 IC O3 P1 O1 C1 1.4723 107.3100 0.0000 117.7900 1.4356 IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -IC H11 C1 O1 P1 1.0827 107.8000 174.8000 117.7900 1.6343 -IC H12 C1 O1 P1 1.0800 110.4000 54.1000 117.7900 1.6343 -IC H13 C1 O1 P1 1.0848 110.7000 294.3000 117.7900 1.6343 -IC H21 C2 O2 P1 1.0827 107.9000 174.7000 117.7900 1.6344 -IC H22 C2 O2 P1 1.0800 110.4000 54.1000 117.7900 1.6344 -IC H23 C2 O2 P1 1.0848 110.7000 294.2000 117.7900 1.6344 -PATC FIRS NTER LAST CTER +IC 1H1 C1 O1 P1 1.0827 107.8000 174.8000 117.7900 1.6343 +IC 2H1 C1 O1 P1 1.0800 110.4000 54.1000 117.7900 1.6343 +IC 3H1 C1 O1 P1 1.0848 110.7000 294.3000 117.7900 1.6343 +IC 1H2 C2 O2 P1 1.0827 107.9000 174.7000 117.7900 1.6344 +IC 2H2 C2 O2 P1 1.0800 110.4000 54.1000 117.7900 1.6344 +IC 3H2 C2 O2 P1 1.0848 110.7000 294.2000 117.7900 1.6344 +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -2173,15 +2173,15 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -2189,65 +2189,65 @@ ATOM N1 NN2G -0.38000 ATOM H1 HN2 0.28000 ATOM N2 NN1 -0.64000 -ATOM H21 HN1 0.31000 -ATOM H22 HN1 0.33000 +ATOM 1H2 HN1 0.31000 +ATOM 2H2 HN1 0.33000 ATOM C6 CN1 0.55000 ATOM O6 ON1 -0.47000 ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.41000 ATOM H8 HN3 0.28000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 -BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 -BOND N7 C8 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 +BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 1H2 +BOND N2 2H2 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 +BOND N7 C8 C2* C3* C3* O3* O3* +P C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* C5* 2H5* BOND C8 H8 IMPR N2 N3 N1 C2 H1 C2 C6 N1 O6 N1 C5 C6 -IMPR H8 N7 N9 C8 H22 H21 C2 N2 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IMPR H8 N7 N9 C8 2H2 1H2 C2 N2 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 IC C5 C4 N3 C2 1.3770 128.4000 0.0000 111.8000 1.3270 IC C4 N3 C2 N1 1.3550 111.8000 0.0000 124.0000 1.3750 IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 -IC N3 C2 N2 H21 1.3270 119.7000 180.0000 127.0000 1.0100 -IC H21 C2 *N2 H22 1.0100 127.0000 -180.0000 116.5000 1.0100 +IC N3 C2 N2 1H2 1.3270 119.7000 180.0000 127.0000 1.0100 +IC 1H2 C2 *N2 2H2 1.0100 127.0000 -180.0000 116.5000 1.0100 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C6 C2 *N1 H1 1.3930 124.9000 180.0000 117.4000 1.0300 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 IC N9 N7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 -0.17000 @@ -2256,23 +2256,23 @@ ATOM O2 ON4 -0.63000 ATOM O3 ON4 -0.63000 ATOM O4 ON3 -0.64000 -ATOM H11 HN7 0.09000 -ATOM H12 HN7 0.09000 -ATOM H13 HN7 0.09000 +ATOM 1H1 HN7 0.09000 +ATOM 2H1 HN7 0.09000 +ATOM 3H1 HN7 0.09000 ATOM H2 HN4 0.43000 ATOM H3 HN4 0.43000 -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 -BOND C1 H12 C1 H13 O2 H2 O3 H3 +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 1H1 +BOND C1 2H1 C1 3H1 O2 H2 O3 H3 IC O3 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H11 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H12 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H13 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 1H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 2H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 3H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 IC H2 O2 P1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 IC H3 O3 P1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 -0.17000 @@ -2281,21 +2281,21 @@ ATOM O2 ON4 -0.68000 ATOM O3 ON3 -0.82000 ATOM O4 ON3 -0.82000 -ATOM H11 HN7 0.09000 -ATOM H12 HN7 0.09000 -ATOM H13 HN7 0.09000 +ATOM 1H1 HN7 0.09000 +ATOM 2H1 HN7 0.09000 +ATOM 3H1 HN7 0.09000 ATOM H2 HN4 0.34000 -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 -BOND C1 H12 C1 H13 O2 H2 +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 1H1 +BOND C1 2H1 C1 3H1 O2 H2 IC O3 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H11 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H12 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H13 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 1H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 2H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 3H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 IC H2 O2 P1 O1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -2304,26 +2304,26 @@ ATOM O3 ON3 -0.90000 ATOM O4 ON3 -0.90000 ATOM C1 CN9 -0.27000 -ATOM H11 HN7 0.09000 -ATOM H12 HN7 0.09000 -ATOM H13 HN7 0.09000 -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 -BOND C1 H12 C1 H13 +ATOM 1H1 HN7 0.09000 +ATOM 2H1 HN7 0.09000 +ATOM 3H1 HN7 0.09000 +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 1H1 +BOND C1 2H1 C1 3H1 IC O3 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H11 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H12 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC H13 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 1H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 2H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC 3H1 C1 O1 P1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.11000 -ATOM AH4' HN6 0.09000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.11000 -ATOM AH1' HN6 0.09000 +ATOM AC4* CN6 0.11000 +ATOM AH4* HN6 0.09000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.11000 +ATOM AH1* HN6 0.09000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.38000 @@ -2338,42 +2338,42 @@ ATOM AN6 NN1 -0.80000 ATOM AH61 HN1 0.40000 ATOM AH62 HN1 0.40000 -ATOM AC2' CN6 0.14000 -ATOM AH2' HN6 0.09000 -ATOM AO2' ON5 -0.66000 +ATOM AC2* CN6 0.14000 +ATOM AH2* HN6 0.09000 +ATOM AO2* ON5 -0.66000 ATOM AH2T HN5 0.43000 -ATOM AC3' CN6 0.14000 -ATOM AH3' HN6 0.09000 -ATOM AO3' ON5 -0.66000 +ATOM AC3* CN6 0.14000 +ATOM AH3* HN6 0.09000 +ATOM AO3* ON5 -0.66000 ATOM AH3T HN5 0.43000 -ATOM AC5' CN8 -0.08000 -ATOM AH5' HN7 0.09000 +ATOM AC5* CN8 -0.08000 +ATOM AH5* HN7 0.09000 ATOM AH5S HN7 0.09000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 -0.08000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 -0.08000 ATOM NH5S HN7 0.09000 -ATOM NH5' HN7 0.09000 -ATOM NC2' CN6 0.14000 -ATOM NH2' HN6 0.09000 -ATOM NO2' ON5 -0.66000 +ATOM NH5* HN7 0.09000 +ATOM NC2* CN6 0.14000 +ATOM NH2* HN6 0.09000 +ATOM NO2* ON5 -0.66000 ATOM NH2T HN5 0.43000 -ATOM NC3' CN6 0.14000 -ATOM NH3' HN6 0.09000 -ATOM NO3' ON5 -0.66000 +ATOM NC3* CN6 0.14000 +ATOM NH3* HN6 0.09000 +ATOM NO3* ON5 -0.66000 ATOM NH3T HN5 0.43000 -ATOM NC1' CN6B 0.11000 -ATOM NH1' HN6 0.09000 -ATOM NC4' CN6 0.11000 -ATOM NH4' HN6 0.09000 -ATOM NO4' ON6 -0.40000 +ATOM NC1* CN6B 0.11000 +ATOM NH1* HN6 0.09000 +ATOM NC4* CN6 0.11000 +ATOM NH4* HN6 0.09000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.16000 ATOM NH6 HN3B 0.19000 @@ -2391,14 +2391,14 @@ ATOM NH72 HN1 0.36000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AC2 AH2 -BOND AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' -BOND AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T -BOND AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' -BOND NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T -BOND NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1* AC1* AC2* AC2* AC3* +BOND AC3* AC4* AC4* AO4* AO4* AC1* AC1* AH1* AC2* AO2* AO2* AH2T +BOND AC2* AH2* AC3* AH3* AC3* AO3* AO3* AH3T AC4* AH4* AC4* AC5* +BOND AC5* AH5S AC5* AH5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NH5S NC5* NH5* NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* +BOND NC2* NC3* NC3* NC4* NC1* NH1* NC2* NH2* NC2* NO2* NO2* NH2T +BOND NC3* NH3* NC3* NO3* NO3* NH3T NC4* NH4* NC1* NN1 NN1 NC2 BOND NC2 NC3 NC3 NC4 NC4 NC5 NC5 NC6 NC6 NN1 NC2 NH2 BOND NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 BOND NC5 NH5 NC6 NH6 @@ -2406,23 +2406,23 @@ IMPR AH8 AN7 AN9 AC8 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 IMPR NN7 NC7 NH71 NH72 NN7 NC7 NH72 NH71 NH6 NN1 NC5 NC6 IMPR NH5 NC6 NC4 NC5 NH4 NC5 NC3 NC4 NH2 NC3 NN1 NC2 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 -IC AH5S AC5' AC4' AC3' 0.9935 120.0000 -58.2000 111.5800 1.6942 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AH5S AC5* AC4* AC3* 0.9935 120.0000 -58.2000 111.5800 1.6942 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AH3T AO3' AC3' AC4' 0.9671 98.7700 147.4000 114.1900 1.6942 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AH3T AO3* AC3* AC4* 0.9671 98.7700 147.4000 114.1900 1.6942 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -2437,37 +2437,37 @@ IC AH61 AC6 *AN6 AH62 0.9912 116.6000 -179.0200 116.9400 0.9978 IC AN9 AN7 *AC8 AH8 1.3777 114.0100 -179.3700 126.3400 1.0962 IC AN1 AN3 *AC2 AH2 1.3300 129.4200 179.9700 114.8200 1.0928 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC AH2' AO2' AC2' AC3' 2.0386 31.1200 -93.6300 114.1300 1.5097 -IC AH2T AO2' AC2' AC3' 0.9953 99.3600 -93.6300 114.1300 1.5097 -IC AO4' AC2' *AC1' AH1' 1.3646 120.7700 -114.9900 109.6500 1.1105 -IC AC1' AC3' *AC2 AH2' 1.5415 117.8200 108.2300 86.4400 1.0999 -IC AC2' AC4' *AC3' AH3' 1.5097 93.2200 117.2800 111.9400 1.1110 -IC AC3' AO4' *AC4 AH4' 1.6942 112.9500 -140.2600 57.9900 1.0000 -IC AC4' AO5' *AC5 AH5' 1.5491 111.6300 -123.7500 111.2300 1.1111 -IC AC4' AO5' *AC5 AH5' 1.5491 111.6300 -123.7500 111.2300 1.1111 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NH5S NC5' NO5' NP 1.1110 109.5000 115.0000 128.4000 1.5977 -IC NH5' NC5' NO5' NP 1.1110 109.5000 -115.0000 128.4000 1.5977 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NH2T NO2' NC2' NC1' 0.9600 106.0000 180.0000 110.1000 1.5270 -IC NO4' NC2' *NC1' NH1' 1.4100 105.0000 -115.0000 110.1000 1.1110 -IC NC1' NC3' *NC2 NH2' 1.5270 105.5000 115.0000 110.1000 1.1110 -IC NC2' NC4' *NC3 NH3' 1.5160 111.0000 115.0000 110.1000 1.1110 -IC NC3' NO4' *NC4 NH4' 1.5160 100.6400 -115.0000 107.2400 1.1110 -IC NC4' NO5' *NC5 NH5' 1.5160 110.1000 -115.0000 109.5000 1.1110 -IC NC4' NO5' *NC5 NH5S 1.5160 110.1000 115.0000 109.5000 1.1110 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NH3T NO3' NC3' NC2' 0.9600 106.0000 180.0000 110.1000 1.5160 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC AH2* AO2* AC2* AC3* 2.0386 31.1200 -93.6300 114.1300 1.5097 +IC AH2T AO2* AC2* AC3* 0.9953 99.3600 -93.6300 114.1300 1.5097 +IC AO4* AC2* *AC1* AH1* 1.3646 120.7700 -114.9900 109.6500 1.1105 +IC AC1* AC3* *AC2 AH2* 1.5415 117.8200 108.2300 86.4400 1.0999 +IC AC2* AC4* *AC3* AH3* 1.5097 93.2200 117.2800 111.9400 1.1110 +IC AC3* AO4* *AC4 AH4* 1.6942 112.9500 -140.2600 57.9900 1.0000 +IC AC4* AO5* *AC5 AH5* 1.5491 111.6300 -123.7500 111.2300 1.1111 +IC AC4* AO5* *AC5 AH5* 1.5491 111.6300 -123.7500 111.2300 1.1111 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NH5S NC5* NO5* NP 1.1110 109.5000 115.0000 128.4000 1.5977 +IC NH5* NC5* NO5* NP 1.1110 109.5000 -115.0000 128.4000 1.5977 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NH2T NO2* NC2* NC1* 0.9600 106.0000 180.0000 110.1000 1.5270 +IC NO4* NC2* *NC1* NH1* 1.4100 105.0000 -115.0000 110.1000 1.1110 +IC NC1* NC3* *NC2 NH2* 1.5270 105.5000 115.0000 110.1000 1.1110 +IC NC2* NC4* *NC3 NH3* 1.5160 111.0000 115.0000 110.1000 1.1110 +IC NC3* NO4* *NC4 NH4* 1.5160 100.6400 -115.0000 107.2400 1.1110 +IC NC4* NO5* *NC5 NH5* 1.5160 110.1000 -115.0000 109.5000 1.1110 +IC NC4* NO5* *NC5 NH5S 1.5160 110.1000 115.0000 109.5000 1.1110 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NH3T NO3* NC3* NC2* 0.9600 106.0000 180.0000 110.1000 1.5160 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -2485,11 +2485,11 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.11000 -ATOM AH4' HN6 0.09000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.11000 -ATOM AH1' HN6 0.09000 +ATOM AC4* CN6 0.11000 +ATOM AH4* HN6 0.09000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.11000 +ATOM AH1* HN6 0.09000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.38000 @@ -2504,42 +2504,42 @@ ATOM AN6 NN1 -0.80000 ATOM AH61 HN1 0.40000 ATOM AH62 HN1 0.40000 -ATOM AC2' CN6 0.14000 -ATOM AH2' HN6 0.09000 -ATOM AO2' ON5 -0.66000 +ATOM AC2* CN6 0.14000 +ATOM AH2* HN6 0.09000 +ATOM AO2* ON5 -0.66000 ATOM AH2T HN5 0.43000 -ATOM AC3' CN6 0.14000 -ATOM AH3' HN6 0.09000 -ATOM AO3' ON5 -0.66000 +ATOM AC3* CN6 0.14000 +ATOM AH3* HN6 0.09000 +ATOM AO3* ON5 -0.66000 ATOM AH3T HN5 0.43000 -ATOM AC5' CN8 -0.08000 -ATOM AH5' HN7 0.09000 +ATOM AC5* CN8 -0.08000 +ATOM AH5* HN7 0.09000 ATOM AH5S HN7 0.09000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 -0.08000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 -0.08000 ATOM NH5S HN7 0.09000 -ATOM NH5' HN7 0.09000 -ATOM NC2' CN6 0.14000 -ATOM NH2' HN6 0.09000 -ATOM NO2' ON5 -0.66000 +ATOM NH5* HN7 0.09000 +ATOM NC2* CN6 0.14000 +ATOM NH2* HN6 0.09000 +ATOM NO2* ON5 -0.66000 ATOM NH2T HN5 0.43000 -ATOM NC3' CN6 0.14000 -ATOM NH3' HN6 0.09000 -ATOM NO3' ON5 -0.66000 +ATOM NC3* CN6 0.14000 +ATOM NH3* HN6 0.09000 +ATOM NO3* ON5 -0.66000 ATOM NH3T HN5 0.43000 -ATOM NC1' CN6B 0.11000 -ATOM NH1' HN6 0.09000 -ATOM NC4' CN6 0.11000 -ATOM NH4' HN6 0.09000 -ATOM NO4' ON6 -0.40000 +ATOM NC1* CN6B 0.11000 +ATOM NH1* HN6 0.09000 +ATOM NC4* CN6 0.11000 +ATOM NH4* HN6 0.09000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C -0.06000 ATOM NH6 HN3 0.17000 @@ -2558,14 +2558,14 @@ ATOM NH72 HN1 0.32000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AC2 AH2 -BOND AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' -BOND AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T -BOND AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' -BOND NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T -BOND NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1* AC1* AC2* AC2* AC3* +BOND AC3* AC4* AC4* AO4* AO4* AC1* AC1* AH1* AC2* AO2* AO2* AH2T +BOND AC2* AH2* AC3* AH3* AC3* AO3* AO3* AH3T AC4* AH4* AC4* AC5* +BOND AC5* AH5S AC5* AH5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NH5S NC5* NH5* NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* +BOND NC2* NC3* NC3* NC4* NC1* NH1* NC2* NH2* NC2* NO2* NO2* NH2T +BOND NC3* NH3* NC3* NO3* NO3* NH3T NC4* NH4* NC1* NN1 NN1 NC2 BOND NC2 NC3 NC3 NC4 NC4 NC5 NC5 NC6 NC6 NN1 NC2 NH2 BOND NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 BOND NC4 NH42 NC5 NH5 NC6 NH6 @@ -2573,23 +2573,23 @@ IMPR AH8 AN7 AN9 AC8 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 IMPR NN7 NC7 NH71 NH72 NN7 NC7 NH72 NH71 NH6 NN1 NC5 NC6 IMPR NH5 NC6 NC4 NC5 NH4 NC5 NC3 NC4 NH2 NC3 NN1 NC2 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 -IC AH5S AC5' AC4' AC3' 1.1127 107.4500 -172.0000 111.6400 1.5309 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AH5S AC5* AC4* AC3* 1.1127 107.4500 -172.0000 111.6400 1.5309 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AH3T AO3' AC3' AC4' 0.9780 101.8600 -77.8300 108.2300 1.5309 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AH3T AO3* AC3* AC4* 0.9780 101.8600 -77.8300 108.2300 1.5309 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -2604,37 +2604,37 @@ IC AH61 AC6 *AN6 AH62 0.9932 115.8900 -173.4800 118.5200 0.9961 IC AN9 AN7 *AC8 AH8 1.3614 114.7200 173.6300 127.5800 1.0942 IC AN1 AN3 *AC2 AH2 1.3330 128.8600 179.2600 114.9500 1.0940 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC AH2' AO2' AC2' AC3' 2.0992 29.7700 125.8900 110.7900 1.5171 -IC AH2T AO2' AC2' AC3' 0.9759 105.9000 7.5900 110.7900 1.5171 -IC AO4' AC2' *AC1' AH1' 1.4308 104.3200 -114.0500 107.9500 1.1153 -IC AC1' AC3' *AC2 AH2' 4.3577 16.7300 138.5200 14.5600 4.3331 -IC AC2' AC4' *AC3' AH3' 1.5171 107.2200 118.7700 114.3300 1.1023 -IC AC3' AO4' *AC4 AH4' 4.6236 30.6800 55.3800 18.9200 5.2267 -IC AC4' AO5' *AC5 AH5' 5.8410 8.4000 125.3400 12.5000 6.6777 -IC AC4' AO5' *AC5 AH5' 5.8410 8.4000 125.3400 12.5000 6.6777 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NH5S NC5' NO5' NP 1.1087 111.2000 -6.7900 125.3100 1.5945 -IC NH5' NC5' NO5' NP 1.1115 107.9500 108.2400 125.3100 1.5945 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NH2T NO2' NC2' NC1' 0.9638 100.5200 -89.3700 114.0200 1.5500 -IC NO4' NC2' *NC1' NH1' 1.4628 103.1400 -111.2200 105.4000 1.1096 -IC NC1' NC3' *NC2 NH2' 2.4663 46.9600 -41.9700 34.0100 3.9460 -IC NC2' NC4' *NC3 NH3' 3.9136 23.5400 -115.7600 16.1200 3.6674 -IC NC3' NO4' *NC4 NH4' 5.4003 24.6100 -39.2100 14.9700 6.7904 -IC NC4' NO5' *NC5 NH5' 5.9665 13.6500 -41.4700 15.1700 7.7670 -IC NC4' NO5' *NC5 NH5S 5.9665 13.6500 -87.4100 13.9200 6.7251 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NH3T NO3' NC3' NC2' 0.9717 103.6100 17.8100 119.7600 1.5369 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC AH2* AO2* AC2* AC3* 2.0992 29.7700 125.8900 110.7900 1.5171 +IC AH2T AO2* AC2* AC3* 0.9759 105.9000 7.5900 110.7900 1.5171 +IC AO4* AC2* *AC1* AH1* 1.4308 104.3200 -114.0500 107.9500 1.1153 +IC AC1* AC3* *AC2 AH2* 4.3577 16.7300 138.5200 14.5600 4.3331 +IC AC2* AC4* *AC3* AH3* 1.5171 107.2200 118.7700 114.3300 1.1023 +IC AC3* AO4* *AC4 AH4* 4.6236 30.6800 55.3800 18.9200 5.2267 +IC AC4* AO5* *AC5 AH5* 5.8410 8.4000 125.3400 12.5000 6.6777 +IC AC4* AO5* *AC5 AH5* 5.8410 8.4000 125.3400 12.5000 6.6777 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NH5S NC5* NO5* NP 1.1087 111.2000 -6.7900 125.3100 1.5945 +IC NH5* NC5* NO5* NP 1.1115 107.9500 108.2400 125.3100 1.5945 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NH2T NO2* NC2* NC1* 0.9638 100.5200 -89.3700 114.0200 1.5500 +IC NO4* NC2* *NC1* NH1* 1.4628 103.1400 -111.2200 105.4000 1.1096 +IC NC1* NC3* *NC2 NH2* 2.4663 46.9600 -41.9700 34.0100 3.9460 +IC NC2* NC4* *NC3 NH3* 3.9136 23.5400 -115.7600 16.1200 3.6674 +IC NC3* NO4* *NC4 NH4* 5.4003 24.6100 -39.2100 14.9700 6.7904 +IC NC4* NO5* *NC5 NH5* 5.9665 13.6500 -41.4700 15.1700 7.7670 +IC NC4* NO5* *NC5 NH5S 5.9665 13.6500 -87.4100 13.9200 6.7251 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NH3T NO3* NC3* NC2* 0.9717 103.6100 17.8100 119.7600 1.5369 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -2765,50 +2765,50 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 -0.27000 -ATOM H51 HN7 0.09000 -ATOM H52 HN7 0.09000 -ATOM H53 HN7 0.09000 +ATOM C5* CN9 -0.27000 +ATOM 1H5 HN7 0.09000 +ATOM 2H5 HN7 0.09000 +ATOM 3H5 HN7 0.09000 ATOM N1 NN5 -0.20000 -ATOM HN1 HN1 0.10000 -ATOM HN2 HN1 0.10000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM 1HN HN1 0.10000 +ATOM 2HN HN1 0.10000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' H1' C1' N1 N1 HN1 N1 HN2 C1' C2' -BOND C2' H2'' C2' O2' O2' H2' C2' C3' C3' H3' C3' O3' -BOND O3' H3T C3' C4' C4' O4' C4' H4' C4' C5' C5' H51 -BOND C5' H52 C5' H53 -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC H1' C1' C2' C3' 1.1015 109.1400 -92.1900 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC H4' C4' O4' C1' 1.1015 107.7000 -140.2300 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC H2' O2' C2' C3' 0.9681 103.9200 14.1800 111.8400 1.5478 -IC H2'' C2' C3' C4' 1.1014 109.5400 80.4800 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 -IC H3T O3' C3' C4' 0.9650 105.4700 38.1800 111.9800 1.5386 -IC H3' C3' C4' O4' 1.1007 110.5900 153.4500 105.0400 1.4525 -IC HN1 N1 C1' C2' 1.0098 111.3800 68.4300 115.0300 1.5501 -IC HN2 N1 C1' C2' 1.0096 111.0700 -173.2200 115.0300 1.5501 -IC H51 C5' C4' O4' 1.1110 111.0000 -59.6000 108.2600 1.4525 -IC H52 C5' C4' O4' 1.1107 110.7600 179.6400 108.2600 1.4525 -IC H53 C5' C4' O4' 1.1119 110.1400 59.8400 108.2600 1.4525 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* H1* C1* N1 N1 1HN N1 2HN C1* C2* +BOND C2* H2* C2* O2* O2* 2HO* C2* C3* C3* H3* C3* O3* +BOND O3* H3T C3* C4* C4* O4* C4* H4* C4* C5* C5* 1H5 +BOND C5* 2H5 C5* 3H5 +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC H1* C1* C2* C3* 1.1015 109.1400 -92.1900 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC H4* C4* O4* C1* 1.1015 107.7000 -140.2300 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC 2HO* O2* C2* C3* 0.9681 103.9200 14.1800 111.8400 1.5478 +IC H2* C2* C3* C4* 1.1014 109.5400 80.4800 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 +IC H3T O3* C3* C4* 0.9650 105.4700 38.1800 111.9800 1.5386 +IC H3* C3* C4* O4* 1.1007 110.5900 153.4500 105.0400 1.4525 +IC 1HN N1 C1* C2* 1.0098 111.3800 68.4300 115.0300 1.5501 +IC 2HN N1 C1* C2* 1.0096 111.0700 -173.2200 115.0300 1.5501 +IC 1H5 C5* C4* O4* 1.1110 111.0000 -59.6000 108.2600 1.4525 +IC 2H5 C5* C4* O4* 1.1107 110.7600 179.6400 108.2600 1.4525 +IC 3H5 C5* C4* O4* 1.1119 110.1400 59.8400 108.2600 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -2819,15 +2819,15 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.17000 ATOM H6 HN3 0.13000 @@ -2839,38 +2839,38 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 -0.11000 -ATOM H51 HN7 0.07000 -ATOM H52 HN7 0.07000 -ATOM H53 HN7 0.07000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM 1H5 HN7 0.07000 +ATOM 2H5 HN7 0.07000 +ATOM 3H5 HN7 0.07000 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C5M C5 C6 C2' C3' C3' O3' O3' +P C2' O2' -BOND O2' H2' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 +BOND C5 C5M C5 C6 C2* C3* C3* O3* O3* +P C2* O2* +BOND O2* 2HO* C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C6 H6 C5M 1H5 C5M 2H5 C5M 3H5 IMPR O2 N1 N3 C2 H3 C2 C4 N3 O4 N3 C5 C4 IMPR H6 N1 C5 C6 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 @@ -2879,32 +2879,32 @@ IC C2 C4 *N3 H3 1.3813 126.4600 180.0000 116.7700 1.0900 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C5 C5M H51 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 H51 *C5M H52 0.0000 0.0000 115.0000 0.0000 0.0000 -IC H51 H52 *C5M H53 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +IC C6 C5 C5M 1H5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 1H5 *C5M 2H5 0.0000 0.0000 115.0000 0.0000 0.0000 +IC 1H5 2H5 *C5M 3H5 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM C4' CN6 0.11000 -ATOM H4' HN6 0.09000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.11000 -ATOM H1' HN6 0.09000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM C4* CN6 0.11000 +ATOM H4* HN6 0.09000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.11000 +ATOM H1* HN6 0.09000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.17000 ATOM H6 HN3 0.13000 @@ -2916,35 +2916,35 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM H5 HN3 0.10000 -ATOM C2' CN6 0.14000 -ATOM H2'' HN6 0.09000 -ATOM O2' ON5 -0.66000 -ATOM H2' HN5 0.43000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.14000 +ATOM H2* HN6 0.09000 +ATOM O2* ON5 -0.66000 +ATOM 2HO* HN5 0.43000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* C5* 2H5* BOND C5 H5 C6 H6 IMPR O2 N1 N3 C2 H3 C2 C4 N3 H5 C4 C6 C5 IMPR O4 N3 C5 C4 H6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 @@ -2953,15 +2953,15 @@ IC C2 C4 *N3 H3 1.3730 127.0000 180.0000 116.5000 1.0300 IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -IC H2' O2' C2' C3' 0.9600 114.9700 148.6300 111.9200 1.5284 -IC O4' C2' *C1' H1' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C1' C3' *C2' H2'' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C2' C4' *C3' H3' 0.0000 0.0000 115.0000 0.0000 0.0000 -IC C3' O4' *C4' H4' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5' 0.0000 0.0000 -115.0000 0.0000 0.0000 -IC C4' O5' *C5' H5'' 0.0000 0.0000 115.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.9700 148.6300 111.9200 1.5284 +IC O4* C2* *C1* H1* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C1* C3* *C2* H2* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C2* C4* *C3* H3* 0.0000 0.0000 115.0000 0.0000 0.0000 +IC C3* O4* *C4* H4* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 1H5* 0.0000 0.0000 -115.0000 0.0000 0.0000 +IC C4* O5* *C5* 2H5* 0.0000 0.0000 115.0000 0.0000 0.0000 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 -0.30000 @@ -3286,20 +3286,20 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -DELE ATOM O2' -BOND C2' H2' -ANGL H2' C2' H2'' +ATOM C2* CN6C -0.18000 +ATOM 2HO* HN6 0.09000 +ATOM H2* HN6 0.09000 +DELE ATOM O2* +BOND C2* 2HO* +ANGL 2HO* C2* H2* PRES DEO2 0.00000 -ATOM C2' CN6C -0.18000 -ATOM H2' HN6 0.09000 -ATOM H2'' HN6 0.09000 -DELE ATOM O2' -BOND C2' H2' -ANGL H2' C2' H2'' +ATOM C2* CN6C -0.18000 +ATOM 2HO* HN6 0.09000 +ATOM H2* HN6 0.09000 +DELE ATOM O2* +BOND C2* 2HO* +ANGL 2HO* C2* H2* PRES PYRC 0.00000 ATOM N1 NN2 -0.57000 @@ -3309,22 +3309,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N1 H1 PRES PYRU 0.00000 @@ -3335,22 +3335,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N1 H1 PRES PURG 0.00000 @@ -3360,22 +3360,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N9 H9 PRES PURA 0.00000 @@ -3388,131 +3388,131 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND N9 H9 PRES 5TER 0.00000 ATOM H5T HN5 0.43000 -ATOM O5' ON5 -0.66000 -ATOM C5' CN8 0.05000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 +ATOM O5* ON5 -0.66000 +ATOM C5* CN8 0.05000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -BOND H5T O5' +BOND H5T O5* PRES 5MET 0.00000 -ATOM C5' CN9 -0.27000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM H53' HN7 0.09000 -DELE ATOM O5' +ATOM C5* CN9 -0.27000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM 3H5* HN7 0.09000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P -BOND C5' H53' +BOND C5* 3H5* PRES 5PHO -1.00000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 ATOM P P 1.50000 ATOM O1P ON3 -0.82000 ATOM O2P ON3 -0.82000 -ATOM O5' ON2 -0.62000 +ATOM O5* ON2 -0.62000 ATOM O5T ON4 -0.68000 ATOM H5T HN4 0.34000 BOND O5T P H5T O5T -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H5T O5T P O5' 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H5T O5T P O5* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.14000 -ATOM H3' HN6 0.09000 -ATOM O3' ON5 -0.66000 +ATOM C3* CN6 0.14000 +ATOM H3* HN6 0.09000 +ATOM O3* ON5 -0.66000 ATOM H3T HN5 0.43000 -BOND O3' H3T +BOND O3* H3T PRES 3PHO -1.00000 -ATOM C3' CN6 0.01000 -ATOM H3' HN6 0.09000 +ATOM C3* CN6 0.01000 +ATOM H3* HN6 0.09000 ATOM P3 P 1.50000 ATOM O1P3 ON3 -0.82000 ATOM O2P3 ON3 -0.82000 -ATOM O3' ON2 -0.62000 +ATOM O3* ON2 -0.62000 ATOM O3T ON4 -0.68000 ATOM H3T HN4 0.34000 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 -IC H3T O3T P3 O3' 0.0000 0.0000 180.0000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +IC H3T O3T P3 O3* 0.0000 0.0000 180.0000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.18000 -ATOM 1H3' HN6 0.09000 -ATOM 1H3' HN6 0.09000 -ATOM 1C2' CN6 0.01000 -ATOM 1H2' HN6 0.09000 -ATOM 1O2' ON2 -0.55000 +ATOM 1C3* CN6 -0.18000 +ATOM 1H3* HN6 0.09000 +ATOM 1H3* HN6 0.09000 +ATOM 1C2* CN6 0.01000 +ATOM 1H2* HN6 0.09000 +ATOM 1O2* ON2 -0.55000 ATOM 2P P 1.50000 ATOM 2O1P ON3 -0.80000 ATOM 2O2P ON3 -0.80000 -ATOM 2O5' ON2 -0.55000 -ATOM 2C5' CN8 -0.08000 -ATOM 2H5' HN7 0.09000 -ATOM 2H5' HN7 0.09000 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C3' 1H3'' 1C2' 1O2' 1O2' 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1H3' 1O2' 1C2' 1H2'' 1O2' 1C2' 1C3' -ANGL 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' -DIHE 1H3'' 1C3' 1C2' 1H2'' 1H3'' 1C3' 1C2' 1O2' 1O2' 1C2' 1C3' 1H3' -DIHE 1O2' 1C2' 1C3' 1H3'' 1C3' 1C2' 1O2' 2P 1H2'' 1C2' 1O2' 2P -DIHE 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P 1C2' 1O2' 2P 2O5' -DIHE 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.55000 +ATOM 2C5* CN8 -0.08000 +ATOM 2H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C3* 1H3*' 1C2* 1O2* 1O2* 2P +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1H3* 1O2* 1C2* 1H2*' 1O2* 1C2* 1C3* +ANGL 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* +DIHE 1H3*' 1C3* 1C2* 1H2*' 1H3*' 1C3* 1C2* 1O2* 1O2* 1C2* 1C3* 1H3* +DIHE 1O2* 1C2* 1C3* 1H3*' 1C3* 1C2* 1O2* 2P 1H2*' 1C2* 1O2* 2P +DIHE 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P 1C2* 1O2* 2P 2O5* +DIHE 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.18000 -ATOM 1H3' HN6 0.09000 -ATOM 1H3' HN6 0.09000 -ATOM 1C2' CN6 0.01000 -ATOM 1H2' HN6 0.09000 -ATOM 1O2' ON2 -0.55000 +ATOM 1C3* CN6 -0.18000 +ATOM 1H3* HN6 0.09000 +ATOM 1H3* HN6 0.09000 +ATOM 1C2* CN6 0.01000 +ATOM 1H2* HN6 0.09000 +ATOM 1O2* ON2 -0.55000 ATOM 2P P 1.50000 ATOM 2O1P ON3 -0.80000 ATOM 2O2P ON3 -0.80000 -ATOM 2O5' ON2 -0.55000 -ATOM 2C5' CN8 -0.08000 -ATOM 2H5' HN7 0.09000 -ATOM 2H5' HN7 0.09000 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C3' 1H3'' 1C2' 1O2' 1O2' 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1H3' 1O2' 1C2' 1H2'' 1O2' 1C2' 1C3' -ANGL 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' -DIHE 1H3'' 1C3' 1C2' 1H2'' 1H3'' 1C3' 1C2' 1O2' 1O2' 1C2' 1C3' 1H3' -DIHE 1O2' 1C2' 1C3' 1H3'' 1C3' 1C2' 1O2' 2P 1H2'' 1C2' 1O2' 2P -DIHE 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P 1C2' 1O2' 2P 2O5' -DIHE 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.55000 +ATOM 2C5* CN8 -0.08000 +ATOM 2H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C3* 1H3*' 1C2* 1O2* 1O2* 2P +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1H3* 1O2* 1C2* 1H2*' 1O2* 1C2* 1C3* +ANGL 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* +DIHE 1H3*' 1C3* 1C2* 1H2*' 1H3*' 1C3* 1C2* 1O2* 1O2* 1C2* 1C3* 1H3* +DIHE 1O2* 1C2* 1C3* 1H3*' 1C3* 1C2* 1O2* 2P 1H2*' 1C2* 1O2* 2P +DIHE 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P 1C2* 1O2* 2P 2O5* +DIHE 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 -0.27000 @@ -3522,22 +3522,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 H93 IC H91 H92 *C9 H93 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -3552,22 +3552,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 C9B C9B H9B1 C9B H9B2 C9B H9B3 IC C9B H91 *C9 H92 0.0000 0.0000 115.0000 0.0000 0.0000 IC C9 H9B1 *C9B H9B2 0.0000 0.0000 -115.0000 0.0000 0.0000 @@ -3581,22 +3581,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 H91 C9 H92 C9 H93 IC H91 H92 *C9 H93 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -3608,22 +3608,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C1 H11 C1 H12 C1 H13 IC H11 H12 *C1 H13 0.0000 0.0000 115.0000 0.0000 0.0000 @@ -3640,22 +3640,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND N1 H1 C5 C5M C5M H5M1 C5M H5M2 C5M H5M3 IC C5 C6 N1 H1 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -3698,30 +3698,30 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C1 H11 C1 H12 C1 H13 IC H11 H12 *C1 H13 0.0000 0.0000 115.0000 0.0000 0.0000 PRES 5DP -3.00000 -ATOM C5' CN8 -0.08000 -ATOM H5' HN7 0.09000 -ATOM H5'' HN7 0.09000 -ATOM O5' ON2 -0.62000 +ATOM C5* CN8 -0.08000 +ATOM 1H5* HN7 0.09000 +ATOM 2H5* HN7 0.09000 +ATOM O5* ON2 -0.62000 ATOM P P 1.50000 ATOM O1P ON3 -0.82000 ATOM O2P ON3 -0.82000 @@ -3731,8 +3731,8 @@ ATOM O22 ON3 -0.90000 ATOM O23 ON3 -0.90000 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_heav.lib =================================================================== --- modlib/top_heav.lib (revision 5081) +++ modlib/top_heav.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 3 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -1043,9 +1043,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1056,12 +1056,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1074,31 +1074,31 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 BOND C2 N1 N1 C6 C6 N6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' C3' O3' +BOND C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1107,7 +1107,7 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -1118,11 +1118,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1133,30 +1133,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1165,13 +1165,13 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -1182,12 +1182,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -1197,25 +1197,25 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O5' C5' C5' C4' C4' O4' C4' C3' -BOND O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O2A PA O5* O5* C5* C5* C4* C4* O4* C4* C3* +BOND O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' +BOND C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1224,18 +1224,18 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -1244,56 +1244,56 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' C3' C4' -BOND C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* C3* C4* +BOND C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -1309,7 +1309,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -1319,11 +1319,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -1335,30 +1335,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1367,8 +1367,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1382,7 +1382,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1396,7 +1396,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1410,12 +1410,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1426,28 +1426,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1458,29 +1458,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1489,19 +1489,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1513,9 +1513,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1526,28 +1526,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1558,29 +1558,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1589,19 +1589,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1685,26 +1685,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1715,11 +1715,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1729,47 +1729,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1778,36 +1778,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 0.76667 @@ -2040,12 +2040,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -2053,22 +2053,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -2076,22 +2076,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -2099,22 +2099,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -2124,120 +2124,120 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 -ATOM O5' ON5 -0.08214 -ATOM C5' CN8 0.08214 +ATOM O5* ON5 -0.08214 +ATOM C5* CN8 0.08214 DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07656 +ATOM C5* CN8 -0.07656 ATOM P P 1.56459 ATOM O1P ON3 -0.78469 ATOM O2P ON3 -0.78469 -ATOM O5' ON2 -0.59330 +ATOM O5* ON2 -0.59330 ATOM O5T ON4 -0.32536 BOND O5T P -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.17405 -ATOM O3' ON5 -0.17405 +ATOM C3* CN6 0.17405 +ATOM O3* ON5 -0.17405 PRES 3PHO -1.00000 -ATOM C3' CN6 0.01022 +ATOM C3* CN6 0.01022 ATOM P3 P 1.53285 ATOM O1P3 ON3 -0.80204 ATOM O2P3 ON3 -0.80204 -ATOM O3' ON2 -0.60642 +ATOM O3* ON2 -0.60642 ATOM O3T ON4 -0.33255 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -2245,22 +2245,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -2268,44 +2268,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.13838 @@ -2315,22 +2315,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND C5 C5M @@ -2353,26 +2353,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2382,8 +2382,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_mccb.lib =================================================================== --- modlib/top_mccb.lib (revision 5081) +++ modlib/top_mccb.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 4 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -831,9 +831,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -844,12 +844,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -862,31 +862,31 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 BOND C2 N1 N1 C6 C6 N6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' C3' O3' +BOND C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -895,7 +895,7 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -906,11 +906,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -921,30 +921,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -953,13 +953,13 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -970,12 +970,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -985,25 +985,25 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O5' C5' C5' C4' C4' O4' C4' C3' -BOND O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O2A PA O5* O5* C5* C5* C4* C4* O4* C4* C3* +BOND O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' +BOND C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -1012,18 +1012,18 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -1032,56 +1032,56 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' C3' C4' -BOND C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* C3* C4* +BOND C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -1097,7 +1097,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -1107,11 +1107,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -1123,30 +1123,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1155,8 +1155,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1170,7 +1170,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1184,7 +1184,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1198,12 +1198,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1214,28 +1214,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1246,29 +1246,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1277,19 +1277,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1301,9 +1301,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1314,28 +1314,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1346,29 +1346,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1377,19 +1377,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1473,26 +1473,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1503,11 +1503,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1517,47 +1517,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1566,36 +1566,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 0.76667 @@ -1820,12 +1820,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1833,22 +1833,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1856,22 +1856,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1879,22 +1879,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1904,120 +1904,120 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 -ATOM O5' ON5 -0.08214 -ATOM C5' CN8 0.08214 +ATOM O5* ON5 -0.08214 +ATOM C5* CN8 0.08214 DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07656 +ATOM C5* CN8 -0.07656 ATOM P P 1.56459 ATOM O1P ON3 -0.78469 ATOM O2P ON3 -0.78469 -ATOM O5' ON2 -0.59330 +ATOM O5* ON2 -0.59330 ATOM O5T ON4 -0.32536 BOND O5T P -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.17405 -ATOM O3' ON5 -0.17405 +ATOM C3* CN6 0.17405 +ATOM O3* ON5 -0.17405 PRES 3PHO -1.00000 -ATOM C3' CN6 0.01022 +ATOM C3* CN6 0.01022 ATOM P3 P 1.53285 ATOM O1P3 ON3 -0.80204 ATOM O2P3 ON3 -0.80204 -ATOM O3' ON2 -0.60642 +ATOM O3* ON2 -0.60642 ATOM O3T ON4 -0.33255 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -2025,22 +2025,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -2048,44 +2048,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.13838 @@ -2095,22 +2095,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND C5 C5M @@ -2133,26 +2133,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2162,8 +2162,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top_ca3h.lib =================================================================== --- modlib/top_ca3h.lib (revision 5081) +++ modlib/top_ca3h.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 9 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -628,11 +628,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -643,30 +643,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -675,20 +675,20 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 PATC FIRS NONE LAST NONE RESI CYT -1.00000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -698,11 +698,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -714,30 +714,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -746,8 +746,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -761,7 +761,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -775,7 +775,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -789,12 +789,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -805,28 +805,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -837,29 +837,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -868,19 +868,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -892,9 +892,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -905,28 +905,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -937,29 +937,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -968,19 +968,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1064,26 +1064,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1094,11 +1094,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1108,47 +1108,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1157,36 +1157,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM CA CT1 1.00000 @@ -1338,10 +1338,10 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -DELE ATOM O2' +DELE ATOM O2* PRES DEO2 0.00000 -DELE ATOM O2' +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1349,22 +1349,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1372,22 +1372,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1395,22 +1395,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1420,22 +1420,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 DELE ATOM P @@ -1443,7 +1443,7 @@ DELE ATOM O2P PRES 5MET 0.00000 -DELE ATOM O5' +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P @@ -1455,117 +1455,117 @@ PRES 3PHO -1.00000 PRES 25P1 -1.00000 -DELE ATOM 1O3' -DELE ATOM 1H2' +DELE ATOM 1O3* +DELE ATOM 1H2* PRES 25P2 -1.00000 -DELE ATOM 1O3' -DELE ATOM 1H2' +DELE ATOM 1O3* +DELE ATOM 1H2* PRES 9MG 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9MA 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 PRES 5MC2 0.00000 @@ -1583,22 +1583,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 Index: modlib/top_ca.lib =================================================================== --- modlib/top_ca.lib (revision 5081) +++ modlib/top_ca.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 7 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -657,11 +657,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -672,30 +672,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -704,20 +704,20 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 PATC FIRS NONE LAST NONE RESI CYT -1.00000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -727,11 +727,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -743,30 +743,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -775,8 +775,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -790,7 +790,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -804,7 +804,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -818,12 +818,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -834,28 +834,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -866,29 +866,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -897,19 +897,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -921,9 +921,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -934,28 +934,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -966,29 +966,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -997,19 +997,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1093,26 +1093,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1123,11 +1123,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1137,47 +1137,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1186,36 +1186,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM CA CT1 1.00000 @@ -1366,10 +1366,10 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -DELE ATOM O2' +DELE ATOM O2* PRES DEO2 0.00000 -DELE ATOM O2' +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1377,22 +1377,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1400,22 +1400,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1423,22 +1423,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1448,22 +1448,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 DELE ATOM P @@ -1471,7 +1471,7 @@ DELE ATOM O2P PRES 5MET 0.00000 -DELE ATOM O5' +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P @@ -1483,117 +1483,117 @@ PRES 3PHO -1.00000 PRES 25P1 -1.00000 -DELE ATOM 1O3' -DELE ATOM 1H2' +DELE ATOM 1O3* +DELE ATOM 1H2* PRES 25P2 -1.00000 -DELE ATOM 1O3' -DELE ATOM 1H2' +DELE ATOM 1O3* +DELE ATOM 1H2* PRES 9MG 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9MA 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 PRES 5MC2 0.00000 @@ -1611,22 +1611,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 Index: modlib/restyp.lib =================================================================== --- modlib/restyp.lib (revision 5081) +++ modlib/restyp.lib (working copy) @@ -84,10 +84,8 @@ HETATM | O2 | # | | O2 | O2 ligand for heme HETATM | CO | # | | CO | CO ligand for heme HETATM | CYS CSS CYX | C | | CSS | cystine -HETATM | ABU | g | | #### | amino-butyric acid HETATM | ACD | d | | #### | acidic unknown HETATM | ALB | l | | #### | beta-alanine -HETATM | ALI | a | | #### | aliphatic unknown HETATM | ARO | r | | #### | aromatic unknown HETATM | BAS | b | | #### | basic unknown HETATM | HYP | # | | #### | hydroxyproline @@ -120,13 +118,13 @@ HETATM | ATP | @ | | ATP | ATP HETATM | MG | $ | | MG | magnesium ion HETATM | K | % | | K | potassium ion -HETATM | ADE | # | | ADE | +HETATM | ADE A | a | | ADE | HETATM | ADP | # | | ADP | adenosine diphosphate, jjp1/adm jr. -HETATM | CYT | # | | CYT | +HETATM | CYT C | c | | CYT | HETATM | DEO | # | | DEOT | DEOXYRIBOSE, Wilma Olsen's dihedral model HETATM | DMP | # | | DMPA | Dimethylphosphate HETATM | DUM | # | | DUM | DUMMY ATOM -HETATM | GUA | # | | GUA | +HETATM | GUA G | g | | GUA | HETATM | MP_ | # | | MP_0 | Methylphosphate, neutral HETATM | MP_ | # | | MP_1 | Methylphosphate, anionic HETATM | MP_ | # | | MP_2 | Methylphosphate, dianionic @@ -137,5 +135,5 @@ HETATM | PPI | # | | PPI1 | Inorganic phosphate, jjp1/adm jr. HETATM | RIB | # | | RIBT | RIBOSE, Wilma Olsen's dihedral model HETATM | SOD | # | | SOD | Sodium Ion -HETATM | THY | # | | THY | -HETATM | URA | # | | URA | +HETATM | THY T | t | | THY | +HETATM | URA U | u | | URA | Index: modlib/top_mcwo.lib =================================================================== --- modlib/top_mcwo.lib (revision 5081) +++ modlib/top_mcwo.lib (working copy) @@ -1,4 +1,4 @@ -* CHARMM 22 residue topology file created by MODELLER CVS, 31 January 2003 +* CHARMM 22 residue topology file created by MODELLER SVN, 31 January, 2003 * Atom type index does not correspond to original CHARMM atom type index. * Other features might also differ from the original CHARMM. * MODELLER topology.submodel = 6 @@ -117,7 +117,7 @@ DECL +N DECL +HN DECL +CA -DEFA FIRS NTER LAST CTER +DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE RESI ALA 0.00000 @@ -707,9 +707,9 @@ PATC FIRS NONE LAST NONE RESI ATP -4.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -720,12 +720,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -738,31 +738,31 @@ ATOM O1G ON3 -0.90000 ATOM O2G ON3 -0.90000 ATOM O3G ON3 -0.90000 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A O3A PB BOND PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G -BOND PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 -BOND C1' C2' N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 +BOND PG O3G C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 +BOND C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 BOND C2 N1 N1 C6 C6 N6 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' C3' O3' +BOND C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC O3A PB O3B PG 0.0000 0.0000 180.0000 0.0000 0.0000 IC PB O3B PG O1G 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O1B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PB O3B PG O2G 0.0000 0.0000 60.0000 0.0000 0.0000 IC PB O3B PG O3G 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -771,7 +771,7 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI MG 2.00000 @@ -782,11 +782,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -797,30 +797,30 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND C6 C5 C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' -BOND O3' +P +BOND C6 C5 C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* +BOND O3* +P IMPR N6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -829,13 +829,13 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI ADP -3.00000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM C5 CN5 0.23000 ATOM N7 NN4 -0.63000 ATOM C8 CN4 0.56000 @@ -846,12 +846,12 @@ ATOM C4 CN5 0.31000 ATOM C6 CN2 0.43000 ATOM N6 NN1 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C5' CN8 0.10000 -ATOM O5' ON2 -0.62000 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C5* CN8 0.10000 +ATOM O5* ON2 -0.62000 ATOM PA P 1.50000 ATOM O1A ON3 -0.82000 ATOM O2A ON3 -0.82000 @@ -861,25 +861,25 @@ ATOM O2B ON3 -0.90000 ATOM O3B ON3 -0.90000 BOND PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A -BOND PA O2A PA O5' O5' C5' C5' C4' C4' O4' C4' C3' -BOND O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O2A PA O5* O5* C5* C5* C4* C4* O4* C4* C3* +BOND O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C2' O2' C3' O3' +BOND C5 N7 N7 C8 C2* C3* C2* O2* C3* O3* IMPR N6 N1 C5 C6 IC PA O3A PB O1B 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5' O5' PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C5' O5' PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C5* O5* PA O1A 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C5* O5* PA O2A 0.0000 0.0000 -60.0000 0.0000 0.0000 IC PA O3A PB O2B 0.0000 0.0000 60.0000 0.0000 0.0000 IC PA O3A PB O3B 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC PA O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 -IC C1' C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 +IC PA O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.9700 1.3703 +IC C1* C4 *N9 C8 1.4896 125.9700 -179.9400 106.0000 1.3670 IC C4 N9 C8 N7 1.3760 106.0000 0.0000 113.6000 1.3120 IC C8 N9 C4 C5 1.3670 106.0000 0.0000 105.6000 1.3820 IC C8 N7 C5 C6 0.0000 0.0000 180.0000 0.0000 0.0000 @@ -888,18 +888,18 @@ IC N9 C5 *C4 N3 1.3760 105.6000 -180.0000 126.9000 1.3420 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 121.2000 1.3370 IC C5 N1 *C6 N6 1.4090 117.6000 -180.0000 119.0000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 PATC FIRS NONE LAST NONE RESI CYT -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.16000 ATOM C6 CN3 0.16000 ATOM C2 CN1 0.53000 @@ -908,56 +908,56 @@ ATOM C4 CN2 0.62000 ATOM N4 NN1 0.00000 ATOM C5 CN3 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 N4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 -IC C1' C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.7900 1.3990 +IC C1* C2 *N1 C6 1.4896 117.7900 -180.0000 120.6000 1.3640 IC C2 N1 C6 C5 1.3990 120.6000 0.0000 121.0000 1.3370 IC C6 N1 C2 N3 1.3640 120.6000 0.0000 118.9000 1.3560 IC N1 N3 *C2 O2 1.3990 118.9000 180.0000 121.9000 1.2370 IC N1 C2 N3 C4 1.3990 118.9000 0.0000 120.0000 1.3340 IC C5 N3 *C4 N4 1.4260 121.8000 180.0000 118.9000 1.3370 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI DEOT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6C 0.00000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' C3' C3' O3' C3' C4' -BOND C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4556 110.3100 -14.3200 105.7800 1.5315 -IC O4' C1' C2' C3' 1.4200 105.7800 32.5500 102.7100 1.5248 -IC C1' C2' C3' C4' 1.5315 102.7100 -36.7400 101.1900 1.5432 -IC C2' C3' C4' O4' 1.5248 101.1900 29.1200 105.8800 1.4556 -IC C3' C4' O4' C1' 1.5432 105.8800 -9.5600 110.3100 1.4200 -IC N1 C1' C2' C3' 1.4659 114.3800 150.0800 102.7100 1.5248 -IC C5' C4' O4' C1' 1.5227 107.9000 116.9600 110.3100 1.4200 -IC O3' C3' C4' O4' 1.4238 112.6800 -88.9700 105.8800 1.4556 +ATOM C2* CN6C 0.00000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* C3* C3* O3* C3* C4* +BOND C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4556 110.3100 -14.3200 105.7800 1.5315 +IC O4* C1* C2* C3* 1.4200 105.7800 32.5500 102.7100 1.5248 +IC C1* C2* C3* C4* 1.5315 102.7100 -36.7400 101.1900 1.5432 +IC C2* C3* C4* O4* 1.5248 101.1900 29.1200 105.8800 1.4556 +IC C3* C4* O4* C1* 1.5432 105.8800 -9.5600 110.3100 1.4200 +IC N1 C1* C2* C3* 1.4659 114.3800 150.0800 102.7100 1.5248 +IC C5* C4* O4* C1* 1.5227 107.9000 116.9600 110.3100 1.4200 +IC O3* C3* C4* O4* 1.4238 112.6800 -88.9700 105.8800 1.4556 PATC FIRS NONE LAST NONE RESI DMPA -1.00000 @@ -973,7 +973,7 @@ IC O4 P1 O2 C2 1.4722 0.0000 0.0000 117.7900 1.4357 IC O1 P1 O2 C2 1.6343 0.0000 73.8000 117.7900 1.4357 IC O2 P1 O1 C1 1.6344 0.0000 73.7000 117.7900 1.4356 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI DUM 0.00000 ATOM DUM DUM 0.00000 @@ -983,11 +983,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N9 NN2 -0.14000 ATOM C4 CN5 0.14000 ATOM N3 NN3A -0.66000 @@ -999,30 +999,30 @@ ATOM C5 CN5 -0.08000 ATOM N7 NN4 -0.69000 ATOM C8 CN4 0.69000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 BOND C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N1 C6 -BOND C6 O6 C6 C5 C5 N7 N7 C8 C2' C3' C3' O3' -BOND O3' +P C2' O2' +BOND C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* +BOND O3* +P C2* O2* IMPR N2 N3 N1 C2 O6 N1 C5 C6 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N9 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 -IC C1' C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N9 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N9 C4 1.5251 113.7100 -96.0000 125.5900 1.3783 +IC C1* C4 *N9 C8 1.4896 125.5900 -179.9900 106.0000 1.3740 IC C4 N9 C8 N7 1.3770 106.0000 0.0000 113.5000 1.3040 IC C8 N9 C4 C5 1.3740 106.0000 0.0000 105.6000 1.3770 IC N9 C5 *C4 N3 1.3770 105.6000 180.0000 128.4000 1.3550 @@ -1031,8 +1031,8 @@ IC N1 N3 *C2 N2 1.3750 124.0000 180.0000 119.7000 1.3410 IC N3 C2 N1 C6 1.3270 124.0000 0.0000 124.9000 1.3930 IC C5 N1 *C6 O6 1.4150 111.7000 180.0000 120.0000 1.2390 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI MP_0 0.00000 ATOM C1 CN9 0.10000 @@ -1046,7 +1046,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_1 -1.00000 ATOM C1 CN9 0.10000 @@ -1060,7 +1060,7 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI MP_2 -2.00000 ATOM P1 P 1.10000 @@ -1074,12 +1074,12 @@ IC O4 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O2 P1 O1 C1 0.0000 0.0000 0.0000 0.0000 0.0000 IC O3 P1 O4 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATC FIRS NTER LAST CTER +PATC FIRS NONE LAST NONE RESI NAD -1.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1090,28 +1090,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.07000 ATOM NC6 CN3B 0.35000 ATOM NC5 CN3 0.06000 @@ -1122,29 +1122,29 @@ ATOM NO7 ON1 -0.40000 ATOM NN7 NN1 -0.12000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.4863 65.2800 -169.0000 98.5900 1.5977 -IC AC5' AO5' AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 +IC AP O3 NP NO5* 1.4863 65.2800 -169.0000 98.5900 1.5977 +IC AC5* AO5* AP O3 1.4232 127.3100 -165.1000 103.2700 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.3100 73.3300 111.4800 1.4836 IC AP O3 NP NO1 1.4863 65.2800 78.5100 108.9700 1.4756 IC AP O3 NP NO2 1.4863 65.2800 -54.2900 112.8800 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.3100 121.2900 111.6300 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.3100 121.2900 127.3100 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.6300 -58.2000 111.5800 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.5800 128.4200 114.1900 1.4337 -IC AO4' AC3' *AC4 AC5' 1.8868 112.9500 -118.1000 111.5800 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.2200 -117.7200 114.1900 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.2200 -12.9300 117.8200 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.8200 135.5600 115.0100 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.3100 121.2900 111.6300 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.3100 121.2900 127.3100 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.6300 -58.2000 111.5800 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.5800 128.4200 114.1900 1.4337 +IC AO4* AC3* *AC4 AC5* 1.8868 112.9500 -118.1000 111.5800 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.2200 -117.7200 114.1900 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.2200 -12.9300 117.8200 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.8200 135.5600 115.0100 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.4400 -90.7200 125.9600 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.9600 -176.5200 105.3400 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.3400 -0.0700 114.0100 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.3400 0.1100 105.0600 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.2100 -179.9200 130.7800 1.4146 @@ -1153,19 +1153,19 @@ IC AN9 AC5 *AC4 AN3 1.4013 105.0600 -179.6700 126.1400 1.3648 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 IC AC5 AN1 *AC6 AN6 1.4146 117.8500 179.8900 119.6900 1.3419 -IC AC1' AC3' *AC2 AO2' 1.5415 117.8200 -145.0600 114.1300 1.4294 -IC NC5' NO5' NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 -IC NP NO5' NC5' NC4' 1.5977 128.4000 0.0000 110.1000 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.1000 0.0000 108.5000 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.5000 0.0000 111.0000 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.0000 0.0000 105.5000 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.5000 0.0000 105.0000 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.0000 0.0000 117.8600 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.1000 180.0000 105.0000 1.4100 -IC NC3' NC2' NC1' NN1 1.5160 105.5000 0.0000 113.7000 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.1000 180.0000 105.5000 1.5270 -IC NC2' NC1' NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.8200 -145.0600 114.1300 1.4294 +IC NC5* NO5* NP NO2 1.4451 128.4000 -49.7200 108.8300 1.4636 +IC NP NO5* NC5* NC4* 1.5977 128.4000 0.0000 110.1000 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.1000 0.0000 108.5000 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.5000 0.0000 111.0000 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.0000 0.0000 105.5000 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.5000 0.0000 105.0000 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.0000 0.0000 117.8600 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.1000 180.0000 105.0000 1.4100 +IC NC3* NC2* NC1* NN1 1.5160 105.5000 0.0000 113.7000 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.1000 180.0000 105.5000 1.5270 +IC NC2* NC1* NN1 NC2 1.5270 113.7000 0.0000 121.7000 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.7000 0.0000 122.0000 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.0000 0.0000 118.0000 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.0000 0.0000 118.0000 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.0000 0.0000 118.0000 1.3500 @@ -1177,9 +1177,9 @@ PATC FIRS NONE LAST NONE RESI NADH -2.00000 -ATOM AC4' CN6 0.20000 -ATOM AO4' ON6 -0.40000 -ATOM AC1' CN6B 0.20000 +ATOM AC4* CN6 0.20000 +ATOM AO4* ON6 -0.40000 +ATOM AC1* CN6B 0.20000 ATOM AC5 CN5 0.23000 ATOM AN7 NN4 -0.63000 ATOM AC8 CN4 0.56000 @@ -1190,28 +1190,28 @@ ATOM AC4 CN5 0.31000 ATOM AC6 CN2 0.43000 ATOM AN6 NN1 0.00000 -ATOM AC2' CN6 0.23000 -ATOM AO2' ON5 -0.23000 -ATOM AC3' CN6 0.23000 -ATOM AO3' ON5 -0.23000 -ATOM AC5' CN8 0.10000 +ATOM AC2* CN6 0.23000 +ATOM AO2* ON5 -0.23000 +ATOM AC3* CN6 0.23000 +ATOM AO3* ON5 -0.23000 +ATOM AC5* CN8 0.10000 ATOM AP P 1.50000 ATOM AO1 ON3 -0.82000 ATOM AO2 ON3 -0.82000 -ATOM AO5' ON2 -0.62000 +ATOM AO5* ON2 -0.62000 ATOM O3 ON2 -0.68000 ATOM NP P 1.50000 ATOM NO1 ON3 -0.82000 ATOM NO2 ON3 -0.82000 -ATOM NO5' ON2 -0.62000 -ATOM NC5' CN9 0.10000 -ATOM NC2' CN6 0.23000 -ATOM NO2' ON5 -0.23000 -ATOM NC3' CN6 0.23000 -ATOM NO3' ON5 -0.23000 -ATOM NC1' CN6B 0.20000 -ATOM NC4' CN6 0.20000 -ATOM NO4' ON6 -0.40000 +ATOM NO5* ON2 -0.62000 +ATOM NC5* CN9 0.10000 +ATOM NC2* CN6 0.23000 +ATOM NO2* ON5 -0.23000 +ATOM NC3* CN6 0.23000 +ATOM NO3* ON5 -0.23000 +ATOM NC1* CN6B 0.20000 +ATOM NC4* CN6 0.20000 +ATOM NO4* ON6 -0.40000 ATOM NN1 NN2 -0.27000 ATOM NC6 CN3C 0.11000 ATOM NC5 CN3 -0.04000 @@ -1222,29 +1222,29 @@ ATOM NO7 ON1 -0.51000 ATOM NN7 NN1 -0.14000 BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 AC6 AN6 -BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1' -BOND AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC2' AO2' -BOND AC3' AO3' AC4' AC5' AC5' AO5' AO5' AP AP AO1 AP AO2 -BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' -BOND NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC2' NO2' NC3' NO3' NC1' NN1 NN1 NC2 NC2 NC3 NC3 NC4 +BOND AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 AN9 AC4 AN9 AC1* +BOND AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* AO4* AC1* AC2* AO2* +BOND AC3* AO3* AC4* AC5* AC5* AO5* AO5* AP AP AO1 AP AO2 +BOND AP O3 O3 NP NP NO1 NP NO2 NP NO5* NO5* NC5* +BOND NC5* NC4* NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC2* NO2* NC3* NO3* NC1* NN1 NN1 NC2 NC2 NC3 NC3 NC4 BOND NC4 NC5 NC5 NC6 NC6 NN1 NC3 NC7 NC7 NO7 NC7 NN7 IMPR AN6 AN1 AC5 AC6 NC7 NN7 NC3 NO7 NC7 NC3 NN7 NO7 -IC AP O3 NP NO5' 1.5477 110.1100 175.4700 98.5900 1.5945 -IC AC5' AO5' AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 +IC AP O3 NP NO5* 1.5477 110.1100 175.4700 98.5900 1.5945 +IC AC5* AO5* AP O3 1.4379 124.2300 -120.6900 96.2900 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.2300 -4.2000 104.2500 1.4838 IC AP O3 NP NO1 1.5477 110.1100 63.1400 114.1400 1.4739 IC AP O3 NP NO2 1.5477 110.1100 -73.9600 111.0800 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.2300 104.1700 111.4500 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.0600 122.5900 124.2300 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.4500 -54.0200 111.6400 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.6400 117.9100 108.2300 1.4176 -IC AO4' AC3' *AC4 AC5' 3.7210 30.6800 12.4400 22.4600 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.2200 -123.0000 108.2300 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.2200 -27.9300 98.0100 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.0100 168.0300 114.2500 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.2300 104.1700 111.4500 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.0600 122.5900 124.2300 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.4500 -54.0200 111.6400 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.6400 117.9100 108.2300 1.4176 +IC AO4* AC3* *AC4 AC5* 3.7210 30.6800 12.4400 22.4600 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.2200 -123.0000 108.2300 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.2200 -27.9300 98.0100 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.0100 168.0300 114.2500 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.8500 -160.0500 123.8700 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.8700 160.6200 105.3000 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.3000 2.7300 114.7200 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.3000 -0.8500 105.3300 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.8900 -175.7300 131.4300 1.4163 @@ -1253,19 +1253,19 @@ IC AN9 AC5 *AC4 AN3 1.3958 105.3300 -177.7600 126.5600 1.3567 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 IC AC5 AN1 *AC6 AN6 1.4163 117.3500 178.9100 119.8200 1.3439 -IC AC1' AC3' *AC2 AO2' 4.3577 16.7300 79.1600 23.4900 5.5426 -IC NC5' NO5' NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 -IC NP NO5' NC5' NC4' 1.5945 125.3100 -133.0600 113.6100 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.6100 37.0100 114.9200 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.9200 71.4900 99.0600 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.0600 54.7600 97.0800 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.0800 -39.1200 103.1400 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.1400 9.4700 109.0900 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.0200 -166.3900 103.1400 1.4628 -IC NC3' NC2' NC1' NN1 1.5369 97.0800 88.6400 116.5800 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.7600 -172.5200 97.0800 1.5500 -IC NC2' NC1' NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.7300 79.1600 23.4900 5.5426 +IC NC5* NO5* NP NO2 1.4351 125.3100 34.3100 105.6900 1.4835 +IC NP NO5* NC5* NC4* 1.5945 125.3100 -133.0600 113.6100 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.6100 37.0100 114.9200 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.9200 71.4900 99.0600 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.0600 54.7600 97.0800 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.0800 -39.1200 103.1400 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.1400 9.4700 109.0900 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.0200 -166.3900 103.1400 1.4628 +IC NC3* NC2* NC1* NN1 1.5369 97.0800 88.6400 116.5800 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.7600 -172.5200 97.0800 1.5500 +IC NC2* NC1* NN1 NC2 1.5500 116.5800 -19.6500 116.3400 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.3400 134.6600 130.5700 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.5700 5.8200 111.7400 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.7400 -1.0500 119.2600 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.2600 -1.2600 113.6900 1.3745 @@ -1349,26 +1349,26 @@ PATC FIRS NONE LAST NONE RESI RIBT 0.00000 -ATOM C5' CN9 0.00000 +ATOM C5* CN9 0.00000 ATOM N1 NN5 0.00000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.23000 -ATOM O3' ON5 -0.23000 -ATOM C1' CN6B 0.20000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -BOND C1' O4' C1' N1 C1' C2' C2' O2' C2' C3' C3' O3' -BOND C3' C4' C4' O4' C4' C5' -IC C4' O4' C1' C2' 1.4525 109.8400 0.0100 106.8500 1.5501 -IC O4' C1' C2' C3' 1.4284 106.8500 23.5900 102.3700 1.5478 -IC C1' C2' C3' C4' 1.5501 102.3700 -36.2600 100.5400 1.5386 -IC C2' C3' C4' O4' 1.5478 100.5400 37.4200 105.0400 1.4525 -IC C3' C4' O4' C1' 1.5386 105.0400 -24.0500 109.8400 1.4284 -IC N1 C1' C2' C3' 1.4718 115.0300 142.0100 102.3700 1.5478 -IC C5' C4' O4' C1' 1.5235 108.2600 102.9200 109.8400 1.4284 -IC O2' C2' C3' C4' 1.4293 111.8400 -157.0900 100.5400 1.5386 -IC O3' C3' C4' O4' 1.4352 111.9800 -83.0200 105.0400 1.4525 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.23000 +ATOM O3* ON5 -0.23000 +ATOM C1* CN6B 0.20000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +BOND C1* O4* C1* N1 C1* C2* C2* O2* C2* C3* C3* O3* +BOND C3* C4* C4* O4* C4* C5* +IC C4* O4* C1* C2* 1.4525 109.8400 0.0100 106.8500 1.5501 +IC O4* C1* C2* C3* 1.4284 106.8500 23.5900 102.3700 1.5478 +IC C1* C2* C3* C4* 1.5501 102.3700 -36.2600 100.5400 1.5386 +IC C2* C3* C4* O4* 1.5478 100.5400 37.4200 105.0400 1.4525 +IC C3* C4* O4* C1* 1.5386 105.0400 -24.0500 109.8400 1.4284 +IC N1 C1* C2* C3* 1.4718 115.0300 142.0100 102.3700 1.5478 +IC C5* C4* O4* C1* 1.5235 108.2600 102.9200 109.8400 1.4284 +IC O2* C2* C3* C4* 1.4293 111.8400 -157.0900 100.5400 1.5386 +IC O3* C3* C4* O4* 1.4352 111.9800 -83.0200 105.0400 1.4525 PATC FIRS NONE LAST NONE RESI SOD 1.00000 @@ -1379,11 +1379,11 @@ ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1393,47 +1393,47 @@ ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.15000 ATOM C5M CN9 0.10000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C5M -BOND C5 C6 C2' C3' C3' O3' O3' +P C2' O2' +BOND C5 C6 C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 C5M C4 C6 C5 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -179.9600 122.0800 1.3704 IC C2 N1 C6 C5 1.3746 122.0800 -0.0200 121.2300 1.3432 IC C6 N1 C2 N3 1.3704 122.0800 0.0600 115.3800 1.3813 IC N1 N3 *C2 O2 1.3746 115.3800 -179.9500 121.7000 1.2191 IC N1 C2 N3 C4 1.3746 115.3800 -0.0700 126.4600 1.3795 IC C5 N3 *C4 O4 1.4439 114.0700 179.9800 120.5900 1.2327 IC C4 C6 *C5 C5M 1.4439 120.7800 -179.9400 121.6300 1.5000 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE RESI URA -1.00000 ATOM P P 1.50000 ATOM O1P ON3 -0.80000 ATOM O2P ON3 -0.80000 -ATOM O5' ON2 -0.55000 -ATOM C5' CN8 0.10000 -ATOM C4' CN6 0.20000 -ATOM O4' ON6 -0.40000 -ATOM C1' CN6B 0.20000 +ATOM O5* ON2 -0.55000 +ATOM C5* CN8 0.10000 +ATOM C4* CN6 0.20000 +ATOM O4* ON6 -0.40000 +ATOM C1* CN6B 0.20000 ATOM N1 NN2 -0.30000 ATOM C6 CN3 0.30000 ATOM C2 CN1 0.57000 @@ -1442,36 +1442,36 @@ ATOM C4 CN1 0.54000 ATOM O4 ON1 -0.49000 ATOM C5 CN3 -0.05000 -ATOM C2' CN6 0.23000 -ATOM O2' ON5 -0.23000 -ATOM C3' CN6 0.10000 -ATOM O3' ON2 -0.55000 -BOND P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' -BOND C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 +ATOM C2* CN6 0.23000 +ATOM O2* ON5 -0.23000 +ATOM C3* CN6 0.10000 +ATOM O3* ON2 -0.55000 +BOND P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* +BOND C4* C3* O4* C1* C1* N1 C1* C2* N1 C2 N1 C6 BOND C2 O2 C2 N3 N3 C4 C4 O4 C4 C5 C5 C6 -BOND C2' C3' C3' O3' O3' +P C2' O2' +BOND C2* C3* C3* O3* O3* +P C2* O2* IMPR O2 N1 N3 C2 O4 N3 C5 C4 -IC -O3' P O5' C5' 1.6001 101.4500 -39.2500 119.0000 1.4401 -IC -O3' O5' *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 -IC -O3' O5' *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 -IC P O5' C5' C4' 1.5996 119.0000 -151.3900 110.0400 1.5160 -IC O5' C5' C4' C3' 1.4401 108.8300 -179.8500 116.1000 1.5284 -IC C5' C4' C3' O3' 1.5160 116.1000 76.7000 115.1200 1.4212 -IC C4' C3' O3' +P 1.5284 111.9200 159.1300 119.0500 1.6001 -IC C3' O3' +P +O5' 1.4212 119.0500 -98.8600 101.4500 1.5996 -IC O4' C3' *C4' C5' 1.4572 104.0600 -120.0400 116.1000 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.1600 -124.0800 115.1200 1.4212 -IC C4' C3' C2' C1' 1.5284 100.1600 39.5800 102.0400 1.5251 -IC C3' C2' C1' N1 1.5284 101.9700 144.3900 113.7100 1.4896 -IC O4' C1' N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 -IC C1' C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 +IC -O3* P O5* C5* 1.6001 101.4500 -39.2500 119.0000 1.4401 +IC -O3* O5* *P O1P 1.6001 101.4500 -115.8200 109.7400 1.4802 +IC -O3* O5* *P O2P 1.6001 101.4500 115.9000 109.8000 1.4801 +IC P O5* C5* C4* 1.5996 119.0000 -151.3900 110.0400 1.5160 +IC O5* C5* C4* C3* 1.4401 108.8300 -179.8500 116.1000 1.5284 +IC C5* C4* C3* O3* 1.5160 116.1000 76.7000 115.1200 1.4212 +IC C4* C3* O3* +P 1.5284 111.9200 159.1300 119.0500 1.6001 +IC C3* O3* +P +O5* 1.4212 119.0500 -98.8600 101.4500 1.5996 +IC O4* C3* *C4* C5* 1.4572 104.0600 -120.0400 116.1000 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.1600 -124.0800 115.1200 1.4212 +IC C4* C3* C2* C1* 1.5284 100.1600 39.5800 102.0400 1.5251 +IC C3* C2* C1* N1 1.5284 101.9700 144.3900 113.7100 1.4896 +IC O4* C1* N1 C2 1.5251 113.7100 -96.0000 117.0600 1.3746 +IC C1* C2 *N1 C6 1.4896 117.0600 -180.0000 121.3000 1.3790 IC C2 N1 C6 C5 1.3790 121.3000 0.0000 122.8000 1.3380 IC C6 N1 C2 N3 1.3800 121.3000 0.0000 114.8000 1.3730 IC N1 N3 *C2 O2 1.3790 114.8000 -180.0000 122.0000 1.2180 IC N1 C2 N3 C4 1.3790 114.8000 0.0000 127.0000 1.3830 IC C5 N3 *C4 O4 1.4400 114.7000 180.0000 119.8000 1.2270 -IC C1' C3' *C2' O2' 1.5284 102.0400 -114.6700 110.8100 1.4212 -PATC FIRS NTER LAST CTER +IC C1* C3* *C2* O2* 1.5284 102.0400 -114.6700 110.8100 1.4212 +PATC FIRS NONE LAST NONE PRES NTER 1.00000 ATOM N NH3 0.76667 @@ -1686,12 +1686,12 @@ IC O2 OH *P1 O4 0.0000 0.0000 115.9000 0.0000 0.0000 PRES DEO1 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES DEO2 0.00000 -ATOM C2' CN6C 0.00000 -DELE ATOM O2' +ATOM C2* CN6C 0.00000 +DELE ATOM O2* PRES PYRC 0.00000 ATOM N1 NN2 -0.13037 @@ -1699,22 +1699,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PYRU 0.00000 ATOM N1 NN2 -0.21702 @@ -1722,22 +1722,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURG 0.00000 ATOM N9 NN2 -0.14000 @@ -1745,22 +1745,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES PURA 0.00000 ATOM C5 CN5 0.25957 @@ -1770,120 +1770,120 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5TER 0.00000 -ATOM O5' ON5 -0.08214 -ATOM C5' CN8 0.08214 +ATOM O5* ON5 -0.08214 +ATOM C5* CN8 0.08214 DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5MET 0.00000 -ATOM C5' CN9 0.00000 -DELE ATOM O5' +ATOM C5* CN9 0.00000 +DELE ATOM O5* DELE ATOM P DELE ATOM O1P DELE ATOM O2P PRES 5PHO -1.00000 -ATOM C5' CN8 -0.07656 +ATOM C5* CN8 -0.07656 ATOM P P 1.56459 ATOM O1P ON3 -0.78469 ATOM O2P ON3 -0.78469 -ATOM O5' ON2 -0.59330 +ATOM O5* ON2 -0.59330 ATOM O5T ON4 -0.32536 BOND O5T P -IC C5' O5' P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O5T O5' *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O5T O5' *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 +IC C5* O5* P O5T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O5T O5* *P O1P 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O5T O5* *P O2P 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 3TER 0.00000 -ATOM C3' CN6 0.17405 -ATOM O3' ON5 -0.17405 +ATOM C3* CN6 0.17405 +ATOM O3* ON5 -0.17405 PRES 3PHO -1.00000 -ATOM C3' CN6 0.01022 +ATOM C3* CN6 0.01022 ATOM P3 P 1.53285 ATOM O1P3 ON3 -0.80204 ATOM O2P3 ON3 -0.80204 -ATOM O3' ON2 -0.60642 +ATOM O3* ON2 -0.60642 ATOM O3T ON4 -0.33255 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T -IC C3' O3' P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 -IC O3T O3' *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 -IC O3T O3' *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T +IC C3* O3* P3 O3T 0.0000 0.0000 -39.5200 0.0000 0.0000 +IC O3T O3* *P3 O1P3 0.0000 0.0000 -115.8200 0.0000 0.0000 +IC O3T O3* *P3 O2P3 0.0000 0.0000 115.9000 0.0000 0.0000 PRES 25P1 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 25P2 -1.00000 -ATOM 1C3' CN6 -0.16188 -ATOM 1C2' CN6 0.01101 -ATOM 1O2' ON2 -0.49463 +ATOM 1C3* CN6 -0.16188 +ATOM 1C2* CN6 0.01101 +ATOM 1O2* ON2 -0.49463 ATOM 2P P 1.65101 ATOM 2O1P ON3 -0.71946 ATOM 2O2P ON3 -0.71946 -ATOM 2O5' ON2 -0.49463 -ATOM 2C5' CN8 -0.07195 -DELE ATOM 1O3' -DELE ATOM 1H2' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1O2' 1C2' 1C3' 1C2' 1O2' 2P 1O2' 2P 2O1P 1O2' 2P 2O2P -ANGL 1O2' 2P 2O5' -DIHE 1C3' 1C2' 1O2' 2P 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P -DIHE 1C2' 1O2' 2P 2O5' 1O2' 2P 2O5' 2C5' +ATOM 2O5* ON2 -0.49463 +ATOM 2C5* CN8 -0.07195 +DELE ATOM 1O3* +DELE ATOM 1H2* +BOND 1C2* 1O2* 1O2* 2P +ANGL 1O2* 1C2* 1C3* 1C2* 1O2* 2P 1O2* 2P 2O1P 1O2* 2P 2O2P +ANGL 1O2* 2P 2O5* +DIHE 1C3* 1C2* 1O2* 2P 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P +DIHE 1C2* 1O2* 2P 2O5* 1O2* 2P 2O5* 2C5* PRES 9MG 0.00000 ATOM C9 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 9EG 0.00000 ATOM C9 CN8 0.00000 @@ -1891,22 +1891,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* BOND C9 C9B PRES 9MA 0.00000 @@ -1914,44 +1914,44 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 1MC 0.00000 ATOM C1 CN9 0.00000 DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5MC1 0.00000 ATOM N1 NN2 -0.13838 @@ -1961,22 +1961,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 BOND C5 C5M @@ -1999,26 +1999,26 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* PRES 5DP -3.00000 -ATOM C5' CN8 -0.07828 -ATOM O5' ON2 -0.60668 +ATOM C5* CN8 -0.07828 +ATOM O5* ON2 -0.60668 ATOM P P 1.53222 ATOM O1P ON3 -0.80239 ATOM O2P ON3 -0.80239 @@ -2028,8 +2028,8 @@ ATOM O22 ON3 -0.88067 ATOM O23 ON3 -0.88067 BOND P O13 O13 P2 P2 O21 P2 O22 P2 O23 -IC C5' O5' P O13 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O5' P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5* O5* P O13 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O5* P O13 P2 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O21 0.0000 0.0000 180.0000 0.0000 0.0000 IC P O13 P2 O22 0.0000 0.0000 60.0000 0.0000 0.0000 IC P O13 P2 O23 0.0000 0.0000 -60.0000 0.0000 0.0000 Index: modlib/top.lib =================================================================== --- modlib/top.lib (revision 5081) +++ modlib/top.lib (working copy) @@ -169,8 +169,8 @@ MASS 75 CN4 12.011000 ! Nucleic acid purine C8 and ADE C2 MASS 76 CN5 12.011000 ! Nucleic acid purine C4 and C5 MASS 77 CN6 12.011000 ! Nucleic acid sp3 ribose ring carbon -MASS 78 CN6B 12.011000 ! Nucleic acid sp3 ribose ring carbon, C1' -MASS 79 CN6C 12.011000 ! Nucleic acid sp3 deoxyribose ring carbon, C2' +MASS 78 CN6B 12.011000 ! Nucleic acid sp3 ribose ring carbon, C1* +MASS 79 CN6C 12.011000 ! Nucleic acid sp3 deoxyribose ring carbon, C2* MASS 80 CN7 12.011000 ! Nucleic acid carbon (equivalent to protein CT1) MASS 81 CN8 12.011000 ! Nucleic acid carbon (equivalent to protein CT2) MASS 82 CN9 12.011000 ! Nucleic acid carbon (equivalent to protein CT3) @@ -1485,6 +1485,8 @@ IC 1HG2 CB *CG2 2HG2 1.1108 110.7100 120.0800 110.5600 1.1115 IC 1HG2 CB *CG2 3HG2 1.1108 110.7100 -119.5500 111.2300 1.1098 +DEFA FIRS NONE LAST NONE + RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral GROUP ATOM O OT -0.834 @@ -2792,29 +2794,29 @@ ATOM P P 1.50 ! O6 ATOM O1P ON3 -0.80 ! || ATOM O2P ON3 -0.80 ! C6 -ATOM O5' ON2 -0.55 ! / \ +ATOM O5* ON2 -0.55 ! / \ ! H1-N1 C5--N7\\ -ATOM C5' CN8 -0.08 ! | || C8-H8 -ATOM H5' HN7 0.09 ! C2 C4--N9/ -ATOM H5'' HN7 0.09 ! / \\ / \ -GROUP ! H21-N2 N3 \ -ATOM C4' CN6 0.11 ! | \ -ATOM H4' HN6 0.09 ! H22 \ -ATOM O4' ON6 -0.40 ! \ -ATOM C1' CN6B 0.11 ! O1P H5' H4' O4' \ -ATOM H1' HN6 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' +ATOM C5* CN8 -0.08 ! | || C8-H8 +ATOM 1H5* HN7 0.09 ! C2 C4--N9/ +ATOM 2H5* HN7 0.09 ! / \\ / \ +GROUP ! 1H2-N2 N3 \ +ATOM C4* CN6 0.11 ! | \ +ATOM H4* HN6 0.09 ! 2H2 \ +ATOM O4* ON6 -0.40 ! \ +ATOM C1* CN6B 0.11 ! O1P 1H5* H4* O4* \ +ATOM H1* HN6 0.09 ! | | \ / \ \ +GROUP ! -P-O5*-C5*---C4* C1* ATOM N9 NN2 -0.14 ! | | \ / \ -ATOM C4 CN5 0.14 ! O2P H5'' C3'--C2' H1' +ATOM C4 CN5 0.14 ! O2P 2H5* C3*--C2* H1* GROUP ! / \ / \ -ATOM N3 NN3A -0.66 ! O3' H3' O2' H2'' +ATOM N3 NN3A -0.66 ! O3* H3* O2* H2* ATOM C2 CN2 0.76 ! | | -ATOM N1 NN2G -0.38 ! H2' +ATOM N1 NN2G -0.38 ! 2HO* ATOM H1 HN2 0.28 ! GROUP ATOM N2 NN1 -0.64 -ATOM H21 HN1 0.31 -ATOM H22 HN1 0.33 +ATOM 1H2 HN1 0.31 +ATOM 2H2 HN1 0.33 GROUP ATOM C6 CN1 0.55 ATOM O6 ON1 -0.47 @@ -2824,160 +2826,160 @@ ATOM C8 CN4 0.41 ATOM H8 HN3 0.28 GROUP -ATOM C2' CN6 0.14 -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM C2* CN6 0.14 +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 -ATOM O3' ON2 -0.55 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 -BOND C5 N7 N7 C8 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 +ATOM O3* ON2 -0.55 +BOND P O1P P O2P P O5* +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 +BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 1H2 +BOND N2 2H2 N1 H1 N1 C6 C6 O6 C6 C5 +BOND C5 N7 N7 C8 C2* C3* C3* O3* O3* +P +BOND C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 ! repeat dihedrals for phosphate multiple periodicities ! for CHARMM21 and previous versions -!DIHE -O3' P O5' C5' C3' O3' +P +O5' +!DIHE -O3* P O5* C5* C3* O3* +P +O5* ! Sugar Gauche Term -!DIHE C1' C2' C3' O3' +!DIHE C1* C2* C3* O3* IMPH N2 N3 N1 C2 H1 C2 C6 N1 O6 N1 C5 C6 -IMPH H8 N7 N9 C8 H22 H21 C2 N2 -DONO H21 N2 -DONO H22 N2 +IMPH H8 N7 N9 C8 2H2 1H2 C2 N2 +DONO 1H2 N2 +DONO 2H2 N2 DONO H1 N1 -DONO H2' O2' +DONO 2HO* O2* ACCE O6 C6 ACCE N3 ACCE N7 ACCE O1P P ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N9 C4 1.5251 113.71 -96.0 125.59 1.3783 -BILD C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* +BILD -O3* P O5* C5* 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3* O5* *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3* O5* *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +BILD C4* C3* O3* +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3* O3* +P +O5* 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +BILD C3* C2* C1* N9 1.5284 101.97 144.39 113.71 1.4896 +BILD O4* C1* N9 C4 1.5251 113.71 -96.0 125.59 1.3783 +BILD C1* C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 BILD C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 BILD C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 BILD N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 BILD C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 BILD C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 BILD N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -BILD N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -BILD H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +BILD N3 C2 N2 1H2 1.327 119.7 180.0 127.0 1.01 +BILD 1H2 C2 *N2 2H2 1.01 127.0 -180.0 116.5 1.01 BILD N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 BILD C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 BILD C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +BILD C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +BILD 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +BILD O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +BILD C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +BILD C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 RESI ADE -1.00 ! -ATOM P P 1.50 ! H61 H62 +ATOM P P 1.50 ! 1H6 2H6 ATOM O1P ON3 -0.80 ! \ / ATOM O2P ON3 -0.80 ! N6 -ATOM O5' ON2 -0.55 ! | +ATOM O5* ON2 -0.55 ! | ! C6 -ATOM C5' CN8 -0.08 ! // \ -ATOM H5' HN7 0.09 ! N1 C5--N7\\ -ATOM H5'' HN7 0.09 ! | || C8-H8 +ATOM C5* CN8 -0.08 ! // \ +ATOM 1H5* HN7 0.09 ! N1 C5--N7\\ +ATOM 2H5* HN7 0.09 ! | || C8-H8 GROUP ! C2 C4--N9/ -ATOM C4' CN6 0.11 ! / \\ / \ -ATOM H4' HN6 0.09 ! H2 N3 \ -ATOM O4' ON6 -0.40 ! \ -ATOM C1' CN6B 0.11 ! \ -ATOM H1' HN6 0.09 ! \ -GROUP ! O1P H5' H4' O4' \ +ATOM C4* CN6 0.11 ! / \\ / \ +ATOM H4* HN6 0.09 ! H2 N3 \ +ATOM O4* ON6 -0.40 ! \ +ATOM C1* CN6B 0.11 ! \ +ATOM H1* HN6 0.09 ! \ +GROUP ! O1P 1H5* H4* O4* \ ATOM C5 CN5 0.23 ! | | \ / \ \ -ATOM N7 NN4 -0.63 ! -P-O5'-C5'---C4' C1' +ATOM N7 NN4 -0.63 ! -P-O5*-C5*---C4* C1* ATOM C8 CN4 0.38 ! | | \ / \ -ATOM H8 HN3 0.18 ! O2P H5'' C3'--C2' H1' +ATOM H8 HN3 0.18 ! O2P 2H5* C3*--C2* H1* ATOM N9 NN2 -0.16 ! / \ / \ -GROUP ! O3' H3' O2' H2'' +GROUP ! O3* H3* O2* H2* ATOM N1 NN3A -0.74 ! | | -ATOM C2 CN4 0.53 ! H2' +ATOM C2 CN4 0.53 ! 2HO* ATOM H2 HN3 0.16 ! ATOM N3 NN3A -0.69 ATOM C4 CN5 0.31 ATOM C6 CN2 0.43 GROUP ATOM N6 NN1 -0.80 -ATOM H61 HN1 0.40 -ATOM H62 HN1 0.40 +ATOM 1H6 HN1 0.40 +ATOM 2H6 HN1 0.40 GROUP -ATOM C2' CN6 0.14 -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM C2* CN6 0.14 +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 -ATOM O3' ON2 -0.55 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 +ATOM O3* ON2 -0.55 +BOND P O1P P O2P P O5* +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' +P -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 +BOND C2* C3* C2* O2* O2* 2HO* C3* O3* O3* +P +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 C2 H2 ! repeat dihedrals for phosphate multiple periodicities ! for CHARMM21 and previous versions -!DIHE -O3' P O5' C5' C3' O3' +P +O5' +!DIHE -O3* P O5* C5* C3* O3* +P +O5* ! Sugar Gauche Term -!DIHE C1' C2' C3' O3' -IMPH H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +!DIHE C1* C2* C3* O3* +IMPH 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPH H8 N7 N9 C8 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' +DONO 1H6 N6 +DONO 2H6 N6 +DONO 2HO* O2* ACCE N3 ACCE N7 ACCE N1 ACCE O1P P ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 -BILD C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* +BILD -O3* P O5* C5* 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3* O5* *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3* O5* *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +BILD C4* C3* O3* +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3* O3* +P +O5* 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +BILD C3* C2* C1* N9 1.5284 101.97 144.39 113.71 1.4896 +BILD O4* C1* N9 C4 1.5251 113.71 -96.00 125.97 1.3703 +BILD C1* C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 BILD C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 BILD C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 BILD C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 @@ -2985,143 +2987,143 @@ BILD C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 BILD N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 BILD C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -BILD N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -BILD H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +BILD N1 C6 N6 1H6 1.337 121.2 0.0 119.0 1.01 +BILD 1H6 C6 *N6 2H6 1.01 119.0 180.0 119.00 1.01 BILD C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -BILD N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -BILD H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +BILD N1 C6 N6 1H6 1.337 119.0 0.0 119.0 1.01 +BILD 1H6 C6 *N6 2H6 1.01 119.0 180.0 121.00 1.01 BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 BILD N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +BILD C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +BILD 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +BILD O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +BILD C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +BILD C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 RESI CYT -1.00 ATOM P P 1.50 ! ATOM O1P ON3 -0.80 ! -ATOM O2P ON3 -0.80 ! H42 H41 -ATOM O5' ON2 -0.55 ! \ / +ATOM O2P ON3 -0.80 ! 2H4 1H4 +ATOM O5* ON2 -0.55 ! \ / ! N4 -ATOM C5' CN8 -0.08 ! | -ATOM H5' HN7 0.09 ! C4 -ATOM H5'' HN7 0.09 ! / \\ +ATOM C5* CN8 -0.08 ! | +ATOM 1H5* HN7 0.09 ! C4 +ATOM 2H5* HN7 0.09 ! / \\ GROUP ! H5-C5 N3 -ATOM C4' CN6 0.11 ! || | -ATOM H4' HN6 0.09 ! H6-C6 C2 -ATOM O4' ON6 -0.40 ! \ / \\ -ATOM C1' CN6B 0.11 ! N1 O2 -ATOM H1' HN6 0.09 ! \ +ATOM C4* CN6 0.11 ! || | +ATOM H4* HN6 0.09 ! H6-C6 C2 +ATOM O4* ON6 -0.40 ! \ / \\ +ATOM C1* CN6B 0.11 ! N1 O2 +ATOM H1* HN6 0.09 ! \ GROUP ! \ ATOM N1 NN2 -0.16 ! \ -ATOM C6 CN3 0.11 ! O1P H5' H4' O4' \ +ATOM C6 CN3 0.11 ! O1P 1H5* H4* O4* \ ATOM H6 HN3 0.05 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' +GROUP ! -P-O5*-C5*---C4* C1* ATOM C2 CN1 0.53 ! | | \ / \ -ATOM O2 ON1C -0.48 ! O2P H5'' C3'--C2' H1' +ATOM O2 ON1C -0.48 ! O2P 2H5* C3*--C2* H1* ATOM N3 NN3 -0.67 ! / \ / \ -ATOM C4 CN2 0.62 ! O3' H3' O2' H2'' +ATOM C4 CN2 0.62 ! O3* H3* O2* H2* GROUP ! | | -ATOM N4 NN1 -0.58 ! H2' -ATOM H41 HN1 0.31 ! -ATOM H42 HN1 0.27 +ATOM N4 NN1 -0.58 ! 2HO* +ATOM 1H4 HN1 0.31 ! +ATOM 2H4 HN1 0.27 GROUP ATOM C5 CN3 -0.10 ATOM H5 HN3 0.10 GROUP -ATOM C2' CN6 0.14 -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM C2* CN6 0.14 +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 -ATOM O3' ON2 -0.55 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 C2 O2 -BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C5 C6 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C5 H5 C6 H6 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 +ATOM O3* ON2 -0.55 +BOND P O1P P O2P P O5* +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N1 C1* C2* N1 C2 N1 C6 C2 O2 +BOND C2 N3 N3 C4 C4 N4 N4 1H4 N4 2H4 +BOND C4 C5 C5 C6 C2* C3* C3* O3* O3* +P +BOND C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C5 H5 C6 H6 ! repeat dihedrals for phosphate multiple periodicities ! for CHARMM21 and previous versions -!DIHE -O3' P O5' C5' C3' O3' +P +O5' +!DIHE -O3* P O5* C5* C3* O3* +P +O5* ! Sugar Gauche Term -!DIHE C1' C2' C3' O3' +!DIHE C1* C2* C3* O3* IMPH O2 N1 N3 C2 N4 N3 C5 C4 IMPH H5 C4 C6 C5 H6 C5 N1 C6 -IMPH H42 C4 H41 N4 -DONO H42 N4 -DONO H2' O2' -DONO H41 N4 +IMPH 2H4 C4 1H4 N4 +DONO 2H4 N4 +DONO 2HO* O2* +DONO 1H4 N4 ACCE O2 C2 ACCE N3 ACCE O1P P ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -96.0 117.79 1.399 -BILD C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* +BILD -O3* P O5* C5* 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3* O5* *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3* O5* *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +BILD C4* C3* O3* +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3* O3* +P +O5* 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +BILD C3* C2* C1* N1 1.5284 101.97 144.39 113.71 1.4896 +BILD O4* C1* N1 C2 1.5251 113.71 -96.0 117.79 1.399 +BILD C1* C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 BILD C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 BILD C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 BILD N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 BILD N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 BILD C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -BILD N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -BILD H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +BILD N3 C4 N4 1H4 1.337 117.9 0.00 118.9 1.01 +BILD 1H4 C4 *N4 2H4 1.01 118.9 180.00 120.7 1.01 BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +BILD C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +BILD 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +BILD O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +BILD C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +BILD C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 RESI THY -1.00 ! -ATOM P P 1.50 ! H51 O4 +ATOM P P 1.50 ! 1H5 O4 ATOM O1P ON3 -0.80 ! | || -ATOM O2P ON3 -0.80 ! H52-C5M C4 H3 -ATOM O5' ON2 -0.55 ! | \ / \ / - ! H53 C5 N3 -ATOM C5' CN8 -0.08 ! || | -ATOM H5' HN7 0.09 ! H6-C6 C2 -ATOM H5'' HN7 0.09 ! \ / \\ +ATOM O2P ON3 -0.80 ! 2H5-C5M C4 H3 +ATOM O5* ON2 -0.55 ! | \ / \ / + ! 3H5 C5 N3 +ATOM C5* CN8 -0.08 ! || | +ATOM 1H5* HN7 0.09 ! H6-C6 C2 +ATOM 2H5* HN7 0.09 ! \ / \\ GROUP ! N1 O2 -ATOM C4' CN6 0.11 ! \ -ATOM H4' HN6 0.09 ! \ -ATOM O4' ON6 -0.40 ! \ -ATOM C1' CN6B 0.11 ! O1P H5' H4' O4' \ -ATOM H1' HN6 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' +ATOM C4* CN6 0.11 ! \ +ATOM H4* HN6 0.09 ! \ +ATOM O4* ON6 -0.40 ! \ +ATOM C1* CN6B 0.11 ! O1P 1H5* H4* O4* \ +ATOM H1* HN6 0.09 ! | | \ / \ \ +GROUP ! -P-O5*-C5*---C4* C1* ATOM N1 NN2 -0.30 ! | | \ / \ -ATOM C6 CN3 0.17 ! O2P H5'' C3'--C2' H1' +ATOM C6 CN3 0.17 ! O2P 2H5* C3*--C2* H1* ATOM H6 HN3 0.13 ! / \ / \ -GROUP ! O3' H3' O2' H2'' +GROUP ! O3* H3* O2* H2* ATOM C2 CN1 0.57 ! | | -ATOM O2 ON1 -0.47 ! H2' +ATOM O2 ON1 -0.47 ! 2HO* ATOM N3 NN2U -0.46 ! ATOM H3 HN2 0.36 GROUP @@ -3129,58 +3131,58 @@ ATOM O4 ON1 -0.49 ATOM C5 CN3 -0.15 ATOM C5M CN9 -0.11 -ATOM H51 HN7 0.07 -ATOM H52 HN7 0.07 -ATOM H53 HN7 0.07 +ATOM 1H5 HN7 0.07 +ATOM 2H5 HN7 0.07 +ATOM 3H5 HN7 0.07 GROUP -ATOM C2' CN6 0.14 -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM C2* CN6 0.14 +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 -ATOM O3' ON2 -0.55 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 C2 O2 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 +ATOM O3* ON2 -0.55 +BOND P O1P P O2P P O5* +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N1 C1* C2* N1 C2 N1 C6 C2 O2 BOND C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C5M C5 C6 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 +BOND C5 C5M C5 C6 C2* C3* C3* O3* O3* +P +BOND C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C6 H6 C5M 1H5 C5M 2H5 C5M 3H5 ! repeat dihedrals for phosphate multiple periodicities ! for CHARMM21 and previous versions -!DIHE -O3' P O5' C5' C3' O3' +P +O5' +!DIHE -O3* P O5* C5* C3* O3* +P +O5* ! Sugar Gauche Terms -!DIHE C1' C2' C3' O3' +!DIHE C1* C2* C3* O3* IMPH O2 N1 N3 C2 H3 C2 C4 N3 IMPH O4 N3 C5 C4 H6 N1 C5 C6 IMPH C5M C4 C6 C5 DONO H3 N3 -DONO H2' O2' +DONO 2HO* O2* ACCE O2 C2 ACCE O4 C4 ACCE O1P P ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 -BILD C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* +BILD -O3* P O5* C5* 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3* O5* *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3* O5* *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +BILD C4* C3* O3* +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3* O3* +P +O5* 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +BILD C3* C2* C1* N1 1.5284 101.97 144.39 113.71 1.4896 +BILD O4* C1* N1 C2 1.5251 113.71 -96.0 117.06 1.3746 +BILD C1* C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 BILD C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 BILD C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 BILD N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 @@ -3189,40 +3191,40 @@ BILD C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 BILD C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -BILD C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -BILD H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0. 115.0 0.0 0.0 +BILD C6 C5 C5M 1H5 0.0 0.0 0.0 0.0 0.0 +BILD C5 1H5 *C5M 2H5 0.0 0.0 115.0 0.0 0.0 +BILD 1H5 2H5 *C5M 3H5 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +BILD 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +BILD O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +BILD C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +BILD C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 2H5* 0.0 0. 115.0 0.0 0.0 RESI URA -1.00 ! ATOM P P 1.50 ! O4 ATOM O1P ON3 -0.80 ! || ATOM O2P ON3 -0.80 ! C4 H3 -ATOM O5' ON2 -0.55 ! / \ / +ATOM O5* ON2 -0.55 ! / \ / ! H5-C5 N3 -ATOM C5' CN8 -0.08 ! || | -ATOM H5' HN7 0.09 ! H6-C6 C2 -ATOM H5'' HN7 0.09 ! \ / \\ +ATOM C5* CN8 -0.08 ! || | +ATOM 1H5* HN7 0.09 ! H6-C6 C2 +ATOM 2H5* HN7 0.09 ! \ / \\ GROUP ! N1 O2 -ATOM C4' CN6 0.11 ! \ -ATOM H4' HN6 0.09 ! \ -ATOM O4' ON6 -0.40 ! \ -ATOM C1' CN6B 0.11 ! O1P H5' H4' O4' \ -ATOM H1' HN6 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' +ATOM C4* CN6 0.11 ! \ +ATOM H4* HN6 0.09 ! \ +ATOM O4* ON6 -0.40 ! \ +ATOM C1* CN6B 0.11 ! O1P 1H5* H4* O4* \ +ATOM H1* HN6 0.09 ! | | \ / \ \ +GROUP ! -P-O5*-C5*---C4* C1* ATOM N1 NN2 -0.30 ! | | \ / \ -ATOM C6 CN3 0.17 ! O2P H5'' C3'--C2' H1' +ATOM C6 CN3 0.17 ! O2P 2H5* C3*--C2* H1* ATOM H6 HN3 0.13 ! / \ / \ -GROUP ! O3' H3' O2' H2'' +GROUP ! O3* H3* O2* H2* ATOM C2 CN1 0.57 ! | | -ATOM O2 ON1 -0.47 ! H2' +ATOM O2 ON1 -0.47 ! 2HO* ATOM N3 NN2U -0.46 ! ATOM H3 HN2 0.36 GROUP @@ -3231,53 +3233,53 @@ ATOM C5 CN3 -0.15 ATOM H5 HN3 0.10 GROUP -ATOM C2' CN6 0.14 -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM C2* CN6 0.14 +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 -ATOM O3' ON2 -0.55 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 C2 O2 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 +ATOM O3* ON2 -0.55 +BOND P O1P P O2P P O5* +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N1 C1* C2* N1 C2 N1 C6 C2 O2 BOND C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C6 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C5 H5 C6 H6 +BOND C5 C6 C2* C3* C3* O3* O3* +P +BOND C2* O2* O2* 2HO* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C5 H5 C6 H6 ! repeat dihedrals for phosphate multiple periodicities ! for CHARMM21 and previous versions -!DIHE -O3' P O5' C5' C3' O3' +P +O5' +!DIHE -O3* P O5* C5* C3* O3* +P +O5* ! Sugar Gauche Term -!DIHE C1' C2' C3' O3' +!DIHE C1* C2* C3* O3* IMPH O2 N1 N3 C2 H3 C2 C4 N3 H5 C4 C6 C5 IMPH O4 N3 C5 C4 H6 N1 C5 C6 DONO H3 N3 -DONO H2' O2' +DONO 2HO* O2* ACCE O2 C2 ACCE O4 C4 ACCE O1P P ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 -BILD C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* +BILD -O3* P O5* C5* 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3* O5* *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3* O5* *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +BILD C4* C3* O3* +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3* O3* +P +O5* 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +BILD C3* C2* C1* N1 1.5284 101.97 144.39 113.71 1.4896 +BILD O4* C1* N1 C2 1.5251 113.71 -96.0 117.06 1.3746 +BILD C1* C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 BILD C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338 BILD C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373 BILD N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218 @@ -3286,35 +3288,35 @@ BILD C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03 BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +BILD C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +BILD 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +BILD O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +BILD C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +BILD C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +BILD C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +BILD C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 RESI DMPA -1.00 ! Dimethylphosphate GROUP ! ATOM P1 P 1.500 ! ATOM O3 ON3 -0.800 ! -ATOM O4 ON3 -0.800 ! H11 +ATOM O4 ON3 -0.800 ! 1H1 ATOM O1 ON2 -0.550 ! | -ATOM O2 ON2 -0.550 ! H13- C1-H12 +ATOM O2 ON2 -0.550 ! 3H1- C1-2H1 ! \ ATOM C1 CN9 -0.170 ! O3 O1 -ATOM H11 HN7 0.090 ! \\ / -ATOM H12 HN7 0.090 ! (-) P1 -ATOM H13 HN7 0.090 ! // \ +ATOM 1H1 HN7 0.090 ! \\ / +ATOM 2H1 HN7 0.090 ! (-) P1 +ATOM 3H1 HN7 0.090 ! // \ ! O4 O2 ATOM C2 CN9 -0.170 ! / -ATOM H21 HN7 0.090 ! H23-C2-H22 -ATOM H22 HN7 0.090 ! | -ATOM H23 HN7 0.090 ! H21 +ATOM 1H2 HN7 0.090 ! 3H2-C2-2H2 +ATOM 2H2 HN7 0.090 ! | +ATOM 3H2 HN7 0.090 ! 1H2 ! BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2 -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +BOND C1 1H1 C1 2H1 C1 3H1 C2 1H2 C2 2H2 C2 3H2 ! repeat dihedrals for multiple periodicities ! for CHARMM21 and previous versions !DIHE O1 P1 O2 C2 O2 P1 O1 C1 @@ -3323,31 +3325,31 @@ IC O4 P1 O2 C2 1.4722 000.0 000.0 117.79 1.4357 IC O1 P1 O2 C2 1.6343 000.0 73.8 117.79 1.4357 IC O2 P1 O1 C1 1.6344 000.0 73.7 117.79 1.4356 -IC H11 C1 O1 P1 1.0827 107.8 174.8 117.79 1.6343 -IC H12 C1 O1 P1 1.0800 110.4 54.1 117.79 1.6343 -IC H13 C1 O1 P1 1.0848 110.7 294.3 117.79 1.6343 -IC H21 C2 O2 P1 1.0827 107.9 174.7 117.79 1.6344 -IC H22 C2 O2 P1 1.0800 110.4 54.1 117.79 1.6344 -IC H23 C2 O2 P1 1.0848 110.7 294.2 117.79 1.6344 +IC 1H1 C1 O1 P1 1.0827 107.8 174.8 117.79 1.6343 +IC 2H1 C1 O1 P1 1.0800 110.4 54.1 117.79 1.6343 +IC 3H1 C1 O1 P1 1.0848 110.7 294.3 117.79 1.6343 +IC 1H2 C2 O2 P1 1.0827 107.9 174.7 117.79 1.6344 +IC 2H2 C2 O2 P1 1.0800 110.4 54.1 117.79 1.6344 +IC 3H2 C2 O2 P1 1.0848 110.7 294.2 117.79 1.6344 RESI MP_0 0.00 ! Methylphosphate, neutral GROUP ! ! atom order for molvib ATOM C1 CN9 -0.17 ! -ATOM O1 ON2 -0.56 ! H11 +ATOM O1 ON2 -0.56 ! 1H1 ATOM P1 P 1.50 ! | -ATOM O2 ON4 -0.63 ! H13--C1--H12 +ATOM O2 ON4 -0.63 ! 3H1--C1--2H1 ATOM O3 ON4 -0.63 ! | ATOM O4 ON3 -0.64 ! O1 -ATOM H11 HN7 0.09 ! | -ATOM H12 HN7 0.09 ! O4==P1--O3 -ATOM H13 HN7 0.09 ! | \ +ATOM 1H1 HN7 0.09 ! | +ATOM 2H1 HN7 0.09 ! O4==P1--O3 +ATOM 3H1 HN7 0.09 ! | \ ATOM H2 HN4 0.43 ! O2 H3 ATOM H3 HN4 0.43 ! \ ! H2 ! BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 O2 H2 O3 H3 +BOND C1 1H1 C1 2H1 C1 3H1 O2 H2 O3 H3 ! ester multiple dihedral term ! for CHARMM21 and previous versions !DIHE C1 O1 P1 O2 @@ -3355,9 +3357,9 @@ IC O3 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O4 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O2 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 -IC H11 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H12 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H13 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 1H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 2H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 3H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 IC H2 O2 P1 O1 0.0000 000.00 180.0 000.00 0.0000 IC H3 O3 P1 O1 0.0000 000.00 180.0 000.00 0.0000 ! dummies to analyze cetain angles @@ -3367,20 +3369,20 @@ GROUP ! ! atom order for molvib ATOM C1 CN9 -0.170 ! -ATOM O1 ON2 -0.620 ! H11 +ATOM O1 ON2 -0.620 ! 1H1 ATOM P1 P 1.500 ! | -ATOM O2 ON4 -0.680 ! H13--C1--H12 +ATOM O2 ON4 -0.680 ! 3H1--C1--2H1 ATOM O3 ON3 -0.820 ! | ATOM O4 ON3 -0.820 ! O1 -ATOM H11 HN7 0.090 ! | -ATOM H12 HN7 0.090 ! O4==P1==O3 (-) -ATOM H13 HN7 0.090 ! | +ATOM 1H1 HN7 0.090 ! | +ATOM 2H1 HN7 0.090 ! O4==P1==O3 (-) +ATOM 3H1 HN7 0.090 ! | ATOM H2 HN4 0.340 ! O2 ! \ ! H2 ! BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 O2 H2 +BOND C1 1H1 C1 2H1 C1 3H1 O2 H2 ! ester multiple dihedral term ! for CHARMM21 and previous versions !DIHE C1 O1 P1 O2 @@ -3388,9 +3390,9 @@ IC O3 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O4 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O2 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 -IC H11 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H12 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H13 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 1H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 2H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 3H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 IC H2 O2 P1 O1 0.0000 000.00 000.0 000.00 0.0000 ! dummies to analyze cetain angles IC O3 P1 O4 O1 0.0 0.0 0.0 0.0 0.0 @@ -3398,18 +3400,18 @@ RESI MP_2 -2.00 ! Methylphosphate, dianionic GROUP ! ATOM P1 P 1.100 ! -ATOM O1 ON2 -0.400 ! H11 +ATOM O1 ON2 -0.400 ! 1H1 ATOM O2 ON3 -0.900 ! | -ATOM O3 ON3 -0.900 ! H13--C1--H12 +ATOM O3 ON3 -0.900 ! 3H1--C1--2H1 ATOM O4 ON3 -0.900 ! | GROUP ! O1 ATOM C1 CN9 -0.270 ! | -ATOM H11 HN7 0.090 ! (-) O4==P1==O3 (-) -ATOM H12 HN7 0.090 ! || -ATOM H13 HN7 0.090 ! O2 +ATOM 1H1 HN7 0.090 ! (-) O4==P1==O3 (-) +ATOM 2H1 HN7 0.090 ! || +ATOM 3H1 HN7 0.090 ! O2 ! BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 +BOND C1 1H1 C1 2H1 C1 3H1 ! ester multiple dihedral term ! for CHARMM21 and previous versions !DIHE C1 O1 P1 O2 @@ -3417,9 +3419,9 @@ IC O3 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O4 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 IC O2 P1 O1 C1 0.0000 000.00 000.0 000.00 0.0000 -IC H11 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H12 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 -IC H13 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 1H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 2H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 +IC 3H1 C1 O1 P1 0.0000 000.00 000.0 000.00 0.0000 ! dummies to analyze cetain angles IC O3 P1 O4 O1 0.0 0.0 0.0 0.0 0.0 @@ -3445,32 +3447,32 @@ PATCHING FIRST NONE LAST NONE PRES DEO1 0.000 ! Patch to make DEOXYribose in PYRIMIDINES -DELETE ATOM O2' ! necessary due to auto-generate dihedrals +DELETE ATOM O2* ! necessary due to auto-generate dihedrals ! and N1 versus N9 atom in glycosidac link ! use in patch statement GROUP -ATOM C2' CN6C -0.18 -ATOM H2' HN6 0.09 -ATOM H2'' HN6 0.09 -BOND C2' H2' -THET C1' C2' H2' C3' C2' H2' H2' C2' H2'' -DIHE H2' C2' C1' O4' H2' C2' C1' N1 H2' C2' C1' H1' -DIHE H2' C2' C3' C4' H2' C2' C3' O3' H2' C2' C3' H3' -BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 +ATOM C2* CN6C -0.18 +ATOM 2HO* HN6 0.09 +ATOM H2* HN6 0.09 +BOND C2* 2HO* +THET C1* C2* 2HO* C3* C2* 2HO* 2HO* C2* H2* +DIHE 2HO* C2* C1* O4* 2HO* C2* C1* N1 2HO* C2* C1* H1* +DIHE 2HO* C2* C3* C4* 2HO* C2* C3* O3* 2HO* C2* C3* H3* +BILD C1* C3* *C2* 2HO* 0.0 0.0 -115.0 0.0 0.0 PRES DEO2 0.000 ! Patch to make DEOXYribose in PURINES -DELETE ATOM O2' ! necessary due to auto-generate dihedrals +DELETE ATOM O2* ! necessary due to auto-generate dihedrals ! and N1 versus N9 atom in glycosidac link ! use in patch statement GROUP -ATOM C2' CN6C -0.18 -ATOM H2' HN6 0.09 -ATOM H2'' HN6 0.09 -BOND C2' H2' -THET C1' C2' H2' C3' C2' H2' H2' C2' H2'' -DIHE H2' C2' C1' O4' H2' C2' C1' N9 H2' C2' C1' H1' -DIHE H2' C2' C3' C4' H2' C2' C3' O3' H2' C2' C3' H3' -BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 +ATOM C2* CN6C -0.18 +ATOM 2HO* HN6 0.09 +ATOM H2* HN6 0.09 +BOND C2* 2HO* +THET C1* C2* 2HO* C3* C2* 2HO* 2HO* C2* H2* +DIHE 2HO* C2* C1* O4* 2HO* C2* C1* N9 2HO* C2* C1* H1* +DIHE 2HO* C2* C3* C4* 2HO* C2* C3* O3* 2HO* C2* C3* H3* +BILD C1* C3* *C2* 2HO* 0.0 0.0 -115.0 0.0 0.0 PRES PYRC 0.00 ! Patch to generate CYTOSINE (pyrimidine) ! use in generate statement @@ -3478,22 +3480,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM N1 NN2 -0.57 ATOM H1 HN2 0.41 @@ -3509,22 +3511,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM N1 NN2 -0.76 ATOM H1 HN2 0.46 @@ -3540,22 +3542,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM N9 NN2 -0.55 ATOM C4 CN5 0.14 @@ -3570,22 +3572,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C5 CN5 0.23 ATOM N7 NN4 -0.63 @@ -3601,175 +3603,175 @@ ! use in generate statement GROUP ATOM H5T HN5 0.43 -ATOM O5' ON5 -0.66 -ATOM C5' CN8 0.05 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 +ATOM O5* ON5 -0.66 +ATOM C5* CN8 0.05 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 ! DELETE ATOM P DELETE ATOM O1P DELETE ATOM O2P ! -BOND H5T O5' -DONO H5T O5' -BILD H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 +BOND H5T O5* +DONO H5T O5* +BILD H5T O5* C5* C4* 0.0000 0.00 180.00 0.00 0.0000 PRES 5MET 0.00 ! 5'-ribose METHYL patch ! use in generate statement GROUP -ATOM C5' CN9 -0.27 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 -ATOM H53' HN7 0.09 ! Can't use ''' and avoid conflict with THY +ATOM C5* CN9 -0.27 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 +ATOM 3H5* HN7 0.09 ! Can't use ''' and avoid conflict with THY ! -DELETE ATOM O5' +DELETE ATOM O5* DELETE ATOM P DELETE ATOM O1P DELETE ATOM O2P ! -BOND C5' H53' +BOND C5* 3H5* PRES 5PHO -1.00 ! 5'terminal PHOSPHATE patch ! use in generate statement GROUP -ATOM C5' CN8 -0.08 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 +ATOM C5* CN8 -0.08 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 ATOM P P 1.50 ATOM O1P ON3 -0.82 ATOM O2P ON3 -0.82 -ATOM O5' ON2 -0.62 +ATOM O5* ON2 -0.62 ATOM O5T ON4 -0.68 ATOM H5T HN4 0.34 BOND O5T P H5T O5T ! ester multiple dihedral term -!DIHE C5' O5' P O5T +!DIHE C5* O5* P O5T DONO H5T O5T -BILD C4' C5' O5' P 0.0000 000.00 180.00 000.00 0.0000 -BILD C5' O5' P O5T 0.0000 000.00 -39.52 000.00 0.0000 -BILD O5T O5' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 -BILD O5T O5' *P O2P 0.0000 000.00 115.90 000.00 0.0000 -BILD H5T O5T P O5' 0.0000 000.00 180.00 000.00 0.0000 +BILD C4* C5* O5* P 0.0000 000.00 180.00 000.00 0.0000 +BILD C5* O5* P O5T 0.0000 000.00 -39.52 000.00 0.0000 +BILD O5T O5* *P O1P 0.0000 000.00 -115.82 000.00 0.0000 +BILD O5T O5* *P O2P 0.0000 000.00 115.90 000.00 0.0000 +BILD H5T O5T P O5* 0.0000 000.00 180.00 000.00 0.0000 PRES 3TER 0.00 ! 3'terminal HYDROXYL patch, from MeOH ! use in generate statement GROUP -ATOM C3' CN6 0.14 -ATOM H3' HN6 0.09 -ATOM O3' ON5 -0.66 +ATOM C3* CN6 0.14 +ATOM H3* HN6 0.09 +ATOM O3* ON5 -0.66 ATOM H3T HN5 0.43 -BOND O3' H3T -DONO H3T O3' -BILD H3T O3' C3' C4' 0.9600 114.97 148.63 111.92 1.5284 +BOND O3* H3T +DONO H3T O3* +BILD H3T O3* C3* C4* 0.9600 114.97 148.63 111.92 1.5284 PRES 3PHO -1.00 ! 3'terminal PHOSPHATE patch ! use in generate statement GROUP -ATOM C3' CN6 0.01 -ATOM H3' HN6 0.09 +ATOM C3* CN6 0.01 +ATOM H3* HN6 0.09 ATOM P3 P 1.50 ATOM O1P3 ON3 -0.82 ATOM O2P3 ON3 -0.82 -ATOM O3' ON2 -0.62 +ATOM O3* ON2 -0.62 ATOM O3T ON4 -0.68 ATOM H3T HN4 0.34 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T +BOND O3* P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T ! ester multiple dihedral term -!DIHE C3' O3' P3 O3T +!DIHE C3* O3* P3 O3T DONO H3T O3T ACCE O3T ACCE O1P2 ACCE O1P3 -BILD C4' C3' O3' P3 0.0000 000.00 180.00 000.00 0.0000 -BILD C3' O3' P3 O3T 0.0000 000.00 -39.52 000.00 0.0000 -BILD O3T O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 -BILD O3T O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 -BILD H3T O3T P3 O3' 0.0000 000.00 180.00 000.00 0.0000 +BILD C4* C3* O3* P3 0.0000 000.00 180.00 000.00 0.0000 +BILD C3* O3* P3 O3T 0.0000 000.00 -39.52 000.00 0.0000 +BILD O3T O3* *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 +BILD O3T O3* *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 +BILD H3T O3T P3 O3* 0.0000 000.00 180.00 000.00 0.0000 PRES 25P1 -1.00 ! patch to convert a 3'-5' phosphodiester ! linkage to a 2'-5' in deoxy species ! for PYRIMIDINES due to N1/N9 conflict ! Note: groups from this patch are NOT correct -DELE ATOM 1O3' -DELE ATOM 1H2' ! alpha versus beta must be checked +DELE ATOM 1O3* +DELE ATOM 1H2* ! alpha versus beta must be checked ! h2'' is normally beta GROUP -ATOM 1C3' CN6 -0.18 -ATOM 1H3' HN6 0.09 -ATOM 1H3'' HN6 0.09 +ATOM 1C3* CN6 -0.18 +ATOM 1H3* HN6 0.09 +ATOM 1H3*' HN6 0.09 GROUP -ATOM 1C2' CN6 0.01 -ATOM 1H2'' HN6 0.09 -ATOM 1O2' ON2 -0.55 +ATOM 1C2* CN6 0.01 +ATOM 1H2*' HN6 0.09 +ATOM 1O2* ON2 -0.55 ATOM 2P P 1.50 ATOM 2O1P ON3 -0.80 ATOM 2O2P ON3 -0.80 -ATOM 2O5' ON2 -0.55 -ATOM 2C5' CN8 -0.08 -ATOM 2H5' HN7 0.09 -ATOM 2H5'' HN7 0.09 +ATOM 2O5* ON2 -0.55 +ATOM 2C5* CN8 -0.08 +ATOM 2H5* HN7 0.09 +ATOM 2H5*' HN7 0.09 -BOND 1C3' 1H3'' -BOND 1C2' 1O2' 1O2' 2P +BOND 1C3* 1H3*' +BOND 1C2* 1O2* 1O2* 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1C4' 1H3'' 1C3' 1H3' -ANGL 1O2' 1C2' 1H2'' 1O2' 1C2' 1C1' 1O2' 1C2' 1C3' -ANGL 1C2' 1O2' 2P -ANGL 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1C4* 1H3*' 1C3* 1H3* +ANGL 1O2* 1C2* 1H2*' 1O2* 1C2* 1C1* 1O2* 1C2* 1C3* +ANGL 1C2* 1O2* 2P +ANGL 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* -DIHE 1H3'' 1C3' 1C2' 1C1' 1H3'' 1C3' 1C2' 1H2'' 1H3'' 1C3' 1C2' 1O2' -DIHE 1H3'' 1C3' 1C4' 1O4' 1H3'' 1C3' 1C4' 1H4' 1H3'' 1C3' 1C4' 1C5' -DIHE 1O2' 1C2' 1C1' 1O4' 1O2' 1C2' 1C1' 1H1' +DIHE 1H3*' 1C3* 1C2* 1C1* 1H3*' 1C3* 1C2* 1H2*' 1H3*' 1C3* 1C2* 1O2* +DIHE 1H3*' 1C3* 1C4* 1O4* 1H3*' 1C3* 1C4* 1H4* 1H3*' 1C3* 1C4* 1C5* +DIHE 1O2* 1C2* 1C1* 1O4* 1O2* 1C2* 1C1* 1H1* ! this term requires separate purine/pyrmidine patches -DIHE 1O2' 1C2' 1C1' 1N1 -DIHE 1O2' 1C2' 1C3' 1H3' 1O2' 1C2' 1C3' 1H3'' 1O2' 1C2' 1C3' 1C4' -DIHE 1C1' 1C2' 1O2' 2P 1C3' 1C2' 1O2' 2P 1H2'' 1C2' 1O2' 2P -DIHE 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P 1C2' 1O2' 2P 2O5' -DIHE 1O2' 2P 2O5' 2C5' +DIHE 1O2* 1C2* 1C1* 1N1 +DIHE 1O2* 1C2* 1C3* 1H3* 1O2* 1C2* 1C3* 1H3*' 1O2* 1C2* 1C3* 1C4* +DIHE 1C1* 1C2* 1O2* 2P 1C3* 1C2* 1O2* 2P 1H2*' 1C2* 1O2* 2P +DIHE 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P 1C2* 1O2* 2P 2O5* +DIHE 1O2* 2P 2O5* 2C5* -IC 1C2' 1C4' *1C3' H3'' 0.0000 000.00 -124.08 000.00 0.0000 +IC 1C2* 1C4* *1C3* H3*' 0.0000 000.00 -124.08 000.00 0.0000 PRES 25P2 -1.00 ! patch to convert a 3'-5' phosphodiester ! linkage to a 2'-5' in deoxy compounds ! for PURINES due to N1/N9 conflict ! Note: groups from this patch are NOT correct -DELE ATOM 1O3' -DELE ATOM 1H2' ! alpha versus beta must be checked +DELE ATOM 1O3* +DELE ATOM 1H2* ! alpha versus beta must be checked ! h2'' is normally beta GROUP -ATOM 1C3' CN6 -0.18 -ATOM 1H3' HN6 0.09 -ATOM 1H3'' HN6 0.09 +ATOM 1C3* CN6 -0.18 +ATOM 1H3* HN6 0.09 +ATOM 1H3*' HN6 0.09 GROUP -ATOM 1C2' CN6 0.01 -ATOM 1H2'' HN6 0.09 -ATOM 1O2' ON2 -0.55 +ATOM 1C2* CN6 0.01 +ATOM 1H2*' HN6 0.09 +ATOM 1O2* ON2 -0.55 ATOM 2P P 1.50 ATOM 2O1P ON3 -0.80 ATOM 2O2P ON3 -0.80 -ATOM 2O5' ON2 -0.55 -ATOM 2C5' CN8 -0.08 -ATOM 2H5' HN7 0.09 -ATOM 2H5'' HN7 0.09 +ATOM 2O5* ON2 -0.55 +ATOM 2C5* CN8 -0.08 +ATOM 2H5* HN7 0.09 +ATOM 2H5*' HN7 0.09 -BOND 1C3' 1H3'' -BOND 1C2' 1O2' 1O2' 2P -ANGL 1H3'' 1C3' 1C2' 1H3'' 1C3' 1C4' 1H3'' 1C3' 1H3' -ANGL 1O2' 1C2' 1H2'' 1O2' 1C2' 1C1' 1O2' 1C2' 1C3' -ANGL 1C2' 1O2' 2P -ANGL 1O2' 2P 2O1P 1O2' 2P 2O2P 1O2' 2P 2O5' +BOND 1C3* 1H3*' +BOND 1C2* 1O2* 1O2* 2P +ANGL 1H3*' 1C3* 1C2* 1H3*' 1C3* 1C4* 1H3*' 1C3* 1H3* +ANGL 1O2* 1C2* 1H2*' 1O2* 1C2* 1C1* 1O2* 1C2* 1C3* +ANGL 1C2* 1O2* 2P +ANGL 1O2* 2P 2O1P 1O2* 2P 2O2P 1O2* 2P 2O5* -DIHE 1H3'' 1C3' 1C2' 1C1' 1H3'' 1C3' 1C2' 1H2'' 1H3'' 1C3' 1C2' 1O2' -DIHE 1H3'' 1C3' 1C4' 1O4' 1H3'' 1C3' 1C4' 1H4' 1H3'' 1C3' 1C4' 1C5' -DIHE 1O2' 1C2' 1C1' 1O4' 1O2' 1C2' 1C1' 1H1' +DIHE 1H3*' 1C3* 1C2* 1C1* 1H3*' 1C3* 1C2* 1H2*' 1H3*' 1C3* 1C2* 1O2* +DIHE 1H3*' 1C3* 1C4* 1O4* 1H3*' 1C3* 1C4* 1H4* 1H3*' 1C3* 1C4* 1C5* +DIHE 1O2* 1C2* 1C1* 1O4* 1O2* 1C2* 1C1* 1H1* ! this term requires separate purine/pyrmidine patches -DIHE 1O2' 1C2' 1C1' 1N9 -DIHE 1O2' 1C2' 1C3' 1H3' 1O2' 1C2' 1C3' 1H3'' 1O2' 1C2' 1C3' 1C4' -DIHE 1C1' 1C2' 1O2' 2P 1C3' 1C2' 1O2' 2P 1H2'' 1C2' 1O2' 2P -DIHE 1C2' 1O2' 2P 2O1P 1C2' 1O2' 2P 2O2P 1C2' 1O2' 2P 2O5' -DIHE 1O2' 2P 2O5' 2C5' +DIHE 1O2* 1C2* 1C1* 1N9 +DIHE 1O2* 1C2* 1C3* 1H3* 1O2* 1C2* 1C3* 1H3*' 1O2* 1C2* 1C3* 1C4* +DIHE 1C1* 1C2* 1O2* 2P 1C3* 1C2* 1O2* 2P 1H2*' 1C2* 1O2* 2P +DIHE 1C2* 1O2* 2P 2O1P 1C2* 1O2* 2P 2O2P 1C2* 1O2* 2P 2O5* +DIHE 1O2* 2P 2O5* 2C5* -IC 1C2' 1C4' *1C3' H3'' 0.0000 000.00 -124.08 000.00 0.0000 +IC 1C2* 1C4* *1C3* H3*' 0.0000 000.00 -124.08 000.00 0.0000 PRES 9MG 0.000 ! 9-Methyl guanine patch ! use in generate statement @@ -3777,22 +3779,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C9 CN9 -0.27 ATOM H91 HN7 0.09 @@ -3810,22 +3812,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C9 CN8 -0.18 ATOM H91 HN7 0.09 @@ -3851,22 +3853,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C9 CN9 -0.27 ATOM H91 HN7 0.09 @@ -3884,22 +3886,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C1 CN9 -0.27 ATOM H11 HN7 0.09 @@ -3917,22 +3919,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* DELE ATOM H5 GROUP ATOM N1 NN2 -0.57 @@ -4000,22 +4002,22 @@ DELE ATOM P DELE ATOM O1P DELE ATOM O2P -DELE ATOM O5' -DELE ATOM C5' -DELE ATOM H5' -DELE ATOM H5'' -DELE ATOM C4' -DELE ATOM H4' -DELE ATOM O4' -DELE ATOM C1' -DELE ATOM H1' -DELE ATOM C2' -DELE ATOM H2'' -DELE ATOM O2' -DELE ATOM H2' -DELE ATOM C3' -DELE ATOM O3' -DELE ATOM H3' +DELE ATOM O5* +DELE ATOM C5* +DELE ATOM 1H5* +DELE ATOM 2H5* +DELE ATOM C4* +DELE ATOM H4* +DELE ATOM O4* +DELE ATOM C1* +DELE ATOM H1* +DELE ATOM C2* +DELE ATOM H2* +DELE ATOM O2* +DELE ATOM 2HO* +DELE ATOM C3* +DELE ATOM O3* +DELE ATOM H3* GROUP ATOM C1 CN9 -0.27 ATOM H11 HN7 0.09 @@ -4030,116 +4032,116 @@ RESI RIBT 0.00 ! RIBOSE, Wilma Olsen's dihedral model ! which has a 1'amino and a 5'methyl group (as in her paper) GROUP -ATOM C5' CN9 -0.27 ! H51 HN1 HN2 -ATOM H51 HN7 0.09 ! | \ / -ATOM H52 HN7 0.09 ! H52- C5' O4' N1 -ATOM H53 HN7 0.09 ! / \ / \ / -GROUP ! H53 C4' C1' +ATOM C5* CN9 -0.27 ! 1H5 1HN 2HN +ATOM 1H5 HN7 0.09 ! | \ / +ATOM 2H5 HN7 0.09 ! 2H5- C5* O4* N1 +ATOM 3H5 HN7 0.09 ! / \ / \ / +GROUP ! 3H5 C4* C1* ATOM N1 NN5 -0.20 ! / | | \ -ATOM HN1 HN1 0.10 ! H4' C3'-----C2' H1' -ATOM HN2 HN1 0.10 ! / \ / \ -GROUP ! O3' H3' H2''O2' -ATOM C2' CN6 0.14 ! | | -ATOM H2'' HN6 0.09 ! H3T H2' -ATOM O2' ON5 -0.66 ! -ATOM H2' HN5 0.43 +ATOM 1HN HN1 0.10 ! H4* C3*-----C2* H1* +ATOM 2HN HN1 0.10 ! / \ / \ +GROUP ! O3* H3* H2* O2* +ATOM C2* CN6 0.14 ! | | +ATOM H2* HN6 0.09 ! H3T 2HO* +ATOM O2* ON5 -0.66 ! +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.14 -ATOM H3' HN6 0.09 -ATOM O3' ON5 -0.66 +ATOM C3* CN6 0.14 +ATOM H3* HN6 0.09 +ATOM O3* ON5 -0.66 ATOM H3T HN5 0.43 GROUP -ATOM C1' CN6B 0.11 -ATOM H1' HN6 0.09 -ATOM C4' CN6 0.11 -ATOM H4' HN6 0.09 -ATOM O4' ON6 -0.40 +ATOM C1* CN6B 0.11 +ATOM H1* HN6 0.09 +ATOM C4* CN6 0.11 +ATOM H4* HN6 0.09 +ATOM O4* ON6 -0.40 -BOND C1' O4' C1' H1' C1' N1 N1 HN1 N1 HN2 -BOND C1' C2' -BOND C2' H2'' C2' O2' O2' H2' C2' C3' C3' H3' -BOND C3' O3' O3' H3T C3' C4' C4' O4' C4' H4' -BOND C4' C5' C5' H51 C5' H52 C5' H53 +BOND C1* O4* C1* H1* C1* N1 N1 1HN N1 2HN +BOND C1* C2* +BOND C2* H2* C2* O2* O2* 2HO* C2* C3* C3* H3* +BOND C3* O3* O3* H3T C3* C4* C4* O4* C4* H4* +BOND C4* C5* C5* 1H5 C5* 2H5 C5* 3H5 ! GAUCHE TERM ! for CHARMM21 and previous versions -!DIHE O3' C3' C2' C1' -! ribose model compound C2'endo minimu -IC C4' O4' C1' C2' 1.4525 109.84 0.01 106.85 1.5501 -IC O4' C1' C2' C3' 1.4284 106.85 23.59 102.37 1.5478 -IC C1' C2' C3' C4' 1.5501 102.37 -36.26 100.54 1.5386 -IC C2' C3' C4' O4' 1.5478 100.54 37.42 105.04 1.4525 -IC C3' C4' O4' C1' 1.5386 105.04 -24.05 109.84 1.4284 -IC N1 C1' C2' C3' 1.4718 115.03 142.01 102.37 1.5478 -IC H1' C1' C2' C3' 1.1015 109.14 -92.19 102.37 1.5478 -IC C5' C4' O4' C1' 1.5235 108.26 102.92 109.84 1.4284 -IC H4' C4' O4' C1' 1.1015 107.70 -140.23 109.84 1.4284 -IC O2' C2' C3' C4' 1.4293 111.84 -157.09 100.54 1.5386 -IC H2' O2' C2' C3' 0.9681 103.92 14.18 111.84 1.5478 -IC H2'' C2' C3' C4' 1.1014 109.54 80.48 100.54 1.5386 -IC O3' C3' C4' O4' 1.4352 111.98 -83.02 105.04 1.4525 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC H3' C3' C4' O4' 1.1007 110.59 153.45 105.04 1.4525 -IC HN1 N1 C1' C2' 1.0098 111.38 68.43 115.03 1.5501 -IC HN2 N1 C1' C2' 1.0096 111.07 -173.22 115.03 1.5501 -IC H51 C5' C4' O4' 1.1110 111.00 -59.60 108.26 1.4525 -IC H52 C5' C4' O4' 1.1107 110.76 179.64 108.26 1.4525 -IC H53 C5' C4' O4' 1.1119 110.14 59.84 108.26 1.4525 +!DIHE O3* C3* C2* C1* +! ribose model compound C2*endo minimu +IC C4* O4* C1* C2* 1.4525 109.84 0.01 106.85 1.5501 +IC O4* C1* C2* C3* 1.4284 106.85 23.59 102.37 1.5478 +IC C1* C2* C3* C4* 1.5501 102.37 -36.26 100.54 1.5386 +IC C2* C3* C4* O4* 1.5478 100.54 37.42 105.04 1.4525 +IC C3* C4* O4* C1* 1.5386 105.04 -24.05 109.84 1.4284 +IC N1 C1* C2* C3* 1.4718 115.03 142.01 102.37 1.5478 +IC H1* C1* C2* C3* 1.1015 109.14 -92.19 102.37 1.5478 +IC C5* C4* O4* C1* 1.5235 108.26 102.92 109.84 1.4284 +IC H4* C4* O4* C1* 1.1015 107.70 -140.23 109.84 1.4284 +IC O2* C2* C3* C4* 1.4293 111.84 -157.09 100.54 1.5386 +IC 2HO* O2* C2* C3* 0.9681 103.92 14.18 111.84 1.5478 +IC H2* C2* C3* C4* 1.1014 109.54 80.48 100.54 1.5386 +IC O3* C3* C4* O4* 1.4352 111.98 -83.02 105.04 1.4525 +IC H3T O3* C3* C4* 0.9650 105.47 38.18 111.98 1.5386 +IC H3* C3* C4* O4* 1.1007 110.59 153.45 105.04 1.4525 +IC 1HN N1 C1* C2* 1.0098 111.38 68.43 115.03 1.5501 +IC 2HN N1 C1* C2* 1.0096 111.07 -173.22 115.03 1.5501 +IC 1H5 C5* C4* O4* 1.1110 111.00 -59.60 108.26 1.4525 +IC 2H5 C5* C4* O4* 1.1107 110.76 179.64 108.26 1.4525 +IC 3H5 C5* C4* O4* 1.1119 110.14 59.84 108.26 1.4525 PATC FIRS NONE LAST NONE RESI DEOT 0.00 ! DEOXYRIBOSE, Wilma Olsen's dihedral model ! 1' amino and 5' methyl group GROUP -ATOM C5' CN9 -0.27 ! H51 HN1 HN2 -ATOM H51 HN7 0.09 ! | \ / -ATOM H52 HN7 0.09 ! H52- C5' O4' N1 -ATOM H53 HN7 0.09 ! / \ / \ / -GROUP ! H53 C4' C1' +ATOM C5* CN9 -0.27 ! 1H5 1HN 2HN +ATOM 1H5 HN7 0.09 ! | \ / +ATOM 2H5 HN7 0.09 ! 2H5- C5* O4* N1 +ATOM 3H5 HN7 0.09 ! / \ / \ / +GROUP ! 3H5 C4* C1* ATOM N1 NN5 -0.20 ! / | | \ -ATOM HN1 HN1 0.10 ! H4' C3'-----C2' H1' -ATOM HN2 HN1 0.10 ! / \ / \ -GROUP ! O3' H3' H2' H2'' -ATOM C2' CN6C -0.18 ! | -ATOM H2' HN6 0.09 ! H3T -ATOM H2'' HN6 0.09 ! +ATOM 1HN HN1 0.10 ! H4* C3*-----C2* H1* +ATOM 2HN HN1 0.10 ! / \ / \ +GROUP ! O3* H3* 1H2* 2H2* +ATOM C2* CN6C -0.18 ! | +ATOM 1H2* HN6 0.09 ! H3T +ATOM 2H2* HN6 0.09 ! GROUP -ATOM C3' CN6 0.14 -ATOM H3' HN6 0.09 -ATOM O3' ON5 -0.66 +ATOM C3* CN6 0.14 +ATOM H3* HN6 0.09 +ATOM O3* ON5 -0.66 ATOM H3T HN5 0.43 GROUP -ATOM C1' CN6B 0.11 -ATOM H1' HN6 0.09 -ATOM C4' CN6 0.11 -ATOM H4' HN6 0.09 -ATOM O4' ON6 -0.40 -BOND C1' O4' C1' H1' C1' N1 N1 HN1 N1 HN2 -BOND C1' C2' -BOND C2' H2' C2' H2'' C2' C3' C3' H3' -BOND C3' O3' O3' H3T C3' C4' C4' O4' C4' H4' -BOND C4' C5' C5' H51 C5' H52 C5' H53 +ATOM C1* CN6B 0.11 +ATOM H1* HN6 0.09 +ATOM C4* CN6 0.11 +ATOM H4* HN6 0.09 +ATOM O4* ON6 -0.40 +BOND C1* O4* C1* H1* C1* N1 N1 1HN N1 2HN +BOND C1* C2* +BOND C2* 1H2* C2* 2H2* C2* C3* C3* H3* +BOND C3* O3* O3* H3T C3* C4* C4* O4* C4* H4* +BOND C4* C5* C5* 1H5 C5* 2H5 C5* 3H5 ! GAUCHE TERM ! for CHARMM21 and previous versions -!DIHE O3' C3' C2' C1' -! deoxyribose model compound C2'endo minimum -IC C4' O4' C1' C2' 1.4556 110.31 -14.32 105.78 1.5315 -IC O4' C1' C2' C3' 1.4200 105.78 32.55 102.71 1.5248 -IC C1' C2' C3' C4' 1.5315 102.71 -36.74 101.19 1.5432 -IC C2' C3' C4' O4' 1.5248 101.19 29.12 105.88 1.4556 -IC C3' C4' O4' C1' 1.5432 105.88 -9.56 110.31 1.4200 -IC N1 C1' C2' C3' 1.4659 114.38 150.08 102.71 1.5248 -IC HN1 N1 C1' C2' 1.0091 111.57 51.56 114.38 1.5315 -IC HN2 N1 C1' C2' 1.0093 110.86 -66.78 114.38 1.5315 -IC H1' C1' C2' C3' 1.1024 109.82 -83.66 102.71 1.5248 -IC C5' C4' O4' C1' 1.5227 107.90 116.96 110.31 1.4200 -IC H51 C5' C4' O4' 1.1110 110.65 -60.61 107.90 1.4556 -IC H52 C5' C4' O4' 1.1106 110.69 178.86 107.90 1.4556 -IC H53 C5' C4' O4' 1.1117 110.22 58.93 107.90 1.4556 -IC H4' C4' O4' C1' 1.1012 107.70 -126.13 110.31 1.4200 -IC H2' C2' C3' C4' 1.0992 111.36 -156.17 101.19 1.5432 -IC H2'' C2' C3' C4' 1.0994 109.88 81.56 101.19 1.5432 -IC O3' C3' C4' O4' 1.4238 112.68 -88.97 105.88 1.4556 -IC H3T O3' C3' C4' 0.9616 105.23 49.32 112.68 1.5432 -IC H3' C3' C4' O4' 1.1016 110.76 146.70 105.88 1.4556 +!DIHE O3* C3* C2* C1* +! deoxyribose model compound C2*endo minimum +IC C4* O4* C1* C2* 1.4556 110.31 -14.32 105.78 1.5315 +IC O4* C1* C2* C3* 1.4200 105.78 32.55 102.71 1.5248 +IC C1* C2* C3* C4* 1.5315 102.71 -36.74 101.19 1.5432 +IC C2* C3* C4* O4* 1.5248 101.19 29.12 105.88 1.4556 +IC C3* C4* O4* C1* 1.5432 105.88 -9.56 110.31 1.4200 +IC N1 C1* C2* C3* 1.4659 114.38 150.08 102.71 1.5248 +IC 1HN N1 C1* C2* 1.0091 111.57 51.56 114.38 1.5315 +IC 2HN N1 C1* C2* 1.0093 110.86 -66.78 114.38 1.5315 +IC H1* C1* C2* C3* 1.1024 109.82 -83.66 102.71 1.5248 +IC C5* C4* O4* C1* 1.5227 107.90 116.96 110.31 1.4200 +IC 1H5 C5* C4* O4* 1.1110 110.65 -60.61 107.90 1.4556 +IC 2H5 C5* C4* O4* 1.1106 110.69 178.86 107.90 1.4556 +IC 3H5 C5* C4* O4* 1.1117 110.22 58.93 107.90 1.4556 +IC H4* C4* O4* C1* 1.1012 107.70 -126.13 110.31 1.4200 +IC 1H2* C2* C3* C4* 1.0992 111.36 -156.17 101.19 1.5432 +IC 2H2* C2* C3* C4* 1.0994 109.88 81.56 101.19 1.5432 +IC O3* C3* C4* O4* 1.4238 112.68 -88.97 105.88 1.4556 +IC H3T O3* C3* C4* 0.9616 105.23 49.32 112.68 1.5432 +IC H3* C3* C4* O4* 1.1016 110.76 146.70 105.88 1.4556 PATC FIRS NONE LAST NONE RESI NIC 1.00 ! oxidized nicotinamide, jjp1/adm jr. @@ -4307,11 +4309,11 @@ RESI ADP -3.00 ! adenosine diphosphate, jjp1/adm jr. ! atom names correspond to pdb nomenclature GROUP -ATOM C4' CN6 0.11 ! H61 H62 -ATOM H4' HN6 0.09 ! \ / -ATOM O4' ON6 -0.40 ! N6 -ATOM C1' CN6B 0.11 ! | -ATOM H1' HN6 0.09 ! C6 +ATOM C4* CN6 0.11 ! 1H6 2H6 +ATOM H4* HN6 0.09 ! \ / +ATOM O4* ON6 -0.40 ! N6 +ATOM C1* CN6B 0.11 ! | +ATOM H1* HN6 0.09 ! C6 GROUP ! // \ ATOM C5 CN5 0.23 ! N1 C5--N7\\ ATOM N7 NN4 -0.63 ! | || C8-H8 @@ -4321,29 +4323,29 @@ GROUP ! \ ATOM N1 NN3A -0.74 ! \ ATOM C2 CN4 0.53 ! \ -ATOM H2 HN3 0.16 ! O3B O1A H5' H4' O4' \ +ATOM H2 HN3 0.16 ! O3B O1A 1H5* H4* O4* \ ATOM N3 NN3A -0.69 ! | | | \ / \ \ -ATOM C4 CN5 0.31 ! O1B=PB-O3A--PA-O5'-C5'---C4' C1' +ATOM C4 CN5 0.31 ! O1B=PB-O3A--PA-O5*-C5*---C4* C1* ATOM C6 CN2 0.43 ! | | | \ / \ -GROUP ! O2B O2A H5'' C3'--C2' H1' +GROUP ! O2B O2A 2H5* C3*--C2* H1* ATOM N6 NN1 -0.80 ! / \ / \ -ATOM H61 HN1 0.40 ! O3' H3' O2' H2'' -ATOM H62 HN1 0.40 ! | | -GROUP ! H3T H2' -ATOM C2' CN6 0.14 ! -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM 1H6 HN1 0.40 ! O3* H3* O2* H2* +ATOM 2H6 HN1 0.40 ! | | +GROUP ! H3T 2HO* +ATOM C2* CN6 0.14 ! +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.14 -ATOM H3' HN6 0.09 -ATOM O3' ON5 -0.66 +ATOM C3* CN6 0.14 +ATOM H3* HN6 0.09 +ATOM O3* ON5 -0.66 ATOM H3T HN5 0.43 GROUP -ATOM C5' CN8 -0.08 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 -ATOM O5' ON2 -0.62 +ATOM C5* CN8 -0.08 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 +ATOM O5* ON2 -0.62 ATOM PA P 1.50 ATOM O1A ON3 -0.82 ATOM O2A ON3 -0.82 @@ -4354,47 +4356,47 @@ ATOM O3B ON3 -0.90 BOND PB O3A PB O1B PB O2B PB O3B O3A PA -BOND PA O1A PA O2A PA O5' O3' H3T -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND PA O1A PA O2A PA O5* O3* H3T +BOND O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' O2' H2' C3' O3' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -IMPH H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 +BOND C2* C3* C2* O2* O2* 2HO* C3* O3* +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 C2 H2 +IMPH 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPH H8 N7 N9 C8 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' +DONO 1H6 N6 +DONO 2H6 N6 +DONO 2HO* O2* ACCE N3 ACCE N7 ACCE N1 ACCE O1A PA ACCE O2A PA -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* ACCE O3A ACCE O3B ACCE O2B ACCE O1B IC PA O3A PB O1B 0.0000 000.00 180.0 000.00 0.0000 -IC C5' O5' PA O1A 0.0000 000.00 60.0 000.00 0.0000 -IC C5' O5' PA O2A 0.0000 000.00 -60.0 000.00 0.0000 +IC C5* O5* PA O1A 0.0000 000.00 60.0 000.00 0.0000 +IC C5* O5* PA O2A 0.0000 000.00 -60.0 000.00 0.0000 IC PA O3A PB O2B 0.0000 000.00 60.0 000.00 0.0000 IC PA O3A PB O3B 0.0000 000.00 -60.0 000.00 0.0000 -IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC PA O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +IC O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +IC C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +IC H3T O3* C3* C4* 0.9650 105.47 38.18 111.98 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +IC C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +IC C3* C2* C1* N9 1.5284 101.97 144.39 113.71 1.4896 +IC O4* C1* N9 C4 1.5251 113.71 -96.00 125.97 1.3703 +IC C1* C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 @@ -4402,21 +4404,21 @@ IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC N1 C6 N6 1H6 1.337 121.2 0.0 119.0 1.01 +IC 1H6 C6 *N6 2H6 1.01 119.0 180.0 119.00 1.01 IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N1 C6 N6 1H6 1.337 119.0 0.0 119.0 1.01 +IC 1H6 C6 *N6 2H6 1.01 119.0 180.0 121.00 1.01 IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +IC C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +IC O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +IC C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +IC C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +IC C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +IC C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +IC C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 PATC FIRS NONE LAST NONE @@ -4424,11 +4426,11 @@ !atom names correspond to pdb nomenclature ! GROUP -ATOM C4' CN6 0.11 ! H61 H62 -ATOM H4' HN6 0.09 ! \ / -ATOM O4' ON6 -0.40 ! N6 -ATOM C1' CN6B 0.11 ! | -ATOM H1' HN6 0.09 ! C6 +ATOM C4* CN6 0.11 ! 1H6 2H6 +ATOM H4* HN6 0.09 ! \ / +ATOM O4* ON6 -0.40 ! N6 +ATOM C1* CN6B 0.11 ! | +ATOM H1* HN6 0.09 ! C6 GROUP ! // \ ATOM C5 CN5 0.23 ! N1 C5--N7\\ ATOM N7 NN4 -0.63 ! | || C8-H8 @@ -4438,29 +4440,29 @@ GROUP ! \ ATOM N1 NN3A -0.74 ! \ ATOM C2 CN4 0.53 ! \ -ATOM H2 HN3 0.16 ! (-)O3G O2B O1A H5' H4' O4' \ +ATOM H2 HN3 0.16 ! (-)O3G O2B O1A 1H5* H4* O4* \ ATOM N3 NN3A -0.69 ! | | | | \ / \ \ -ATOM C4 CN5 0.31 !O1G=PG-O3B-PB-O3A-PA-O5'-C5'---C4' C1' +ATOM C4 CN5 0.31 !O1G=PG-O3B-PB-O3A-PA-O5*-C5*---C4* C1* ATOM C6 CN2 0.43 ! | | | | \ / \ -GROUP ! (-)O2G (-)O1B (-)O2A H5'' C3'--C2' H1' +GROUP ! (-)O2G (-)O1B (-)O2A 2H5* C3*--C2* H1* ATOM N6 NN1 -0.80 ! / \ / \ -ATOM H61 HN1 0.40 ! O3' H3' O2' H2'' -ATOM H62 HN1 0.40 ! | | -GROUP ! H3T H2' -ATOM C2' CN6 0.14 ! -ATOM H2'' HN6 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 +ATOM 1H6 HN1 0.40 ! O3* H3* O2* H2* +ATOM 2H6 HN1 0.40 ! | | +GROUP ! H3T 2HO* +ATOM C2* CN6 0.14 ! +ATOM H2* HN6 0.09 +ATOM O2* ON5 -0.66 +ATOM 2HO* HN5 0.43 GROUP -ATOM C3' CN6 0.14 -ATOM H3' HN6 0.09 -ATOM O3' ON5 -0.66 +ATOM C3* CN6 0.14 +ATOM H3* HN6 0.09 +ATOM O3* ON5 -0.66 ATOM H3T HN5 0.43 GROUP -ATOM C5' CN8 -0.08 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 -ATOM O5' ON2 -0.62 +ATOM C5* CN8 -0.08 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 +ATOM O5* ON2 -0.62 ATOM PA P 1.50 ATOM O1A ON3 -0.82 ATOM O2A ON3 -0.82 @@ -4474,30 +4476,30 @@ ATOM O2G ON3 -0.90 ATOM O3G ON3 -0.90 -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A +BOND O5* C5* O5* PA PA O1A PA O2A PA O3A BOND O3A PB PB O1B PB O2B PB O3B O3B PG BOND PG O1G PG O2G PG O3G -BOND C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C5* C4* C4* O4* C4* C3* O4* C1* +BOND C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 BOND C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 N7 C8 -BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -IMPH H62 C6 H61 N6 N6 N1 C5 C6 H2 N1 N3 C2 +BOND N6 1H6 N6 2H6 C6 C5 C5 N7 N7 C8 +BOND C2* C3* C2* O2* O2* 2HO* C3* O3* O3* H3T +BOND C1* H1* C2* H2* C3* H3* C4* H4* C5* 1H5* +BOND C5* 2H5* C8 H8 C2 H2 +IMPH 2H6 C6 1H6 N6 N6 N1 C5 C6 H2 N1 N3 C2 IMPH H8 N7 N9 C8 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' +DONO 1H6 N6 +DONO 2H6 N6 +DONO 2HO* O2* ACCE N3 ACCE N7 ACCE N1 ACCE O1A PA ACCE O2A PA -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' +ACCE O2* +ACCE O3* +ACCE O4* +ACCE O5* ACCE O3A ACCE O2B ACCE O1B @@ -4508,22 +4510,22 @@ IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000 IC O3A PB O3B PG 0.0000 000.00 180.0 000.00 0.0000 IC PB O3B PG O1G 0.0000 000.00 180.0 000.00 0.0000 -IC C5' O5' PA O1A 0.0000 000.00 60.0 000.00 0.0000 -IC C5' O5' PA O2A 0.0000 000.00 -60.0 000.00 0.0000 +IC C5* O5* PA O1A 0.0000 000.00 60.0 000.00 0.0000 +IC C5* O5* PA O2A 0.0000 000.00 -60.0 000.00 0.0000 IC PA O3A PB O1B 0.0000 000.00 60.0 000.00 0.0000 IC PA O3A PB O2B 0.0000 000.00 -60.0 000.00 0.0000 IC PB O3B PG O2G 0.0000 000.00 60.0 000.00 0.0000 IC PB O3B PG O3G 0.0000 000.00 -60.0 000.00 0.0000 -IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC PA O5* C5* C4* 1.5996 119.00 -151.39 110.04 1.5160 +IC O5* C5* C4* C3* 1.4401 108.83 -179.85 116.10 1.5284 +IC C5* C4* C3* O3* 1.5160 116.10 76.70 115.12 1.4212 +IC H3T O3* C3* C4* 0.9650 105.47 38.18 111.98 1.5386 +IC O4* C3* *C4* C5* 1.4572 104.06 -120.04 116.10 1.5160 +IC C2* C4* *C3* O3* 1.5284 100.16 -124.08 115.12 1.4212 +IC C4* C3* C2* C1* 1.5284 100.16 39.58 102.04 1.5251 +IC C3* C2* C1* N9 1.5284 101.97 144.39 113.71 1.4896 +IC O4* C1* N9 C4 1.5251 113.71 -96.00 125.97 1.3703 +IC C1* C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 @@ -4531,30 +4533,30 @@ IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC N1 C6 N6 1H6 1.337 121.2 0.0 119.0 1.01 +IC 1H6 C6 *N6 2H6 1.01 119.0 180.0 119.00 1.01 IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N1 C6 N6 1H6 1.337 119.0 0.0 119.0 1.01 +IC 1H6 C6 *N6 2H6 1.01 119.0 180.0 121.00 1.01 IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +IC C1* C3* *C2* O2* 1.5284 102.04 -114.67 110.81 1.4212 +IC 2HO* O2* C2* C3* 0.9600 114.97 148.63 111.92 1.5284 +IC O4* C2* *C1* H1* 0.0 0.0 -115.0 0.0 0.0 +IC C1* C3* *C2* H2* 0.0 0.0 115.0 0.0 0.0 +IC C2* C4* *C3* H3* 0.0 0.0 115.0 0.0 0.0 +IC C3* O4* *C4* H4* 0.0 0.0 -115.0 0.0 0.0 +IC C4* O5* *C5* 1H5* 0.0 0.0 -115.0 0.0 0.0 +IC C4* O5* *C5* 2H5* 0.0 0.0 115.0 0.0 0.0 PATC FIRS NONE LAST NONE PRES 5DP -3.00 ! patch to create 5' diphosphate on nucleotides, jjp1/adm jr. ! as in ADP, use in generate statement GROUP -ATOM C5' CN8 -0.08 -ATOM H5' HN7 0.09 -ATOM H5'' HN7 0.09 -ATOM O5' ON2 -0.62 +ATOM C5* CN8 -0.08 +ATOM 1H5* HN7 0.09 +ATOM 2H5* HN7 0.09 +ATOM O5* ON2 -0.62 ATOM P P 1.50 ATOM O1P ON3 -0.82 ATOM O2P ON3 -0.82 @@ -4570,8 +4572,8 @@ ACCE O21 ACCE O22 ACCE O23 -IC C5' O5' P O13 0.0000 000.00 180.0 000.00 0.0000 -IC O5' P O13 P2 0.0000 000.00 180.0 000.00 0.0000 +IC C5* O5* P O13 0.0000 000.00 180.0 000.00 0.0000 +IC O5* P O13 P2 0.0000 000.00 180.0 000.00 0.0000 IC P O13 P2 O21 0.0000 000.00 180.0 000.00 0.0000 IC P O13 P2 O22 0.0000 000.00 60.0 000.00 0.0000 IC P O13 P2 O23 0.0000 000.00 -60.0 000.00 0.0000 @@ -4581,11 +4583,11 @@ ! atom names correspond to pdb nomenclature ! GROUP ! -ATOM AC4' CN6 0.11 ! AH61 AH62 -ATOM AH4' HN6 0.09 ! \ / -ATOM AO4' ON6 -0.40 ! AN6 -ATOM AC1' CN6B 0.11 ! | -ATOM AH1' HN6 0.09 ! AC6 +ATOM AC4* CN6 0.11 ! AH61 AH62 +ATOM AH4* HN6 0.09 ! \ / +ATOM AO4* ON6 -0.40 ! AN6 +ATOM AC1* CN6B 0.11 ! | +ATOM AH1* HN6 0.09 ! AC6 GROUP ! // \ ATOM AC5 CN5 0.23 ! AN1 AC5--AN7\\ ATOM AN7 NN4 -0.63 ! | || AC8-AH8 @@ -4595,56 +4597,56 @@ GROUP ! \ ATOM AN1 NN3A -0.74 ! \ ATOM AC2 CN4 0.53 ! \ -ATOM AH2 HN3 0.16 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AH2 HN3 0.16 ! NO1 AO1 AH5sAH4* AO4* \ ATOM AN3 NN3A -0.69 ! | | | \ / \ \ -ATOM AC4 CN5 0.31 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC4 CN5 0.31 ! NO5*NP-O3--AP-AO5*-AC5*-AC4* AC1* ATOM AC6 CN2 0.43 ! \ | | | \ / \ -GROUP ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +GROUP ! \ NO2 AO2 AH5* AC3*-AC2* AH1* ATOM AN6 NN1 -0.80 ! \ / \ / \ -ATOM AH61 HN1 0.40 ! \ AO3' AH3'AO2'AH2' +ATOM AH61 HN1 0.40 ! \ AO3* AH3*AO2*AH2* ATOM AH62 HN1 0.40 ! \ | | GROUP ! \ AH3T AH2T -ATOM AC2' CN6 0.14 ! \ NH71 -ATOM AH2' HN6 0.09 ! \ \ -ATOM AO2' ON5 -0.66 ! \ NH72-NN7 NH4 +ATOM AC2* CN6 0.14 ! \ NH71 +ATOM AH2* HN6 0.09 ! \ \ +ATOM AO2* ON5 -0.66 ! \ NH72-NN7 NH4 ATOM AH2T HN5 0.43 ! \ \ | GROUP ! \ NC7 NC4 -ATOM AC3' CN6 0.14 ! \ / \ / \ -ATOM AH3' HN6 0.09 ! \ NO7 NC3 NC5-NH5 -ATOM AO3' ON5 -0.66 ! \ | | -ATOM AH3T HN5 0.43 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +ATOM AC3* CN6 0.14 ! \ / \ / \ +ATOM AH3* HN6 0.09 ! \ NO7 NC3 NC5-NH5 +ATOM AO3* ON5 -0.66 ! \ | | +ATOM AH3T HN5 0.43 ! \ NH5s NH4*NO4* NH2-NC2 NC6-NH6 GROUP ! \ | \ / \ \+ / -ATOM AC5' CN8 -0.08 ! NC5'--NC4' NC1'---------NN1 -ATOM AH5' HN7 0.09 ! | \ / \ -ATOM AH5S HN7 0.09 ! NH5' NC3'-NC2'NH1' +ATOM AC5* CN8 -0.08 ! NC5*--NC4* NC1*---------NN1 +ATOM AH5* HN7 0.09 ! | \ / \ +ATOM AH5S HN7 0.09 ! NH5* NC3*-NC2*NH1* ATOM AP P 1.50 ! / \ / \ -ATOM AO1 ON3 -0.82 ! NO3' NH3'NO2'NH2' +ATOM AO1 ON3 -0.82 ! NO3* NH3*NO2*NH2* ATOM AO2 ON3 -0.82 ! | | -ATOM AO5' ON2 -0.62 ! NH3T NH2T +ATOM AO5* ON2 -0.62 ! NH3T NH2T ATOM O3 ON2 -0.68 ATOM NP P 1.50 ATOM NO1 ON3 -0.82 ATOM NO2 ON3 -0.82 -ATOM NO5' ON2 -0.62 -ATOM NC5' CN9 -0.08 +ATOM NO5* ON2 -0.62 +ATOM NC5* CN9 -0.08 ATOM NH5S HN7 0.09 -ATOM NH5' HN7 0.09 +ATOM NH5* HN7 0.09 GROUP -ATOM NC2' CN6 0.14 -ATOM NH2' HN6 0.09 -ATOM NO2' ON5 -0.66 +ATOM NC2* CN6 0.14 +ATOM NH2* HN6 0.09 +ATOM NO2* ON5 -0.66 ATOM NH2T HN5 0.43 GROUP -ATOM NC3' CN6 0.14 -ATOM NH3' HN6 0.09 -ATOM NO3' ON5 -0.66 +ATOM NC3* CN6 0.14 +ATOM NH3* HN6 0.09 +ATOM NO3* ON5 -0.66 ATOM NH3T HN5 0.43 GROUP -ATOM NC1' CN6B 0.11 -ATOM NH1' HN6 0.09 -ATOM NC4' CN6 0.11 -ATOM NH4' HN6 0.09 -ATOM NO4' ON6 -0.40 +ATOM NC1* CN6B 0.11 +ATOM NH1* HN6 0.09 +ATOM NC4* CN6 0.11 +ATOM NH4* HN6 0.09 +ATOM NO4* ON6 -0.40 GROUP ATOM NN1 NN2 -0.07 ATOM NC6 CN3B 0.16 @@ -4665,15 +4667,15 @@ BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 BOND AC6 AN6 AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AN9 AC1* AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* +BOND AO4* AC1* AC1* AH1* AC2* AO2* AO2* AH2T AC2* AH2* +BOND AC3* AH3* AC3* AO3* AO3* AH3T AC4* AH4* AC4* AC5* +BOND AC5* AH5S AC5* AH5* AC5* AO5* AO5* AP AP AO1 BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NP NO5* NO5* NC5* NC5* NH5S NC5* NH5* NC5* NC4* +BOND NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC1* NH1* NC2* NH2* NC2* NO2* NO2* NH2T NC3* NH3* +BOND NC3* NO3* NO3* NH3T NC4* NH4* NC1* NN1 NN1 NC2 BOND NC2 NC3 NC3 NC4 NC4 NC5 NC5 NC6 NC6 NN1 BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 @@ -4688,46 +4690,46 @@ IMPH NH4 NC5 NC3 NC4 NH2 NC3 NN1 NC2 DONO AH61 AN6 DONO AH62 AN6 -DONO AH2T AO2' -DONO AH3T AO3' +DONO AH2T AO2* +DONO AH3T AO3* ACCE AN1 ACCE AN3 ACCE AN7 -ACCE AO4' -ACCE AO2' -ACCE AO3' -ACCE AO5' +ACCE AO4* +ACCE AO2* +ACCE AO3* +ACCE AO5* ACCE AO1 AP ACCE AO2 AP ACCE O3 ACCE NO1 NP ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' +ACCE NO5* +ACCE NO4* +ACCE NO3* +ACCE NO2* ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' +DONO NH2T NO2* +DONO NH3T NO3* DONO NH71 NN7 DONO NH72 NN7 -IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977 -IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836 -IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942 +IC AP O3 NP NO5* 1.4863 65.28 -169.00 98.59 1.5977 +IC AC5* AO5* AP O3 1.4232 127.31 -165.10 103.27 1.4863 +IC AC5* AO5* AP AO2 1.4232 127.31 73.33 111.48 1.4836 +IC AH5S AC5* AC4* AC3* 0.9935 120.00 -58.20 111.58 1.6942 IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756 IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337 -IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942 -IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 +IC AP AO5* AC5* AC4* 1.5901 127.31 121.29 111.63 1.5491 +IC AO1 AP AO5* AC5* 1.5901 127.31 121.29 127.31 1.4232 +IC AO5* AC5* AC4* AC3* 1.4232 111.63 -58.20 111.58 1.6942 +IC AC5* AC4* AC3* AO3* 1.5491 111.58 128.42 114.19 1.4337 +IC AH3T AO3* AC3* AC4* 0.9671 98.77 147.40 114.19 1.6942 +IC AO4* AC3* *AC4 AC5* 1.8868 112.95 -118.10 111.58 1.5491 +IC AC2* AC4* *AC3* AO3* 1.5097 93.22 -117.72 114.19 1.4337 +IC AC4* AC3* AC2* AC1* 1.6942 93.22 -12.93 117.82 1.5415 +IC AC3* AC2* AC1* AN9 1.5097 117.82 135.56 115.01 1.4847 +IC AO4* AC1* AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 +IC AC1* AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282 IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782 IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146 @@ -4742,37 +4744,37 @@ IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962 IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928 -IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294 -IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097 -IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097 -IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105 -IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999 -IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110 -IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636 -IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977 -IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977 -IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100 -IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270 -IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110 -IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110 -IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110 -IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110 -IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110 -IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 -IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270 -IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160 -IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 +IC AC1* AC3* *AC2 AO2* 1.5415 117.82 -145.06 114.13 1.4294 +IC AH2* AO2* AC2* AC3* 2.0386 31.12 -93.63 114.13 1.5097 +IC AH2T AO2* AC2* AC3* 0.9953 99.36 -93.63 114.13 1.5097 +IC AO4* AC2* *AC1* AH1* 1.3646 120.77 -114.99 109.65 1.1105 +IC AC1* AC3* *AC2 AH2* 1.5415 117.82 108.23 86.44 1.0999 +IC AC2* AC4* *AC3* AH3* 1.5097 93.22 117.28 111.94 1.1110 +IC AC3* AO4* *AC4 AH4* 1.6942 112.95 -140.26 57.99 1.0000 +IC AC4* AO5* *AC5 AH5* 1.5491 111.63 -123.75 111.23 1.1111 +IC AC4* AO5* *AC5 AH5* 1.5491 111.63 -123.75 111.23 1.1111 +IC NC5* NO5* NP NO2 1.4451 128.40 -49.72 108.83 1.4636 +IC NH5S NC5* NO5* NP 1.1110 109.50 115.00 128.40 1.5977 +IC NH5* NC5* NO5* NP 1.1110 109.50 -115.00 128.40 1.5977 +IC NP NO5* NC5* NC4* 1.5977 128.40 0.00 110.10 1.5160 +IC NO5* NC5* NC4* NC3* 1.4451 110.10 0.00 108.50 1.5160 +IC NC5* NC4* NC3* NC2* 1.5160 108.50 0.00 111.00 1.5160 +IC NC4* NC3* NC2* NC1* 1.5160 111.00 0.00 105.50 1.5270 +IC NC3* NC2* NC1* NO4* 1.5160 105.50 0.00 105.00 1.4100 +IC NC2* NC1* NO4* NC4* 1.5270 105.00 0.00 117.86 1.4712 +IC NO2* NC2* NC1* NO4* 1.4200 110.10 180.00 105.00 1.4100 +IC NH2T NO2* NC2* NC1* 0.9600 106.00 180.00 110.10 1.5270 +IC NO4* NC2* *NC1* NH1* 1.4100 105.00 -115.00 110.10 1.1110 +IC NC1* NC3* *NC2 NH2* 1.5270 105.50 115.00 110.10 1.1110 +IC NC2* NC4* *NC3 NH3* 1.5160 111.00 115.00 110.10 1.1110 +IC NC3* NO4* *NC4 NH4* 1.5160 100.64 -115.00 107.24 1.1110 +IC NC4* NO5* *NC5 NH5* 1.5160 110.10 -115.00 109.50 1.1110 +IC NC4* NO5* *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 +IC NC3* NC2* NC1* NN1 1.5160 105.50 0.00 113.70 1.4800 +IC NO3* NC3* NC2* NC1* 1.4200 110.10 180.00 105.50 1.5270 +IC NH3T NO3* NC3* NC2* 0.9600 106.00 180.00 110.10 1.5160 +IC NC2* NC1* NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 +IC NC1* NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600 IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600 IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500 @@ -4793,11 +4795,11 @@ ! atom names correspond to pdb nomenclature ! GROUP ! -ATOM AC4' CN6 0.11 ! AH61 AH62 -ATOM AH4' HN6 0.09 ! \ / -ATOM AO4' ON6 -0.40 ! AN6 -ATOM AC1' CN6B 0.11 ! | -ATOM AH1' HN6 0.09 ! AC6 +ATOM AC4* CN6 0.11 ! AH61 AH62 +ATOM AH4* HN6 0.09 ! \ / +ATOM AO4* ON6 -0.40 ! AN6 +ATOM AC1* CN6B 0.11 ! | +ATOM AH1* HN6 0.09 ! AC6 GROUP ! // \ ATOM AC5 CN5 0.23 ! AN1 AC5--AN7\\ ATOM AN7 NN4 -0.63 ! | || AC8-AH8 @@ -4807,56 +4809,56 @@ GROUP ! \ ATOM AN1 NN3A -0.74 ! \ ATOM AC2 CN4 0.53 ! \ -ATOM AH2 HN3 0.16 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AH2 HN3 0.16 ! NO1 AO1 AH5sAH4* AO4* \ ATOM AN3 NN3A -0.69 ! | | | \ / \ \ -ATOM AC4 CN5 0.31 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC4 CN5 0.31 ! NO5*NP-O3--AP-AO5*-AC5*-AC4* AC1* ATOM AC6 CN2 0.43 ! \ | | | \ / \ -GROUP ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +GROUP ! \ NO2 AO2 AH5* AC3*-AC2* AH1* ATOM AN6 NN1 -0.80 ! \ / \ / \ -ATOM AH61 HN1 0.40 ! \ AO3' AH3'AO2'AH2' +ATOM AH61 HN1 0.40 ! \ AO3* AH3*AO2*AH2* ATOM AH62 HN1 0.40 ! \ | | GROUP ! \ AH3T AH2T -ATOM AC2' CN6 0.14 ! \ NH71 -ATOM AH2' HN6 0.09 ! \ \ -ATOM AO2' ON5 -0.66 ! \ NH72-NN7 NH4 NH42 +ATOM AC2* CN6 0.14 ! \ NH71 +ATOM AH2* HN6 0.09 ! \ \ +ATOM AO2* ON5 -0.66 ! \ NH72-NN7 NH4 NH42 ATOM AH2T HN5 0.43 ! \ \ \ / GROUP ! \ NC7 NC4 -ATOM AC3' CN6 0.14 ! \ / \ / \ -ATOM AH3' HN6 0.09 ! \ NO7 NC3 NC5-NH5 -ATOM AO3' ON5 -0.66 ! \ | | -ATOM AH3T HN5 0.43 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +ATOM AC3* CN6 0.14 ! \ / \ / \ +ATOM AH3* HN6 0.09 ! \ NO7 NC3 NC5-NH5 +ATOM AO3* ON5 -0.66 ! \ | | +ATOM AH3T HN5 0.43 ! \ NH5s NH4*NO4* NH2-NC2 NC6-NH6 GROUP ! \ | \ / \ \ / -ATOM AC5' CN8 -0.08 ! NC5'--NC4' NC1'---------NN1 -ATOM AH5' HN7 0.09 ! | \ / \ -ATOM AH5S HN7 0.09 ! NH5' NC3'-NC2'NH1' +ATOM AC5* CN8 -0.08 ! NC5*--NC4* NC1*---------NN1 +ATOM AH5* HN7 0.09 ! | \ / \ +ATOM AH5S HN7 0.09 ! NH5* NC3*-NC2*NH1* ATOM AP P 1.50 ! / \ / \ -ATOM AO1 ON3 -0.82 ! NO3' NH3'NO2'NH2' +ATOM AO1 ON3 -0.82 ! NO3* NH3*NO2*NH2* ATOM AO2 ON3 -0.82 ! | | -ATOM AO5' ON2 -0.62 ! NH3T NH2T +ATOM AO5* ON2 -0.62 ! NH3T NH2T ATOM O3 ON2 -0.68 ATOM NP P 1.50 ATOM NO1 ON3 -0.82 ATOM NO2 ON3 -0.82 -ATOM NO5' ON2 -0.62 -ATOM NC5' CN9 -0.08 +ATOM NO5* ON2 -0.62 +ATOM NC5* CN9 -0.08 ATOM NH5S HN7 0.09 -ATOM NH5' HN7 0.09 +ATOM NH5* HN7 0.09 GROUP -ATOM NC2' CN6 0.14 -ATOM NH2' HN6 0.09 -ATOM NO2' ON5 -0.66 +ATOM NC2* CN6 0.14 +ATOM NH2* HN6 0.09 +ATOM NO2* ON5 -0.66 ATOM NH2T HN5 0.43 GROUP -ATOM NC3' CN6 0.14 -ATOM NH3' HN6 0.09 -ATOM NO3' ON5 -0.66 +ATOM NC3* CN6 0.14 +ATOM NH3* HN6 0.09 +ATOM NO3* ON5 -0.66 ATOM NH3T HN5 0.43 GROUP -ATOM NC1' CN6B 0.11 -ATOM NH1' HN6 0.09 -ATOM NC4' CN6 0.11 -ATOM NH4' HN6 0.09 -ATOM NO4' ON6 -0.40 +ATOM NC1* CN6B 0.11 +ATOM NH1* HN6 0.09 +ATOM NC4* CN6 0.11 +ATOM NH4* HN6 0.09 +ATOM NO4* ON6 -0.40 GROUP ATOM NN1 NN2 -0.27 !N2 ATOM NC6 CN3C -0.06 !C3 @@ -4878,15 +4880,15 @@ BOND AN1 AC2 AC2 AN3 AN3 AC4 AC4 AC5 AC5 AC6 BOND AC6 AN6 AC6 AN1 AC5 AN7 AN7 AC8 AC8 AN9 BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AN9 AC1* AC1* AC2* AC2* AC3* AC3* AC4* AC4* AO4* +BOND AO4* AC1* AC1* AH1* AC2* AO2* AO2* AH2T AC2* AH2* +BOND AC3* AH3* AC3* AO3* AO3* AH3T AC4* AH4* AC4* AC5* +BOND AC5* AH5S AC5* AH5* AC5* AO5* AO5* AP AP AO1 BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NP NO5* NO5* NC5* NC5* NH5S NC5* NH5* NC5* NC4* +BOND NC4* NO4* NO4* NC1* NC1* NC2* NC2* NC3* NC3* NC4* +BOND NC1* NH1* NC2* NH2* NC2* NO2* NO2* NH2T NC3* NH3* +BOND NC3* NO3* NO3* NH3T NC4* NH4* NC1* NN1 NN1 NC2 BOND NC2 NC3 NC3 NC4 NC4 NC5 NC5 NC6 NC6 NN1 BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 @@ -4901,46 +4903,46 @@ IMPH NH4 NC5 NC3 NC4 NH2 NC3 NN1 NC2 DONO AH61 AN6 DONO AH62 AN6 -DONO AH2T AO2' -DONO AH3T AO3' +DONO AH2T AO2* +DONO AH3T AO3* ACCE AN1 ACCE AN3 ACCE AN7 -ACCE AO4' -ACCE AO2' -ACCE AO3' -ACCE AO5' +ACCE AO4* +ACCE AO2* +ACCE AO3* +ACCE AO5* ACCE AO1 AP ACCE AO2 AP ACCE O3 ACCE NO1 NP ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' +ACCE NO5* +ACCE NO4* +ACCE NO3* +ACCE NO2* ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' +DONO NH2T NO2* +DONO NH3T NO3* DONO NH71 NN7 DONO NH72 NN7 -IC AP O3 NP NO5' 1.5477 110.11 175.47 98.59 1.5945 -IC AC5' AO5' AP O3 1.4379 124.23 -120.69 96.29 1.5477 -IC AC5' AO5' AP AO2 1.4379 124.23 -4.20 104.25 1.4838 -IC AH5S AC5' AC4' AC3' 1.1127 107.45 -172.00 111.64 1.5309 +IC AP O3 NP NO5* 1.5477 110.11 175.47 98.59 1.5945 +IC AC5* AO5* AP O3 1.4379 124.23 -120.69 96.29 1.5477 +IC AC5* AO5* AP AO2 1.4379 124.23 -4.20 104.25 1.4838 +IC AH5S AC5* AC4* AC3* 1.1127 107.45 -172.00 111.64 1.5309 IC AP O3 NP NO1 1.5477 110.11 63.14 114.14 1.4739 IC AP O3 NP NO2 1.5477 110.11 -73.96 111.08 1.4835 -IC AP AO5' AC5' AC4' 1.5968 124.23 104.17 111.45 1.5366 -IC AO1 AP AO5' AC5' 1.4736 106.06 122.59 124.23 1.4379 -IC AO5' AC5' AC4' AC3' 1.4379 111.45 -54.02 111.64 1.5309 -IC AC5' AC4' AC3' AO3' 1.5366 111.64 117.91 108.23 1.4176 -IC AH3T AO3' AC3' AC4' 0.9780 101.86 -77.83 108.23 1.5309 -IC AO4' AC3' *AC4 AC5' 3.7210 30.68 12.44 22.46 6.0953 -IC AC2' AC4' *AC3' AO3' 1.5171 107.22 -123.00 108.23 1.4176 -IC AC4' AC3' AC2' AC1' 1.5309 107.22 -27.93 98.01 1.5397 -IC AC3' AC2' AC1' AN9 1.5171 98.01 168.03 114.25 1.4756 -IC AO4' AC1' AN9 AC4 1.4308 112.85 -160.05 123.87 1.3958 -IC AC1' AC4 *AN9 AC8 1.4756 123.87 160.62 105.30 1.3614 +IC AP AO5* AC5* AC4* 1.5968 124.23 104.17 111.45 1.5366 +IC AO1 AP AO5* AC5* 1.4736 106.06 122.59 124.23 1.4379 +IC AO5* AC5* AC4* AC3* 1.4379 111.45 -54.02 111.64 1.5309 +IC AC5* AC4* AC3* AO3* 1.5366 111.64 117.91 108.23 1.4176 +IC AH3T AO3* AC3* AC4* 0.9780 101.86 -77.83 108.23 1.5309 +IC AO4* AC3* *AC4 AC5* 3.7210 30.68 12.44 22.46 6.0953 +IC AC2* AC4* *AC3* AO3* 1.5171 107.22 -123.00 108.23 1.4176 +IC AC4* AC3* AC2* AC1* 1.5309 107.22 -27.93 98.01 1.5397 +IC AC3* AC2* AC1* AN9 1.5171 98.01 168.03 114.25 1.4756 +IC AO4* AC1* AN9 AC4 1.4308 112.85 -160.05 123.87 1.3958 +IC AC1* AC4 *AN9 AC8 1.4756 123.87 160.62 105.30 1.3614 IC AC4 AN9 AC8 AN7 1.3958 105.30 2.73 114.72 1.3222 IC AC8 AN9 AC4 AC5 1.3614 105.30 -0.85 105.33 1.3777 IC AC8 AN7 AC5 AC6 1.3222 102.89 -175.73 131.43 1.4163 @@ -4955,37 +4957,37 @@ IC AH61 AC6 *AN6 AH62 0.9932 115.89 -173.48 118.52 0.9961 IC AN9 AN7 *AC8 AH8 1.3614 114.72 173.63 127.58 1.0942 IC AN1 AN3 *AC2 AH2 1.3330 128.86 179.26 114.95 1.0940 -IC AC1' AC3' *AC2 AO2' 4.3577 16.73 79.16 23.49 5.5426 -IC AH2' AO2' AC2' AC3' 2.0992 29.77 125.89 110.79 1.5171 -IC AH2T AO2' AC2' AC3' 0.9759 105.90 7.59 110.79 1.5171 -IC AO4' AC2' *AC1' AH1' 1.4308 104.32 -114.05 107.95 1.1153 -IC AC1' AC3' *AC2 AH2' 4.3577 16.73 138.52 14.56 4.3331 -IC AC2' AC4' *AC3' AH3' 1.5171 107.22 118.77 114.33 1.1023 -IC AC3' AO4' *AC4 AH4' 4.6236 30.68 55.38 18.92 5.2267 -IC AC4' AO5' *AC5 AH5' 5.8410 8.40 125.34 12.50 6.6777 -IC AC4' AO5' *AC5 AH5' 5.8410 8.40 125.34 12.50 6.6777 -IC NC5' NO5' NP NO2 1.4351 125.31 34.31 105.69 1.4835 -IC NH5S NC5' NO5' NP 1.1087 111.20 -6.79 125.31 1.5945 -IC NH5' NC5' NO5' NP 1.1115 107.95 108.24 125.31 1.5945 -IC NP NO5' NC5' NC4' 1.5945 125.31 -133.06 113.61 1.5644 -IC NO5' NC5' NC4' NC3' 1.4351 113.61 37.01 114.92 1.5111 -IC NC5' NC4' NC3' NC2' 1.5644 114.92 71.49 99.06 1.5369 -IC NC4' NC3' NC2' NC1' 1.5111 99.06 54.76 97.08 1.5500 -IC NC3' NC2' NC1' NO4' 1.5369 97.08 -39.12 103.14 1.4628 -IC NC2' NC1' NO4' NC4' 1.5500 103.14 9.47 109.09 1.4960 -IC NO2' NC2' NC1' NO4' 1.4207 114.02 -166.39 103.14 1.4628 -IC NH2T NO2' NC2' NC1' 0.9638 100.52 -89.37 114.02 1.5500 -IC NO4' NC2' *NC1' NH1' 1.4628 103.14 -111.22 105.40 1.1096 -IC NC1' NC3' *NC2 NH2' 2.4663 46.96 -41.97 34.01 3.9460 -IC NC2' NC4' *NC3 NH3' 3.9136 23.54 -115.76 16.12 3.6674 -IC NC3' NO4' *NC4 NH4' 5.4003 24.61 -39.21 14.97 6.7904 -IC NC4' NO5' *NC5 NH5' 5.9665 13.65 -41.47 15.17 7.7670 -IC NC4' NO5' *NC5 NH5S 5.9665 13.65 -87.41 13.92 6.7251 -IC NC3' NC2' NC1' NN1 1.5369 97.08 88.64 116.58 1.5502 -IC NO3' NC3' NC2' NC1' 1.4176 119.76 -172.52 97.08 1.5500 -IC NH3T NO3' NC3' NC2' 0.9717 103.61 17.81 119.76 1.5369 -IC NC2' NC1' NN1 NC2 1.5500 116.58 -19.65 116.34 1.3499 -IC NC1' NN1 NC2 NC3 1.5502 116.34 134.66 130.57 1.3607 +IC AC1* AC3* *AC2 AO2* 4.3577 16.73 79.16 23.49 5.5426 +IC AH2* AO2* AC2* AC3* 2.0992 29.77 125.89 110.79 1.5171 +IC AH2T AO2* AC2* AC3* 0.9759 105.90 7.59 110.79 1.5171 +IC AO4* AC2* *AC1* AH1* 1.4308 104.32 -114.05 107.95 1.1153 +IC AC1* AC3* *AC2 AH2* 4.3577 16.73 138.52 14.56 4.3331 +IC AC2* AC4* *AC3* AH3* 1.5171 107.22 118.77 114.33 1.1023 +IC AC3* AO4* *AC4 AH4* 4.6236 30.68 55.38 18.92 5.2267 +IC AC4* AO5* *AC5 AH5* 5.8410 8.40 125.34 12.50 6.6777 +IC AC4* AO5* *AC5 AH5* 5.8410 8.40 125.34 12.50 6.6777 +IC NC5* NO5* NP NO2 1.4351 125.31 34.31 105.69 1.4835 +IC NH5S NC5* NO5* NP 1.1087 111.20 -6.79 125.31 1.5945 +IC NH5* NC5* NO5* NP 1.1115 107.95 108.24 125.31 1.5945 +IC NP NO5* NC5* NC4* 1.5945 125.31 -133.06 113.61 1.5644 +IC NO5* NC5* NC4* NC3* 1.4351 113.61 37.01 114.92 1.5111 +IC NC5* NC4* NC3* NC2* 1.5644 114.92 71.49 99.06 1.5369 +IC NC4* NC3* NC2* NC1* 1.5111 99.06 54.76 97.08 1.5500 +IC NC3* NC2* NC1* NO4* 1.5369 97.08 -39.12 103.14 1.4628 +IC NC2* NC1* NO4* NC4* 1.5500 103.14 9.47 109.09 1.4960 +IC NO2* NC2* NC1* NO4* 1.4207 114.02 -166.39 103.14 1.4628 +IC NH2T NO2* NC2* NC1* 0.9638 100.52 -89.37 114.02 1.5500 +IC NO4* NC2* *NC1* NH1* 1.4628 103.14 -111.22 105.40 1.1096 +IC NC1* NC3* *NC2 NH2* 2.4663 46.96 -41.97 34.01 3.9460 +IC NC2* NC4* *NC3 NH3* 3.9136 23.54 -115.76 16.12 3.6674 +IC NC3* NO4* *NC4 NH4* 5.4003 24.61 -39.21 14.97 6.7904 +IC NC4* NO5* *NC5 NH5* 5.9665 13.65 -41.47 15.17 7.7670 +IC NC4* NO5* *NC5 NH5S 5.9665 13.65 -87.41 13.92 6.7251 +IC NC3* NC2* NC1* NN1 1.5369 97.08 88.64 116.58 1.5502 +IC NO3* NC3* NC2* NC1* 1.4176 119.76 -172.52 97.08 1.5500 +IC NH3T NO3* NC3* NC2* 0.9717 103.61 17.81 119.76 1.5369 +IC NC2* NC1* NN1 NC2 1.5500 116.58 -19.65 116.34 1.3499 +IC NC1* NN1 NC2 NC3 1.5502 116.34 134.66 130.57 1.3607 IC NN1 NC2 NC3 NC4 1.3499 130.57 5.82 111.74 1.5356 IC NC2 NC3 NC4 NC5 1.3607 111.74 -1.05 119.26 1.5319 IC NC3 NC4 NC5 NC6 1.5356 119.26 -1.26 113.69 1.3745