Mercurial > repos > marpiech > norwich_docking_tools
diff galaxy-tools/test-data/rdock/1nem_rdock.mol2 @ 2:0faa03a92843 draft default tip
Uploaded
| author | dzesikah |
|---|---|
| date | Fri, 26 Aug 2016 10:19:49 -0400 |
| parents | ad4bc82457e5 |
| children |
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--- a/galaxy-tools/test-data/rdock/1nem_rdock.mol2 Fri Aug 26 09:55:15 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1582 +0,0 @@ -@<TRIPOS>MOLECULE -1NEM.A -744 803 23 0 0 -BIOPOLYMER -USER_CHARGES - - -@<TRIPOS>ATOM - 1 O5' 4.7460 15.2970 -9.5070 O.3 1 G5_4 -0.6800 BACKBONE - 2 HO5' 4.0460 15.1580 -10.1580 H 1 G5_4 0.4000 - 3 C5' 4.1720 16.1450 -8.5140 C.3 1 G5_4 0.1200 BACKBONE - 4 C4' 4.9570 16.0660 -7.1940 C.3 1 G5_4 0.2000 BACKBONE - 5 O4' 4.4250 17.0320 -6.2290 O.3 1 G5_4 -0.5600 - 6 C3' 4.8270 14.7290 -6.4540 C.3 1 G5_4 0.2000 BACKBONE - 7 O3' 5.6330 13.6980 -7.0410 O.3 1 G5_4 -0.5512 BACKBONE - 8 C2' 5.1950 15.1160 -5.0130 C.3 1 G5_4 0.2000 - 9 O2' 6.6050 15.1930 -4.7900 O.3 1 G5_4 -0.6800 - 10 HO2' 6.7984 14.4889 -4.1603 H 1 G5_4 0.4000 - 11 C1' 4.5330 16.5070 -4.8910 C.3 1 G5_4 0.4556 - 12 N9 3.1770 16.5250 -4.2520 N.pl3 1 G5_4 0.0476 - 13 C8 1.9490 16.4030 -4.8450 C.2 1 G5_4 0.0365 - 14 N7 0.9320 16.4630 -4.0240 N.2 1 G5_4 -0.5653 - 15 C5 1.4990 16.6270 -2.7880 C.2 1 G5_4 0.1412 - 16 C6 0.8630 16.7470 -1.5420 C.2 1 G5_4 0.7160 - 17 O6 -0.3580 16.7180 -1.3500 O.2 1 G5_4 -0.5700 - 18 N1 1.8000 16.9090 -0.4950 N.am 1 G5_4 -0.4900 - 19 C2 3.1870 16.9490 -0.6310 C.2 1 G5_4 0.5600 - 20 N2 3.8300 17.1190 0.5470 N.pl3 1 G5_4 -0.8500 - 21 N3 3.7710 16.8300 -1.8480 N.2 1 G5_4 -0.5760 - 22 C4 2.8930 16.6720 -2.8780 C.2 1 G5_4 -0.0256 - 23 H5' 3.1120 15.8520 -8.3550 H 1 G5_4 0.0800 - 24 H5'' 4.1910 17.1880 -8.8980 H 1 G5_4 0.0800 - 25 H4' 6.0250 16.3240 -7.3680 H 1 G5_4 0.0800 - 26 H3' 3.7510 14.4250 -6.4640 H 1 G5_4 0.0800 - 27 H2' 4.7690 14.4120 -4.2780 H 1 G5_4 0.0800 - 28 H1' 5.2090 17.1600 -4.3060 H 1 G5_4 0.0800 - 29 H8 1.8910 16.2730 -5.9250 H 1 G5_4 0.1500 - 30 H1 1.3940 17.0030 0.4270 H 1 G5_4 0.3700 - 31 H21 3.3080 17.1950 1.4020 H 1 G5_4 0.4000 - 32 H22 4.8280 17.1550 0.5420 H 1 G5_4 0.4000 - 33 P 5.3830 12.1570 -6.7190 P.3 2 G5 1.4424 BACKBONE - 34 OP1 5.8690 11.3550 -7.8620 O.co2 2 G5 -0.9500 BACKBONE - 35 OP2 3.9730 11.9590 -6.2990 O.co2 2 G5 -0.9500 BACKBONE - 36 O5' 6.3610 11.9450 -5.4800 O.3 2 G5 -0.5512 BACKBONE - 37 C5' 6.1080 10.9480 -4.4870 C.3 2 G5 0.1200 BACKBONE - 38 C4' 6.5680 11.4070 -3.0800 C.3 2 G5 0.2000 BACKBONE - 39 O4' 6.0690 12.7570 -2.7770 O.3 2 G5 -0.5600 - 40 C3' 6.0170 10.5140 -1.9530 C.3 2 G5 0.2000 BACKBONE - 41 O3' 6.9200 9.4420 -1.6390 O.3 2 G5 -0.5512 BACKBONE - 42 C2' 5.7430 11.4940 -0.7960 C.3 2 G5 0.2000 - 43 O2' 6.8870 11.7390 0.0230 O.3 2 G5 -0.6800 - 44 HO2' 7.1990 10.8620 0.2690 H 2 G5 0.4000 - 45 C1' 5.3330 12.7750 -1.5530 C.3 2 G5 0.4556 - 46 N9 3.8770 12.9500 -1.8580 N.pl3 2 G5 0.0476 - 47 C8 3.2200 12.8280 -3.0530 C.2 2 G5 0.0365 - 48 N7 1.9340 13.0530 -3.0000 N.2 2 G5 -0.5653 - 49 C5 1.6960 13.3480 -1.6850 C.2 2 G5 0.1412 - 50 C6 0.4810 13.6670 -1.0700 C.2 2 G5 0.7160 - 51 O6 -0.6140 13.7290 -1.6390 O.2 2 G5 -0.5700 - 52 N1 0.6460 13.9130 0.3130 N.am 2 G5 -0.4900 - 53 C2 1.8510 13.8500 1.0150 C.2 2 G5 0.5600 - 54 N2 1.7040 14.1260 2.3260 N.pl3 2 G5 -0.8500 - 55 N3 3.0070 13.5400 0.3930 N.2 2 G5 -0.5760 - 56 C4 2.8740 13.3010 -0.9380 C.2 2 G5 -0.0256 - 57 H5' 6.6560 10.0180 -4.7550 H 2 G5 0.0800 - 58 H5'' 5.0230 10.6920 -4.4370 H 2 G5 0.0800 - 59 H4' 7.6760 11.4660 -3.0360 H 2 G5 0.0800 - 60 H3' 5.0250 10.1080 -2.2700 H 2 G5 0.0800 - 61 H2' 4.9220 11.1320 -0.1480 H 2 G5 0.0800 - 62 H1' 5.6550 13.6510 -0.9590 H 2 G5 0.0800 - 63 H8 3.7860 12.5740 -3.9480 H 2 G5 0.1500 - 64 H1 -0.1990 14.1450 0.8180 H 2 G5 0.3700 - 65 H22 0.7990 14.3470 2.6950 H 2 G5 0.4000 - 66 H21 2.5060 14.1140 2.9190 H 2 G5 0.4000 - 67 P 6.4210 8.0780 -0.9900 P.3 3 A6 1.4424 BACKBONE - 68 OP1 7.5250 7.0940 -1.0380 O.co2 3 A6 -0.9500 BACKBONE - 69 OP2 5.1270 7.6730 -1.6010 O.co2 3 A6 -0.9500 BACKBONE - 70 O5' 6.2070 8.5400 0.5220 O.3 3 A6 -0.5512 BACKBONE - 71 C5' 5.1870 7.9510 1.3230 C.3 3 A6 0.1200 BACKBONE - 72 C4' 4.9420 8.7520 2.6220 C.3 3 A6 0.2000 BACKBONE - 73 O4' 4.4250 10.0960 2.3290 O.3 3 A6 -0.5600 - 74 C3' 3.8790 8.0910 3.5090 C.3 3 A6 0.2000 BACKBONE - 75 O3' 4.5080 7.2010 4.4440 O.3 3 A6 -0.5512 BACKBONE - 76 C2' 3.1200 9.2680 4.1460 C.3 3 A6 0.2000 - 77 O2' 3.7200 9.7110 5.3650 O.3 3 A6 -0.6800 - 78 HO2' 3.8560 8.9010 5.8650 H 3 A6 0.4000 - 79 C1' 3.2170 10.3690 3.0590 C.3 3 A6 0.4556 - 80 N9 2.0850 10.5130 2.0740 N.pl3 3 A6 0.0476 - 81 C8 2.1320 10.4050 0.7050 C.2 3 A6 0.0365 - 82 N7 0.9910 10.6010 0.0950 N.2 3 A6 -0.5653 - 83 C5 0.1080 10.8780 1.1080 C.ar 3 A6 0.2272 - 84 C6 -1.2680 11.1730 1.0460 C.ar 3 A6 0.4100 - 85 N6 -1.8910 11.2070 -0.1680 N.pl3 3 A6 -0.9000 - 86 N1 -1.8770 11.4060 2.2490 N.ar 3 A6 -0.6200 - 87 C2 -1.1620 11.3420 3.3800 C.ar 3 A6 0.4700 - 88 N3 0.1350 11.0710 3.5440 N.ar 3 A6 -0.5670 - 89 C4 0.7330 10.8410 2.3480 C.ar 3 A6 0.1054 - 90 H5' 5.4940 6.9160 1.5940 H 3 A6 0.0800 - 91 H5'' 4.2270 7.8960 0.7550 H 3 A6 0.0800 - 92 H4' 5.8950 8.8880 3.1770 H 3 A6 0.0800 - 93 H3' 3.1450 7.5460 2.8640 H 3 A6 0.0800 - 94 H2' 2.0650 9.0050 4.3530 H 3 A6 0.0800 - 95 H1' 3.3390 11.3480 3.5670 H 3 A6 0.0800 - 96 H8 3.0820 10.1750 0.2160 H 3 A6 0.1500 - 97 H62 -2.8730 11.4230 -0.2290 H 3 A6 0.4000 - 98 H61 -1.3550 11.0330 -0.9950 H 3 A6 0.4000 - 99 H2 -1.7190 11.5350 4.3000 H 3 A6 0.1500 -100 P 3.8860 5.8230 4.9110 P.3 4 C7 1.4424 BACKBONE -101 OP1 4.9260 5.0080 5.5820 O.co2 4 C7 -0.9500 BACKBONE -102 OP2 3.1910 5.1620 3.7780 O.co2 4 C7 -0.9500 BACKBONE -103 O5' 2.8420 6.3190 6.0020 O.3 4 C7 -0.5512 BACKBONE -104 C5' 1.5830 5.6710 6.1670 C.3 4 C7 0.1200 BACKBONE -105 C4' 0.5510 6.5960 6.8380 C.3 4 C7 0.2000 BACKBONE -106 O4' 0.3930 7.8360 6.0710 O.3 4 C7 -0.5600 -107 C3' -0.8520 5.9790 6.8780 C.3 4 C7 0.2000 BACKBONE -108 O3' -1.0590 5.2200 8.0820 O.3 4 C7 -0.5512 BACKBONE -109 C2' -1.7860 7.1920 6.7490 C.3 4 C7 0.2000 -110 O2' -1.9850 7.8440 8.0060 O.3 4 C7 -0.6800 -111 HO2' -1.7640 7.1650 8.6540 H 4 C7 0.4000 -112 C1' -0.9850 8.1040 5.7770 C.3 4 C7 0.5001 -113 N1 -1.2650 7.9890 4.2780 N.am 4 C7 -0.4691 -114 C2 -2.5950 8.2820 3.7750 C.2 4 C7 0.8410 -115 O2 -3.5400 8.5980 4.5230 O.2 4 C7 -0.5700 -116 N3 -2.8130 8.1910 2.4160 N.2 4 C7 -0.6610 -117 C4 -1.8320 7.8570 1.5490 C.2 4 C7 0.4856 -118 N4 -2.0950 7.7780 0.2180 N.pl3 4 C7 -0.8500 -119 C5 -0.5060 7.5810 2.0280 C.2 4 C7 -0.1356 -120 C6 -0.2720 7.6570 3.3460 C.2 4 C7 -0.0410 -121 H5' 1.7190 4.7690 6.8060 H 4 C7 0.0800 -122 H5'' 1.1710 5.3450 5.1820 H 4 C7 0.0800 -123 H4' 0.8950 6.8880 7.8550 H 4 C7 0.0800 -124 H3' -1.0100 5.3540 5.9650 H 4 C7 0.0800 -125 H2' -2.7700 6.8990 6.3340 H 4 C7 0.0800 -126 H1' -1.1300 9.1700 6.0590 H 4 C7 0.0800 -127 H42 -3.0250 7.9890 -0.0900 H 4 C7 0.4000 -128 H41 -1.3740 7.5390 -0.4300 H 4 C7 0.4000 -129 H5 0.2840 7.3130 1.3270 H 4 C7 0.1500 -130 H6 0.7290 7.4490 3.7200 H 4 C7 0.1500 -131 P -1.6200 3.7320 8.0690 P.3 5 U8 1.4424 BACKBONE -132 OP1 -1.6420 3.2400 9.4660 O.co2 5 U8 -0.9500 BACKBONE -133 OP2 -0.8510 2.9280 7.0840 O.co2 5 U8 -0.9500 BACKBONE -134 O5' -3.1060 3.9270 7.5280 O.3 5 U8 -0.5512 BACKBONE -135 C5' -4.1450 4.3940 8.4000 C.3 5 U8 0.1200 BACKBONE -136 C4' -5.5190 4.5500 7.7020 C.3 5 U8 0.2000 BACKBONE -137 O4' -5.4680 5.5890 6.6670 O.3 5 U8 -0.5600 -138 C3' -6.0070 3.3090 6.9500 C.3 5 U8 0.2000 BACKBONE -139 O3' -6.5410 2.2900 7.8090 O.3 5 U8 -0.5512 BACKBONE -140 C2' -6.9820 3.8870 5.9160 C.3 5 U8 0.2000 -141 O2' -8.3000 4.0970 6.4190 O.3 5 U8 -0.6800 -142 HO2' -8.8604 3.5044 5.9056 H 5 U8 0.4000 -143 C1' -6.3090 5.2280 5.5510 C.3 5 U8 0.5001 -144 N1 -5.5190 5.1930 4.2620 N.am 5 U8 -0.4691 -145 C2 -6.2630 5.3500 3.0480 C.2 5 U8 0.6900 -146 O2 -7.4850 5.5120 2.9680 O.2 5 U8 -0.5700 -147 N3 -5.4810 5.3020 1.8870 N.am 5 U8 -0.4900 -148 C4 -4.0940 5.1210 1.7840 C.2 5 U8 0.6156 -149 O4 -3.5470 5.1020 0.6750 O.2 5 U8 -0.5700 -150 C5 -3.4170 4.9640 3.0590 C.2 5 U8 -0.1356 -151 C6 -4.1280 5.0020 4.2060 C.2 5 U8 -0.0410 -152 H5' -3.8640 5.3800 8.8350 H 5 U8 0.0800 -153 H5'' -4.2720 3.6740 9.2410 H 5 U8 0.0800 -154 H4' -6.2780 4.8750 8.4480 H 5 U8 0.0800 -155 H3' -5.1360 2.9040 6.3900 H 5 U8 0.0800 -156 H2' -7.0540 3.2180 5.0360 H 5 U8 0.0800 -157 H1' -7.1020 6.0070 5.4760 H 5 U8 0.0800 -158 H3 -6.0070 5.4170 1.0220 H 5 U8 0.3700 -159 H5 -2.3380 4.8190 3.0720 H 5 U8 0.1500 -160 H6 -3.6240 4.8850 5.1650 H 5 U8 0.1500 -161 P -6.7610 0.8050 7.2750 P.3 6 G9 1.4424 BACKBONE -162 OP1 -6.8130 -0.1330 8.4170 O.co2 6 G9 -0.9500 BACKBONE -163 OP2 -5.7710 0.4960 6.2110 O.co2 6 G9 -0.9500 BACKBONE -164 O5' -8.2100 0.9500 6.6330 O.3 6 G9 -0.5512 BACKBONE -165 C5' -8.6350 0.0680 5.5970 C.3 6 G9 0.1200 BACKBONE -166 C4' -9.8920 0.6000 4.8820 C.3 6 G9 0.2000 BACKBONE -167 O4' -9.6390 1.9090 4.2620 O.3 6 G9 -0.5600 -168 C3' -10.3150 -0.2910 3.7100 C.3 6 G9 0.2000 BACKBONE -169 O3' -11.1380 -1.3780 4.1370 O.3 6 G9 -0.5512 BACKBONE -170 C2' -11.0420 0.6810 2.7770 C.3 6 G9 0.2000 -171 O2' -12.4020 0.9110 3.1680 O.3 6 G9 -0.6800 -172 HO2' -12.7020 0.0540 3.4910 H 6 G9 0.4000 -173 C1' -10.1850 1.9610 2.9340 C.3 6 G9 0.4556 -174 N9 -9.0530 2.1580 1.9650 N.pl3 6 G9 0.0476 -175 C8 -7.7100 2.2570 2.2150 C.2 6 G9 0.0365 -176 N7 -6.9620 2.4510 1.1560 N.2 6 G9 -0.5653 -177 C5 -7.8540 2.4930 0.1150 C.2 6 G9 0.1412 -178 C6 -7.6040 2.6750 -1.2550 C.2 6 G9 0.7160 -179 O6 -6.4970 2.8470 -1.7760 O.2 6 G9 -0.5700 -180 N1 -8.7990 2.6550 -2.0080 N.am 6 G9 -0.4900 -181 C2 -10.0870 2.4830 -1.5010 C.2 6 G9 0.5600 -182 N2 -11.0530 2.5030 -2.4450 N.pl3 6 G9 -0.8500 -183 N3 -10.2950 2.3070 -0.1800 N.2 6 G9 -0.5760 -184 C4 -9.1640 2.3200 0.5730 C.2 6 G9 -0.0256 -185 H5' -8.8730 -0.9270 6.0390 H 6 G9 0.0800 -186 H5'' -7.8290 -0.0700 4.8410 H 6 G9 0.0800 -187 H4' -10.7240 0.7330 5.6070 H 6 G9 0.0800 -188 H3' -9.4030 -0.6550 3.1720 H 6 G9 0.0800 -189 H2' -11.0290 0.3250 1.7310 H 6 G9 0.0800 -190 H1' -10.8510 2.8440 2.8420 H 6 G9 0.0800 -191 H8 -7.3590 2.1690 3.2410 H 6 G9 0.1500 -192 H1 -8.6870 2.7750 -3.0060 H 6 G9 0.3700 -193 H21 -10.8330 2.6320 -3.4100 H 6 G9 0.4000 -194 H22 -11.9990 2.3840 -2.1510 H 6 G9 0.4000 -195 P -10.9130 -2.8770 3.6620 P.3 7 G10 1.4424 BACKBONE -196 OP1 -11.8990 -3.7210 4.3800 O.co2 7 G10 -0.9500 BACKBONE -197 OP2 -9.4800 -3.2280 3.7980 O.co2 7 G10 -0.9500 BACKBONE -198 O5' -11.2750 -2.8160 2.1160 O.3 7 G10 -0.5512 BACKBONE -199 C5' -12.6350 -2.6790 1.6940 C.3 7 G10 0.1200 BACKBONE -200 C4' -12.7620 -2.2380 0.2220 C.3 7 G10 0.2000 BACKBONE -201 O4' -11.9690 -1.0330 -0.0360 O.3 7 G10 -0.5600 -202 C3' -12.2420 -3.2360 -0.8140 C.3 7 G10 0.2000 BACKBONE -203 O3' -13.1540 -4.3180 -1.0550 O.3 7 G10 -0.5512 BACKBONE -204 C2' -12.0250 -2.3350 -2.0390 C.3 7 G10 0.2000 -205 O2' -13.2320 -2.0570 -2.7530 O.3 7 G10 -0.6800 -206 HO2' -13.6330 -2.9230 -2.8770 H 7 G10 0.4000 -207 C1' -11.4630 -1.0570 -1.3780 C.3 7 G10 0.4556 -208 N9 -9.9750 -0.9200 -1.4140 N.pl3 7 G10 0.0476 -209 C8 -9.0740 -0.7800 -0.3970 C.2 7 G10 0.0365 -210 N7 -7.8280 -0.6500 -0.7890 N.2 7 G10 -0.5653 -211 C5 -7.8910 -0.7040 -2.1600 C.2 7 G10 0.1412 -212 C6 -6.8520 -0.6240 -3.1020 C.2 7 G10 0.7160 -213 O6 -5.6550 -0.4720 -2.8450 O.2 7 G10 -0.5700 -214 N1 -7.3420 -0.7290 -4.4330 N.am 7 G10 -0.4900 -215 C2 -8.6740 -0.8840 -4.8030 C.2 7 G10 0.5600 -216 N2 -8.8570 -0.9480 -6.1390 N.pl3 7 G10 -0.8500 -217 N3 -9.6400 -0.9560 -3.8700 N.2 7 G10 -0.5760 -218 C4 -9.2040 -0.8650 -2.5870 C.2 7 G10 -0.0256 -219 H5' -13.1650 -1.9220 2.3180 H 7 G10 0.0800 -220 H5'' -13.1630 -3.6510 1.8260 H 7 G10 0.0800 -221 H4' -13.8260 -1.9880 0.0090 H 7 G10 0.0800 -222 H3' -11.2450 -3.6140 -0.4730 H 7 G10 0.0800 -223 H2' -11.2990 -2.7930 -2.7420 H 7 G10 0.0800 -224 H1' -11.8420 -0.1440 -1.8650 H 7 G10 0.0800 -225 H8 -9.4330 -0.7840 0.6310 H 7 G10 0.1500 -226 H1 -6.6750 -0.6750 -5.1840 H 7 G10 0.3700 -227 H21 -8.0760 -0.8890 -6.7590 H 7 G10 0.4000 -228 H22 -9.7830 -1.0650 -6.4900 H 7 G10 0.4000 -229 P -12.6150 -5.7630 -1.4520 P.3 8 G11 1.4424 BACKBONE -230 OP1 -13.7740 -6.6660 -1.6120 O.co2 8 G11 -0.9500 BACKBONE -231 OP2 -11.5520 -6.1730 -0.5030 O.co2 8 G11 -0.9500 BACKBONE -232 O5' -12.0030 -5.4700 -2.8900 O.3 8 G11 -0.5512 BACKBONE -233 C5' -11.0920 -6.3800 -3.4960 C.3 8 G11 0.1200 BACKBONE -234 C4' -10.9400 -6.1060 -5.0100 C.3 8 G11 0.2000 BACKBONE -235 O4' -10.4350 -4.7390 -5.2620 O.3 8 G11 -0.5600 -236 C3' -9.9230 -7.0540 -5.6770 C.3 8 G11 0.2000 BACKBONE -237 O3' -10.5690 -8.1790 -6.2980 O.3 8 G11 -0.5512 BACKBONE -238 C2' -9.1740 -6.1560 -6.6770 C.3 8 G11 0.2000 -239 O2' -9.8340 -6.0740 -7.9430 O.3 8 G11 -0.6800 -240 HO2' -10.5050 -6.7640 -7.9010 H 8 G11 0.4000 -241 C1' -9.1910 -4.7790 -5.9740 C.3 8 G11 0.4556 -242 N9 -8.0700 -4.4240 -5.0530 N.pl3 8 G11 0.0476 -243 C8 -8.1100 -4.0280 -3.7380 C.2 8 G11 0.0365 -244 N7 -6.9320 -3.7570 -3.2250 N.2 8 G11 -0.5653 -245 C5 -6.0470 -3.9610 -4.2540 C.2 8 G11 0.1412 -246 C6 -4.6490 -3.8210 -4.2570 C.2 8 G11 0.7160 -247 O6 -3.9550 -3.4690 -3.2990 O.2 8 G11 -0.5700 -248 N1 -4.0990 -4.1390 -5.5210 N.am 8 G11 -0.4900 -249 C2 -4.8070 -4.5400 -6.6510 C.2 8 G11 0.5600 -250 N2 -4.0090 -4.7740 -7.7160 N.pl3 8 G11 -0.8500 -251 N3 -6.1480 -4.6600 -6.6140 N.2 8 G11 -0.5760 -252 C4 -6.7100 -4.3700 -5.4080 C.2 8 G11 -0.0256 -253 H5' -11.4470 -7.4310 -3.3660 H 8 G11 0.0800 -254 H5'' -10.1010 -6.2860 -3.0010 H 8 G11 0.0800 -255 H4' -11.9290 -6.1780 -5.5120 H 8 G11 0.0800 -256 H3' -9.1690 -7.3860 -4.9210 H 8 G11 0.0800 -257 H2' -8.1390 -6.5060 -6.8350 H 8 G11 0.0800 -258 H1' -9.1330 -3.9810 -6.7420 H 8 G11 0.0800 -259 H8 -9.0750 -3.9560 -3.2180 H 8 G11 0.1500 -260 H1 -3.0960 -4.0660 -5.6110 H 8 G11 0.3700 -261 H21 -3.0190 -4.6560 -7.6460 H 8 G11 0.4000 -262 H22 -4.4310 -5.0670 -8.5700 H 8 G11 0.4000 -263 P -10.2260 -9.6980 -5.9490 P.3 9 C12 1.4424 BACKBONE -264 OP1 -11.1410 -10.5630 -6.7310 O.co2 9 C12 -0.9500 BACKBONE -265 OP2 -10.2150 -9.8680 -4.4790 O.co2 9 C12 -0.9500 BACKBONE -266 O5' -8.7340 -9.8710 -6.4630 O.3 9 C12 -0.5512 BACKBONE -267 C5' -8.4070 -9.8080 -7.8510 C.3 9 C12 0.1200 BACKBONE -268 C4' -6.9270 -9.4430 -8.0880 C.3 9 C12 0.2000 BACKBONE -269 O4' -6.5640 -8.2330 -7.3530 O.3 9 C12 -0.5600 -270 C3' -5.9040 -10.4620 -7.5930 C.3 9 C12 0.2000 BACKBONE -271 O3' -5.7810 -11.5960 -8.4620 O.3 9 C12 -0.5512 BACKBONE -272 C2' -4.6160 -9.6200 -7.5140 C.3 9 C12 0.2000 -273 O2' -3.9600 -9.5180 -8.7850 O.3 9 C12 -0.6800 -274 HO2' -4.1900 -10.3440 -9.2280 H 9 C12 0.4000 -275 C1' -5.1560 -8.2280 -7.0660 C.3 9 C12 0.5001 -276 N1 -4.8210 -7.7300 -5.6670 N.am 9 C12 -0.4691 -277 C2 -3.4290 -7.5470 -5.2930 C.2 9 C12 0.8410 -278 O2 -2.4810 -7.8070 -6.0610 O.2 9 C12 -0.5700 -279 N3 -3.1480 -7.0520 -4.0400 N.2 9 C12 -0.6610 -280 C4 -4.1170 -6.7370 -3.1580 C.2 9 C12 0.4856 -281 N4 -3.7940 -6.2580 -1.9270 N.pl3 9 C12 -0.8500 -282 C5 -5.5010 -6.8950 -3.5230 C.2 9 C12 -0.1356 -283 C6 -5.8010 -7.3760 -4.7390 C.2 9 C12 -0.0410 -284 H5' -9.0290 -9.0420 -8.3700 H 9 C12 0.0800 -285 H5'' -8.6180 -10.7940 -8.3230 H 9 C12 0.0800 -286 H4' -6.7730 -9.2380 -9.1730 H 9 C12 0.0800 -287 H3' -6.1770 -10.7640 -6.5530 H 9 C12 0.0800 -288 H2' -3.9070 -10.0430 -6.7790 H 9 C12 0.0800 -289 H1' -4.7920 -7.4390 -7.7370 H 9 C12 0.0800 -290 H42 -2.8200 -6.1540 -1.6900 H 9 C12 0.4000 -291 H41 -4.5120 -6.0240 -1.2730 H 9 C12 0.4000 -292 H5 -6.2810 -6.6400 -2.8090 H 9 C12 0.1500 -293 H6 -6.8400 -7.5060 -5.0370 H 9 C12 0.1500 -294 P -6.1230 -13.0860 -8.0160 P.3 10 G13 1.4424 BACKBONE -295 OP1 -5.8200 -13.9670 -9.1660 O.co2 10 G13 -0.9500 BACKBONE -296 OP2 -7.5060 -13.1450 -7.4860 O.co2 10 G13 -0.9500 BACKBONE -297 O5' -5.0540 -13.3690 -6.8670 O.3 10 G13 -0.5512 BACKBONE -298 C5' -5.3240 -13.2710 -5.4710 C.3 10 G13 0.1200 BACKBONE -299 C4' -4.0550 -12.8510 -4.6960 C.3 10 G13 0.2000 BACKBONE -300 O4' -3.9130 -11.3870 -4.6370 O.3 10 G13 -0.5600 -301 C3' -4.0620 -13.2140 -3.2140 C.3 10 G13 0.2000 BACKBONE -302 O3' -3.9040 -14.6130 -2.9290 O.3 10 G13 -0.5512 BACKBONE -303 C2' -2.9130 -12.3410 -2.6800 C.3 10 G13 0.2000 -304 O2' -1.6030 -12.8040 -3.0250 O.3 10 G13 -0.6800 -305 HO2' -1.1696 -13.0194 -2.1923 H 10 G13 0.4000 -306 C1' -3.2570 -11.0050 -3.3980 C.3 10 G13 0.4556 -307 N9 -4.1570 -10.1720 -2.5270 N.pl3 10 G13 0.0476 -308 C8 -5.4870 -9.8890 -2.6680 C.2 10 G13 0.0365 -309 N7 -6.0000 -9.1710 -1.6920 N.2 10 G13 -0.5653 -310 C5 -4.9530 -8.9610 -0.8230 C.2 10 G13 0.1412 -311 C6 -4.9330 -8.2470 0.4020 C.2 10 G13 0.7160 -312 O6 -5.8830 -7.6500 0.9200 O.2 10 G13 -0.5700 -313 N1 -3.6400 -8.2750 0.9870 N.am 10 G13 -0.4900 -314 C2 -2.5130 -8.9110 0.4690 C.2 10 G13 0.5600 -315 N2 -1.4240 -8.7770 1.2470 N.pl3 10 G13 -0.8500 -316 N3 -2.5630 -9.5760 -0.7040 N.2 10 G13 -0.5760 -317 C4 -3.7890 -9.5730 -1.3000 C.2 10 G13 -0.0256 -318 H5' -5.6410 -14.2790 -5.1190 H 10 G13 0.0800 -319 H5'' -6.1570 -12.5670 -5.2490 H 10 G13 0.0800 -320 H4' -3.1530 -13.2750 -5.1920 H 10 G13 0.0800 -321 H3' -5.0180 -12.8110 -2.7790 H 10 G13 0.0800 -322 H2' -2.9720 -12.2440 -1.5750 H 10 G13 0.0800 -323 H1' -2.3400 -10.4350 -3.6490 H 10 G13 0.0800 -324 H8 -6.0050 -10.2500 -3.5640 H 10 G13 0.1500 -325 H1 -3.5270 -7.7920 1.8610 H 10 G13 0.3700 -326 H22 -1.4710 -8.2530 2.0980 H 10 G13 0.4000 -327 H21 -0.5700 -9.1960 0.9310 H 10 G13 0.4000 -328 P -4.9120 -15.3080 -1.9030 P.3 11 A14 1.4424 BACKBONE -329 OP1 -4.5620 -16.7410 -1.8090 O.co2 11 A14 -0.9500 BACKBONE -330 OP2 -6.3080 -14.9710 -2.2660 O.co2 11 A14 -0.9500 BACKBONE -331 O5' -4.5140 -14.5950 -0.5340 O.3 11 A14 -0.5512 BACKBONE -332 C5' -5.2560 -14.8430 0.6650 C.3 11 A14 0.1200 BACKBONE -333 C4' -4.3510 -15.0640 1.9020 C.3 11 A14 0.2000 BACKBONE -334 O4' -3.3810 -16.1370 1.6530 O.3 11 A14 -0.5600 -335 C3' -3.5070 -13.8550 2.3290 C.3 11 A14 0.2000 BACKBONE -336 O3' -4.2370 -12.9810 3.2060 O.3 11 A14 -0.5512 BACKBONE -337 C2' -2.2850 -14.5010 3.0020 C.3 11 A14 0.2000 -338 O2' -2.5200 -14.8280 4.3740 O.3 11 A14 -0.6800 -339 HO2' -3.2000 -14.2060 4.6520 H 11 A14 0.4000 -340 C1' -2.0860 -15.7890 2.1700 C.3 11 A14 0.4556 -341 N9 -1.0860 -15.7130 1.0460 N.pl3 11 A14 0.0476 -342 C8 -1.2910 -15.8190 -0.3090 C.2 11 A14 0.0365 -343 N7 -0.2060 -15.7330 -1.0430 N.2 11 A14 -0.5653 -344 C5 0.8030 -15.5490 -0.1290 C.ar 11 A14 0.2272 -345 C6 2.1940 -15.3900 -0.3280 C.ar 11 A14 0.4100 -346 N6 2.7170 -15.4010 -1.5850 N.pl3 11 A14 -0.9000 -347 N1 2.9420 -15.2320 0.8040 N.ar 11 A14 -0.6200 -348 C2 2.3450 -15.2380 1.9970 C.ar 11 A14 0.4700 -349 N3 1.0540 -15.3850 2.2970 N.ar 11 A14 -0.5670 -350 C4 0.3130 -15.5360 1.1700 C.ar 11 A14 0.1054 -351 H5' -5.9070 -15.7430 0.5670 H 11 A14 0.0800 -352 H5'' -5.9220 -13.9720 0.8560 H 11 A14 0.0800 -353 H4' -4.9820 -15.4020 2.7540 H 11 A14 0.0800 -354 H3' -3.1500 -13.3230 1.4120 H 11 A14 0.0800 -355 H2' -1.3970 -13.8430 2.9440 H 11 A14 0.0800 -356 H1' -1.7860 -16.6190 2.8470 H 11 A14 0.0800 -357 H8 -2.3040 -15.9700 -0.6800 H 11 A14 0.1500 -358 H62 3.7000 -15.2840 -1.7090 H 11 A14 0.4000 -359 H61 2.1030 -15.5110 -2.3640 H 11 A14 0.4000 -360 H2 3.0080 -15.1070 2.8540 H 11 A14 0.1500 -361 P -4.3400 -11.4090 2.9710 P.3 12 G15 1.4424 BACKBONE -362 OP1 -5.3320 -10.8550 3.9220 O.co2 12 G15 -0.9500 BACKBONE -363 OP2 -4.5840 -11.1630 1.5340 O.co2 12 G15 -0.9500 BACKBONE -364 O5' -2.8680 -10.9140 3.3730 O.3 12 G15 -0.5512 BACKBONE -365 C5' -2.4710 -10.9060 4.7560 C.3 12 G15 0.1200 BACKBONE -366 C4' -0.9360 -10.8550 4.9960 C.3 12 G15 0.2000 BACKBONE -367 O4' -0.2560 -11.9730 4.3330 O.3 12 G15 -0.5600 -368 C3' -0.2290 -9.6100 4.4550 C.3 12 G15 0.2000 BACKBONE -369 O3' -0.3210 -8.4820 5.3450 O.3 12 G15 -0.5512 BACKBONE -370 C2' 1.2100 -10.0830 4.2110 C.3 12 G15 0.2000 -371 O2' 2.0040 -10.0490 5.4000 O.3 12 G15 -0.6800 -372 HO2' 1.8070 -9.1880 5.7830 H 12 G15 0.4000 -373 C1' 0.9780 -11.5360 3.7290 C.3 12 G15 0.4556 -374 N9 0.8960 -11.7420 2.2390 N.pl3 12 G15 0.0476 -375 C8 -0.2140 -11.8830 1.4510 C.2 12 G15 0.0365 -376 N7 0.0270 -12.0720 0.1780 N.2 12 G15 -0.5653 -377 C5 1.3930 -12.0540 0.0850 C.2 12 G15 0.1412 -378 C6 2.1960 -12.2070 -1.0570 C.2 12 G15 0.7160 -379 O6 1.7880 -12.3890 -2.2090 O.2 12 G15 -0.5700 -380 N1 3.5740 -12.1300 -0.7360 N.am 12 G15 -0.4900 -381 C2 4.1080 -11.9310 0.5390 C.2 12 G15 0.5600 -382 N2 5.4620 -11.9020 0.5500 N.pl3 12 G15 -0.8500 -383 N3 3.3070 -11.7880 1.6190 N.2 12 G15 -0.5760 -384 C4 1.9770 -11.8550 1.3410 C.2 12 G15 -0.0256 -385 H5' -2.8490 -11.8170 5.2760 H 12 G15 0.0800 -386 H5'' -2.9320 -10.0250 5.2550 H 12 G15 0.0800 -387 H4' -0.7340 -10.9590 6.0860 H 12 G15 0.0800 -388 H3' -0.6710 -9.3930 3.4590 H 12 G15 0.0800 -389 H2' 1.7030 -9.4770 3.4260 H 12 G15 0.0800 -390 H1' 1.7940 -12.1790 4.1230 H 12 G15 0.0800 -391 H8 -1.1950 -11.8330 1.9120 H 12 G15 0.1500 -392 H1 4.2040 -12.2300 -1.5140 H 12 G15 0.3700 -393 H21 5.9840 -12.0140 -0.2920 H 12 G15 0.4000 -394 H22 5.9150 -11.7600 1.4280 H 12 G15 0.4000 -395 P -0.6820 -7.0580 4.7320 P.3 13 A16 1.4424 BACKBONE -396 OP1 -2.0780 -7.0870 4.2490 O.co2 13 A16 -0.9500 BACKBONE -397 OP2 0.3340 -6.6780 3.7180 O.co2 13 A16 -0.9500 BACKBONE -398 O5' -0.6360 -6.0690 5.9690 O.3 13 A16 -0.5512 BACKBONE -399 C5' 0.5340 -5.6470 6.6580 C.3 13 A16 0.1200 BACKBONE -400 C4' 1.3660 -4.5750 5.9000 C.3 13 A16 0.2000 BACKBONE -401 O4' 0.5050 -3.4970 5.3980 O.3 13 A16 -0.5600 -402 C3' 2.4170 -3.8710 6.7780 C.3 13 A16 0.2000 BACKBONE -403 O3' 3.5880 -3.6100 5.9930 O.3 13 A16 -0.5512 BACKBONE -404 C2' 1.6900 -2.5790 7.2010 C.3 13 A16 0.2000 -405 O2' 2.5770 -1.5420 7.6130 O.3 13 A16 -0.6800 -406 HO2' 3.3780 -1.6900 7.0930 H 13 A16 0.4000 -407 C1' 0.9350 -2.2400 5.9020 C.3 13 A16 0.4556 -408 N9 -0.2890 -1.3870 5.9440 N.pl3 13 A16 0.0476 -409 C8 -1.3470 -1.3670 6.8180 C.2 13 A16 0.0365 -410 N7 -2.2880 -0.5010 6.5110 N.2 13 A16 -0.5653 -411 C5 -1.8360 0.0910 5.3570 C.ar 13 A16 0.2272 -412 C6 -2.4070 1.1000 4.5490 C.ar 13 A16 0.4100 -413 N6 -3.5970 1.6640 4.8510 N.pl3 13 A16 -0.9000 -414 N1 -1.6900 1.4630 3.4500 N.ar 13 A16 -0.6200 -415 C2 -0.5320 0.8710 3.1970 C.ar 13 A16 0.4700 -416 N3 0.0970 -0.0740 3.8780 N.ar 13 A16 -0.5670 -417 C4 -0.6170 -0.4360 4.9720 C.ar 13 A16 0.1054 -418 H5' 1.1860 -6.5200 6.8830 H 13 A16 0.0800 -419 H5'' 0.2060 -5.2250 7.6330 H 13 A16 0.0800 -420 H4' 1.8360 -5.0530 5.0170 H 13 A16 0.0800 -421 H3' 2.6600 -4.4640 7.6890 H 13 A16 0.0800 -422 H2' 0.9690 -2.7960 8.0190 H 13 A16 0.0800 -423 H1' 1.6550 -1.8360 5.1530 H 13 A16 0.0800 -424 H8 -1.3510 -2.0430 7.6750 H 13 A16 0.1500 -425 H62 -3.9600 2.3780 4.2560 H 13 A16 0.4000 -426 H61 -4.1080 1.3740 5.6710 H 13 A16 0.4000 -427 H2 -0.0020 1.2180 2.3210 H 13 A16 0.1500 -428 P 5.0190 -4.2450 6.2630 P.3 14 A17 1.4424 BACKBONE -429 OP1 4.9550 -5.2830 7.3200 O.co2 14 A17 -0.9500 BACKBONE -430 OP2 5.9470 -3.1090 6.4710 O.co2 14 A17 -0.9500 BACKBONE -431 O5' 5.3700 -4.9270 4.8730 O.3 14 A17 -0.5512 BACKBONE -432 C5' 4.5720 -5.9680 4.3140 C.3 14 A17 0.1200 BACKBONE -433 C4' 5.2750 -6.6710 3.1390 C.3 14 A17 0.2000 BACKBONE -434 O4' 4.4220 -7.7540 2.6600 O.3 14 A17 -0.5600 -435 C3' 5.4810 -5.8220 1.8780 C.3 14 A17 0.2000 BACKBONE -436 O3' 6.6270 -4.9630 1.9800 O.3 14 A17 -0.5512 BACKBONE -437 C2' 5.6080 -6.8870 0.7750 C.3 14 A17 0.2000 -438 O2' 6.9580 -7.3140 0.5850 O.3 14 A17 -0.6800 -439 HO2' 7.4640 -6.5180 0.7850 H 14 A17 0.4000 -440 C1' 4.7200 -8.0490 1.2870 C.3 14 A17 0.4556 -441 N9 3.4460 -8.3050 0.5340 N.pl3 14 A17 0.0476 -442 C8 2.1400 -8.2020 0.9580 C.2 14 A17 0.0365 -443 N7 1.2500 -8.5160 0.0540 N.2 14 A17 -0.5653 -444 C5 1.9820 -8.8610 -1.0480 C.ar 14 A17 0.2272 -445 C6 1.5560 -9.2860 -2.3220 C.ar 14 A17 0.4100 -446 N6 0.2360 -9.4090 -2.6180 N.pl3 14 A17 -0.9000 -447 N1 2.5500 -9.5550 -3.2210 N.ar 14 A17 -0.6200 -448 C2 3.8230 -9.4100 -2.8660 C.ar 14 A17 0.4700 -449 N3 4.3310 -9.0260 -1.6940 N.ar 14 A17 -0.5670 -450 C4 3.3400 -8.7520 -0.8040 C.ar 14 A17 0.1054 -451 H5' 3.6060 -5.5460 3.9560 H 14 A17 0.0800 -452 H5'' 4.3470 -6.7350 5.0920 H 14 A17 0.0800 -453 H4' 6.2340 -7.1180 3.4810 H 14 A17 0.0800 -454 H3' 4.5470 -5.2390 1.6890 H 14 A17 0.0800 -455 H2' 5.2340 -6.5110 -0.1890 H 14 A17 0.0800 -456 H1' 5.3100 -8.9890 1.2580 H 14 A17 0.0800 -457 H8 1.8960 -7.8760 1.9710 H 14 A17 0.1500 -458 H62 -0.0100 -9.7280 -3.5300 H 14 A17 0.4000 -459 H61 -0.4730 -9.2170 -1.9360 H 14 A17 0.4000 -460 H2 4.5560 -9.6490 -3.6390 H 14 A17 0.1500 -461 P 6.6510 -3.4540 1.4950 P.3 15 G18 1.4424 BACKBONE -462 OP1 7.7620 -2.7480 2.1730 O.co2 15 G18 -0.9500 BACKBONE -463 OP2 5.3140 -2.8550 1.7010 O.co2 15 G18 -0.9500 BACKBONE -464 O5' 6.9830 -3.5860 -0.0570 O.3 15 G18 -0.5512 BACKBONE -465 C5' 6.1940 -3.0410 -1.1170 C.3 15 G18 0.1200 BACKBONE -466 C4' 6.3260 -3.8930 -2.4030 C.3 15 G18 0.2000 BACKBONE -467 O4' 5.8600 -5.2570 -2.1310 O.3 15 G18 -0.5600 -468 C3' 5.4680 -3.4240 -3.6020 C.3 15 G18 0.2000 BACKBONE -469 O3' 6.1590 -2.5360 -4.4910 O.3 15 G18 -0.5512 BACKBONE -470 C2' 5.0730 -4.7390 -4.2990 C.3 15 G18 0.2000 -471 O2' 6.0850 -5.2330 -5.1810 O.3 15 G18 -0.6800 -472 HO2' 6.4870 -4.4380 -5.5480 H 15 G18 0.4000 -473 C1' 4.8830 -5.6700 -3.0870 C.3 15 G18 0.4556 -474 N9 3.5110 -5.6410 -2.4730 N.pl3 15 G18 0.0476 -475 C8 3.1280 -5.2760 -1.2130 C.2 15 G18 0.0365 -476 N7 1.8460 -5.3710 -0.9770 N.2 15 G18 -0.5653 -477 C5 1.3160 -5.8320 -2.1470 C.2 15 G18 0.1412 -478 C6 -0.0230 -6.1180 -2.4410 C.2 15 G18 0.7160 -479 O6 -0.9680 -5.9790 -1.6540 O.2 15 G18 -0.5700 -480 N1 -0.1690 -6.5730 -3.7730 N.am 15 G18 -0.4900 -481 C2 0.8700 -6.7360 -4.6980 C.2 15 G18 0.5600 -482 N2 0.4370 -7.1900 -5.8890 N.pl3 15 G18 -0.8500 -483 N3 2.1510 -6.4540 -4.3810 N.2 15 G18 -0.5760 -484 C4 2.3130 -6.0140 -3.1090 C.2 15 G18 -0.0256 -485 H5' 6.5470 -2.0090 -1.3350 H 15 G18 0.0800 -486 H5'' 5.1210 -2.9800 -0.8290 H 15 G18 0.0800 -487 H4' 7.3940 -3.9720 -2.6990 H 15 G18 0.0800 -488 H3' 4.5310 -2.9580 -3.2090 H 15 G18 0.0800 -489 H2' 4.1330 -4.6160 -4.8750 H 15 G18 0.0800 -490 H1' 5.1340 -6.7270 -3.3310 H 15 G18 0.0800 -491 H8 3.8780 -4.9360 -0.5010 H 15 G18 0.1500 -492 H1 -1.1160 -6.7940 -4.0540 H 15 G18 0.3700 -493 H22 -0.5400 -7.3670 -6.0190 H 15 G18 0.4000 -494 H21 1.0970 -7.3450 -6.6180 H 15 G18 0.4000 -495 P 5.4620 -1.2520 -5.1310 P.3 16 U19 1.4424 BACKBONE -496 OP1 6.4740 -0.4990 -5.9080 O.co2 16 U19 -0.9500 BACKBONE -497 OP2 4.7490 -0.5020 -4.0720 O.co2 16 U19 -0.9500 BACKBONE -498 O5' 4.3610 -1.8300 -6.1040 O.3 16 U19 -0.5512 BACKBONE -499 C5' 4.5800 -2.4430 -7.3680 C.3 16 U19 0.1200 BACKBONE -500 C4' 3.2640 -3.0150 -7.9670 C.3 16 U19 0.2000 BACKBONE -501 O4' 2.6190 -3.9140 -6.9980 O.3 16 U19 -0.5600 -502 C3' 2.2040 -1.9540 -8.3200 C.3 16 U19 0.2000 BACKBONE -503 O3' 2.3440 -1.4800 -9.6700 O.3 16 U19 -0.5512 BACKBONE -504 C2' 0.8620 -2.6450 -8.0150 C.3 16 U19 0.2000 -505 O2' 0.2070 -3.2210 -9.1450 O.3 16 U19 -0.6800 -506 HO2' -0.5372 -2.6322 -9.3256 H 16 U19 0.4000 -507 C1' 1.1950 -3.7350 -6.9800 C.3 16 U19 0.5001 -508 N1 0.6830 -3.4280 -5.5910 N.am 16 U19 -0.4691 -509 C2 -0.6520 -3.8410 -5.2590 C.2 16 U19 0.6900 -510 O2 -1.4130 -4.4500 -6.0180 O.2 16 U19 -0.5700 -511 N3 -1.0610 -3.5000 -3.9520 N.am 16 U19 -0.4900 -512 C4 -0.3000 -2.8190 -2.9810 C.2 16 U19 0.6156 -513 O4 -0.7670 -2.5810 -1.8690 O.2 16 U19 -0.5700 -514 C5 1.0270 -2.4360 -3.4040 C.2 16 U19 -0.1356 -515 C6 1.4470 -2.7400 -4.6450 C.2 16 U19 -0.0410 -516 H5' 5.3060 -3.2780 -7.2550 H 16 U19 0.0800 -517 H5'' 5.0100 -1.7010 -8.0780 H 16 U19 0.0800 -518 H4' 3.5000 -3.6230 -8.8660 H 16 U19 0.0800 -519 H3' 2.3050 -1.1020 -7.6050 H 16 U19 0.0800 -520 H2' 0.1800 -1.8970 -7.5710 H 16 U19 0.0800 -521 H1' 0.7690 -4.7030 -7.3220 H 16 U19 0.0800 -522 H3 -1.9920 -3.7740 -3.6630 H 16 U19 0.3700 -523 H5 1.6750 -1.9020 -2.7110 H 16 U19 0.1500 -524 H6 2.4390 -2.4490 -4.9600 H 16 U19 0.1500 -525 P 1.6890 -0.1310 -10.2110 P.3 17 U20 1.4424 BACKBONE -526 OP1 2.2530 0.1580 -11.5460 O.co2 17 U20 -0.9500 BACKBONE -527 OP2 1.8100 0.9250 -9.1750 O.co2 17 U20 -0.9500 BACKBONE -528 O5' 0.1640 -0.5580 -10.3990 O.3 17 U20 -0.5512 BACKBONE -529 C5' -0.8820 0.4060 -10.2810 C.3 17 U20 0.1200 BACKBONE -530 C4' -2.2850 -0.2020 -10.5450 C.3 17 U20 0.2000 BACKBONE -531 O4' -2.5240 -1.4030 -9.7240 O.3 17 U20 -0.5600 -532 C3' -3.4230 0.7580 -10.1580 C.3 17 U20 0.2000 BACKBONE -533 O3' -3.7820 1.6350 -11.2360 O.3 17 U20 -0.5512 BACKBONE -534 C2' -4.5530 -0.1700 -9.6940 C.3 17 U20 0.2000 -535 O2' -5.3050 -0.7160 -10.7800 O.3 17 U20 -0.6800 -536 HO2' -5.3990 0.0180 -11.3970 H 17 U20 0.4000 -537 C1' -3.7390 -1.2680 -8.9630 C.3 17 U20 0.5001 -538 N1 -3.4320 -1.0330 -7.4940 N.am 17 U20 -0.4691 -539 C2 -4.5140 -1.1170 -6.5530 C.2 17 U20 0.6900 -540 O2 -5.6950 -1.3500 -6.8290 O.2 17 U20 -0.5700 -541 N3 -4.1340 -0.9040 -5.2160 N.am 17 U20 -0.4900 -542 C4 -2.8390 -0.6340 -4.7290 C.2 17 U20 0.6156 -543 O4 -2.6350 -0.4720 -3.5280 O.2 17 U20 -0.5700 -544 C5 -1.8140 -0.5680 -5.7370 C.2 17 U20 -0.1356 -545 C6 -2.1350 -0.7610 -7.0290 C.2 17 U20 -0.0410 -546 H5' -0.7200 1.2370 -11.0070 H 17 U20 0.0800 -547 H5'' -0.8630 0.8440 -9.2570 H 17 U20 0.0800 -548 H4' -2.3750 -0.5180 -11.6060 H 17 U20 0.0800 -549 H3' -3.1020 1.3370 -9.2550 H 17 U20 0.0800 -550 H2' -5.2490 0.3510 -9.0050 H 17 U20 0.0800 -551 H1' -4.2620 -2.2450 -9.0380 H 17 U20 0.0800 -552 H3 -4.8700 -0.9720 -4.5250 H 17 U20 0.3700 -553 H5 -0.7870 -0.3600 -5.4350 H 17 U20 0.1500 -554 H6 -1.3480 -0.7110 -7.7760 H 17 U20 0.1500 -555 P -4.1740 3.1590 -10.9920 P.3 18 U21 1.4424 BACKBONE -556 OP1 -3.8550 3.9250 -12.2130 O.co2 18 U21 -0.9500 BACKBONE -557 OP2 -3.5770 3.6390 -9.7180 O.co2 18 U21 -0.9500 BACKBONE -558 O5' -5.7570 3.0640 -10.8500 O.3 18 U21 -0.5512 BACKBONE -559 C5' -6.4930 4.0880 -10.1760 C.3 18 U21 0.1200 BACKBONE -560 C4' -7.8310 3.5670 -9.5840 C.3 18 U21 0.2000 BACKBONE -561 O4' -7.6560 2.2540 -8.9310 O.3 18 U21 -0.5600 -562 C3' -8.3790 4.4780 -8.4620 C.3 18 U21 0.2000 BACKBONE -563 O3' -9.0980 5.6330 -8.8960 O.3 18 U21 -0.5512 BACKBONE -564 C2' -9.0260 3.5050 -7.4500 C.3 18 U21 0.2000 -565 O2' -10.3360 3.0500 -7.7980 O.3 18 U21 -0.6800 -566 HO2' -10.6110 3.5630 -8.5730 H 18 U21 0.4000 -567 C1' -8.0290 2.3190 -7.5440 C.3 18 U21 0.5001 -568 N1 -6.8010 2.3610 -6.6460 N.am 18 U21 -0.4691 -569 C2 -6.9980 2.2650 -5.2290 C.2 18 U21 0.6900 -570 O2 -8.0930 2.1570 -4.6700 O.2 18 U21 -0.5700 -571 N3 -5.8070 2.2940 -4.4730 N.am 18 U21 -0.4900 -572 C4 -4.4910 2.4160 -4.9610 C.2 18 U21 0.6156 -573 O4 -3.5300 2.4410 -4.1930 O.2 18 U21 -0.5700 -574 C5 -4.3860 2.5050 -6.3960 C.2 18 U21 -0.1356 -575 C6 -5.4970 2.4750 -7.1510 C.2 18 U21 -0.0410 -576 H5' -6.7200 4.9150 -10.8850 H 18 U21 0.0800 -577 H5'' -5.8860 4.5180 -9.3430 H 18 U21 0.0800 -578 H4' -8.5790 3.4210 -10.3900 H 18 U21 0.0800 -579 H3' -7.4970 4.8890 -7.9090 H 18 U21 0.0800 -580 H2' -9.0540 3.9370 -6.4320 H 18 U21 0.0800 -581 H1' -8.5760 1.3780 -7.3300 H 18 U21 0.0800 -582 H3 -5.9260 2.2220 -3.4710 H 18 U21 0.3700 -583 H5 -3.4020 2.6010 -6.8560 H 18 U21 0.1500 -584 H6 -5.3910 2.5420 -8.2250 H 18 U21 0.1500 -585 P -10.5760 5.8400 -9.4170 P.3 19 A22 1.4424 BACKBONE -586 OP1 -11.0120 4.5950 -10.0900 O.co2 19 A22 -0.9500 BACKBONE -587 OP2 -10.6490 7.0940 -10.1990 O.co2 19 A22 -0.9500 BACKBONE -588 O5' -11.4220 5.9770 -8.0870 O.3 19 A22 -0.5512 BACKBONE -589 C5' -11.3030 7.0770 -7.1950 C.3 19 A22 0.1200 BACKBONE -590 C4' -11.9150 6.7170 -5.8260 C.3 19 A22 0.2000 BACKBONE -591 O4' -11.1950 5.5850 -5.2220 O.3 19 A22 -0.5600 -592 C3' -11.8040 7.8500 -4.7930 C.3 19 A22 0.2000 BACKBONE -593 O3' -12.9030 8.7690 -4.8930 O.3 19 A22 -0.5512 BACKBONE -594 C2' -11.7190 7.0960 -3.4560 C.3 19 A22 0.2000 -595 O2' -12.9970 6.7340 -2.9300 O.3 19 A22 -0.6800 -596 HO2' -13.4940 7.5590 -2.9270 H 19 A22 0.4000 -597 C1' -10.9210 5.8370 -3.8420 C.3 19 A22 0.4556 -598 N9 -9.4430 5.9100 -3.6430 N.pl3 19 A22 0.0476 -599 C8 -8.4380 6.0360 -4.5700 C.2 19 A22 0.0365 -600 N7 -7.2270 6.0650 -4.0660 N.2 19 A22 -0.5653 -601 C5 -7.4320 5.9590 -2.7080 C.ar 19 A22 0.2272 -602 C6 -6.5080 5.9360 -1.6430 C.ar 19 A22 0.4100 -603 N6 -5.1630 6.0230 -1.8690 N.pl3 19 A22 -0.9000 -604 N1 -7.0580 5.8100 -0.4020 N.ar 19 A22 -0.6200 -605 C2 -8.3810 5.7200 -0.2470 C.ar 19 A22 0.4700 -606 N3 -9.3280 5.7280 -1.1720 N.ar 19 A22 -0.5670 -607 C4 -8.7830 5.8570 -2.4080 C.ar 19 A22 0.1054 -608 H5' -11.8450 7.9530 -7.6170 H 19 A22 0.0800 -609 H5'' -10.2350 7.3610 -7.0550 H 19 A22 0.0800 -610 H4' -12.9740 6.4040 -5.9490 H 19 A22 0.0800 -611 H3' -10.8340 8.3850 -4.9440 H 19 A22 0.0800 -612 H2' -11.1870 7.6950 -2.6910 H 19 A22 0.0800 -613 H1' -11.3060 4.9890 -3.2440 H 19 A22 0.0800 -614 H8 -8.6930 6.0980 -5.6280 H 19 A22 0.1500 -615 H62 -4.5410 6.0140 -1.0850 H 19 A22 0.4000 -616 H61 -4.8360 6.1280 -2.8070 H 19 A22 0.4000 -617 H2 -8.7390 5.6230 0.7800 H 19 A22 0.1500 -618 P -12.8480 10.2340 -4.2750 P.3 20 G23 1.4424 BACKBONE -619 OP1 -14.0270 10.9880 -4.7540 O.co2 20 G23 -0.9500 BACKBONE -620 OP2 -11.5100 10.8260 -4.5270 O.co2 20 G23 -0.9500 BACKBONE -621 O5' -13.0430 9.9090 -2.7280 O.3 20 G23 -0.5512 BACKBONE -622 C5' -12.5030 10.7690 -1.7300 C.3 20 G23 0.1200 BACKBONE -623 C4' -12.5750 10.1280 -0.3260 C.3 20 G23 0.2000 BACKBONE -624 O4' -11.7930 8.8820 -0.2680 O.3 20 G23 -0.5600 -625 C3' -11.9670 11.0390 0.7520 C.3 20 G23 0.2000 BACKBONE -626 O3' -12.9700 11.8930 1.3230 O.3 20 G23 -0.5512 BACKBONE -627 C2' -11.3180 10.0690 1.7500 C.3 20 G23 0.2000 -628 O2' -12.2360 9.6200 2.7470 O.3 20 G23 -0.6800 -629 HO2' -12.7670 10.4020 2.9300 H 20 G23 0.4000 -630 C1' -10.8770 8.8970 0.8390 C.3 20 G23 0.4556 -631 N9 -9.4760 8.9380 0.3090 N.pl3 20 G23 0.0476 -632 C8 -9.0470 9.0300 -0.9880 C.2 20 G23 0.0365 -633 N7 -7.7450 9.0220 -1.1340 N.2 20 G23 -0.5653 -634 C5 -7.2560 8.9120 0.1430 C.2 20 G23 0.1412 -635 C6 -5.9200 8.8530 0.5720 C.2 20 G23 0.7160 -636 O6 -4.9250 8.8950 -0.1590 O.2 20 G23 -0.5700 -637 N1 -5.8300 8.7360 1.9790 N.am 20 G23 -0.4900 -638 C2 -6.9040 8.6800 2.8710 C.2 20 G23 0.5600 -639 N2 -6.5260 8.5740 4.1670 N.pl3 20 G23 -0.8500 -640 N3 -8.1770 8.7320 2.4240 N.2 20 G23 -0.5760 -641 C4 -8.2960 8.8490 1.0720 C.2 20 G23 -0.0256 -642 H5' -13.0790 11.7230 -1.7170 H 20 G23 0.0800 -643 H5'' -11.4380 11.0080 -1.9600 H 20 G23 0.0800 -644 H4' -13.6240 9.8620 -0.0730 H 20 G23 0.0800 -645 H3' -11.1350 11.6360 0.3010 H 20 G23 0.0800 -646 H2' -10.4510 10.5390 2.2570 H 20 G23 0.0800 -647 H1' -10.9680 7.9390 1.3980 H 20 G23 0.0800 -648 H8 -9.7850 9.0900 -1.7910 H 20 G23 0.1500 -649 H1 -4.8880 8.6950 2.3420 H 20 G23 0.3700 -650 H22 -5.5580 8.5410 4.4240 H 20 G23 0.4000 -651 H21 -7.2420 8.5280 4.8610 H 20 G23 0.4000 -652 P -12.7220 13.4190 1.6770 P.3 21 U24 1.4424 BACKBONE -653 OP1 -14.0340 14.0660 1.9050 O.co2 21 U24 -0.9500 BACKBONE -654 OP2 -11.8370 14.0260 0.6500 O.co2 21 U24 -0.9500 BACKBONE -655 O5' -11.9750 13.2820 3.0730 O.3 21 U24 -0.5512 BACKBONE -656 C5' -10.9280 14.1660 3.4720 C.3 21 U24 0.1200 BACKBONE -657 C4' -9.9670 13.4740 4.4630 C.3 21 U24 0.2000 BACKBONE -658 O4' -9.3400 12.3070 3.8350 O.3 21 U24 -0.5600 -659 C3' -8.7900 14.3560 4.8930 C.3 21 U24 0.2000 BACKBONE -660 O3' -9.1430 15.1990 6.0030 O.3 21 U24 -0.5512 BACKBONE -661 C2' -7.6810 13.3380 5.2050 C.3 21 U24 0.2000 -662 O2' -7.7640 12.8380 6.5420 O.3 21 U24 -0.6800 -663 HO2' -7.9720 13.6160 7.0720 H 21 U24 0.4000 -664 C1' -7.9510 12.2060 4.1730 C.3 21 U24 0.5001 -665 N1 -7.0840 12.1760 2.9190 N.am 21 U24 -0.4691 -666 C2 -5.6620 11.9970 3.0770 C.2 21 U24 0.6900 -667 O2 -5.0720 11.8800 4.1550 O.2 21 U24 -0.5700 -668 N3 -4.9380 11.9550 1.8680 N.am 21 U24 -0.4900 -669 C4 -5.4570 12.0630 0.5610 C.2 21 U24 0.6156 -670 O4 -4.7060 12.0170 -0.4160 O.2 21 U24 -0.5700 -671 C5 -6.8920 12.2330 0.4910 C.2 21 U24 -0.1356 -672 C6 -7.6230 12.2760 1.6230 C.2 21 U24 -0.0410 -673 H5' -11.3750 15.0560 3.9680 H 21 U24 0.0800 -674 H5'' -10.3430 14.5200 2.5920 H 21 U24 0.0800 -675 H4' -10.5290 13.1040 5.3490 H 21 U24 0.0800 -676 H3' -8.4490 14.9610 4.0150 H 21 U24 0.0800 -677 H2' -6.6810 13.7920 5.0590 H 21 U24 0.0800 -678 H1' -7.8620 11.2120 4.6670 H 21 U24 0.0800 -679 H3 -3.9380 11.8330 1.9590 H 21 U24 0.3700 -680 H5 -7.3590 12.3250 -0.4880 H 21 U24 0.1500 -681 H6 -8.7040 12.4030 1.5470 H 21 U24 0.1500 -682 P -8.5890 16.6770 6.1900 P.3 22 C25 1.4424 BACKBONE -683 OP1 -9.3790 17.3420 7.2510 O.co2 22 C25 -0.9500 BACKBONE -684 OP2 -8.5320 17.3430 4.8640 O.co2 22 C25 -0.9500 BACKBONE -685 O5' -7.1220 16.3910 6.7430 O.3 22 C25 -0.5512 BACKBONE -686 C5' -5.9930 17.1740 6.3550 C.3 22 C25 0.1200 BACKBONE -687 C4' -4.6630 16.3930 6.5010 C.3 22 C25 0.2000 BACKBONE -688 O4' -4.6140 15.2710 5.5620 O.3 22 C25 -0.5600 -689 C3' -3.4270 17.2220 6.1320 C.3 22 C25 0.2000 BACKBONE -690 O3' -2.9750 18.0270 7.2240 O.3 22 C25 -0.5512 BACKBONE -691 C2' -2.3950 16.1670 5.7140 C.3 22 C25 0.2000 -692 O2' -1.6630 15.6410 6.8230 O.3 22 C25 -0.6800 -693 HO2' -1.5780 16.3920 7.4210 H 22 C25 0.4000 -694 C1' -3.2750 15.0610 5.0700 C.3 22 C25 0.5001 -695 N1 -3.2480 14.9850 3.5530 N.am 22 C25 -0.4691 -696 C2 -2.0050 14.6340 2.8950 C.2 22 C25 0.8410 -697 O2 -0.9520 14.4110 3.5220 O.2 22 C25 -0.5700 -698 N3 -1.9920 14.5560 1.5210 N.2 22 C25 -0.6610 -699 C4 -3.0970 14.7890 0.7840 C.2 22 C25 0.4856 -700 N4 -3.0600 14.7140 -0.5700 N.pl3 22 C25 -0.8500 -701 C5 -4.3390 15.1350 1.4200 C.2 22 C25 -0.1356 -702 C6 -4.3740 15.2180 2.7580 C.2 22 C25 -0.0410 -703 H5' -5.9470 18.0730 7.0100 H 22 C25 0.0800 -704 H5'' -6.0870 17.5290 5.3030 H 22 C25 0.0800 -705 H4' -4.5720 15.9790 7.5280 H 22 C25 0.0800 -706 H3' -3.6510 17.8400 5.2280 H 22 C25 0.0800 -707 H2' -1.6730 16.5910 4.9870 H 22 C25 0.0800 -708 H1' -2.9630 14.0700 5.4680 H 22 C25 0.0800 -709 H42 -2.1930 14.4630 -1.0140 H 22 C25 0.4000 -710 H41 -3.8780 14.8790 -1.1170 H 22 C25 0.4000 -711 H5 -5.2260 15.3210 0.8120 H 22 C25 0.1500 -712 H6 -5.3040 15.4750 3.2640 H 22 C25 0.1500 -713 P -3.1130 19.6040 7.3060 P.3 23 C3_26 1.4424 BACKBONE -714 OP1 -3.5570 19.9580 8.6710 O.co2 23 C3_26 -0.9500 BACKBONE -715 OP2 -3.9310 20.1080 6.1770 O.co2 23 C3_26 -0.9500 BACKBONE -716 O5' -1.6330 20.1120 7.0820 O.3 23 C3_26 -0.5512 BACKBONE -717 C5' -0.5560 19.8590 7.9830 C.3 23 C3_26 0.1200 BACKBONE -718 C4' 0.7850 19.6440 7.2400 C.3 23 C3_26 0.2000 BACKBONE -719 O4' 0.7150 18.4570 6.3850 O.3 23 C3_26 -0.5600 -720 C3' 1.1790 20.7750 6.2880 C.3 23 C3_26 0.2000 BACKBONE -721 O3' 1.8400 21.8500 6.9610 O.3 23 C3_26 -0.6800 BACKBONE -722 HO3' 2.7297 21.8785 6.5951 H 23 C3_26 0.4000 -723 C2' 2.0400 20.0950 5.2220 C.3 23 C3_26 -0.1526 -724 O2' 3.4190 20.0230 5.5910 O.3 23 C3_26 -0.9274 -725 H2' 3.8884 19.5868 4.8762 H 23 C3_26 0.0000 -726 C1' 1.4180 18.6740 5.1480 C.3 23 C3_26 0.5001 -727 N1 0.4770 18.4350 3.9870 N.am 23 C3_26 -0.4691 -728 C2 0.9290 17.6410 2.8710 C.2 23 C3_26 0.8410 -729 O2 2.0710 17.1450 2.8200 O.2 23 C3_26 -0.5700 -730 N3 0.0580 17.4320 1.8260 N.2 23 C3_26 -0.6610 -731 C4 -1.1880 17.9530 1.8210 C.2 23 C3_26 0.4856 -732 N4 -2.0260 17.7450 0.7760 N.pl3 23 C3_26 -0.8500 -733 C5 -1.6480 18.7480 2.9230 C.2 23 C3_26 -0.1356 -734 C6 -0.8130 18.9610 3.9490 C.2 23 C3_26 -0.0410 -735 H5' -0.7540 18.9580 8.6100 H 23 C3_26 0.0800 -736 H5'' -0.4540 20.7260 8.6710 H 23 C3_26 0.0800 -737 H4' 1.5960 19.4550 7.9760 H 23 C3_26 0.0800 -738 H3' 0.2760 21.1890 5.7810 H 23 C3_26 0.0800 -739 H2' 1.9610 20.6250 4.2510 H 23 C3_26 0.0800 -740 H1' 2.2340 17.9200 5.1390 H 23 C3_26 0.0800 -741 H41 -1.6880 17.1880 0.0110 H 23 C3_26 0.4000 -742 H42 -2.9490 18.1270 0.7740 H 23 C3_26 0.4000 -743 H5 -2.6560 19.1640 2.9110 H 23 C3_26 0.1500 -744 H6 -1.1250 19.5550 4.8000 H 23 C3_26 0.1500 -@<TRIPOS>BOND - 1 1 2 1 - 2 1 3 1 BACKBONE - 3 3 4 1 BACKBONE - 4 3 23 1 - 5 3 24 1 - 6 4 5 1 - 7 4 6 1 BACKBONE - 8 4 25 1 - 9 5 11 1 - 10 6 7 1 BACKBONE - 11 6 8 1 - 12 6 26 1 - 13 7 33 1 BACKBONE|INTERRES - 14 8 9 1 - 15 8 11 1 - 16 8 27 1 - 17 9 10 1 - 18 11 12 1 - 19 11 28 1 - 20 12 13 1 - 21 12 22 1 - 22 13 14 2 - 23 13 29 1 - 24 14 15 1 - 25 15 16 1 - 26 15 22 2 - 27 16 17 2 - 28 16 18 am - 29 18 19 1 - 30 18 30 1 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C3 1 - -# MOE 2011.10 (io_trps.svl 2011.10)