diff --git a/regtest/basic/rt65/AA.pdb b/regtest/basic/rt65/AA.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7259a480a8559a8528c6277d155d2ed84ae9bc22 --- /dev/null +++ b/regtest/basic/rt65/AA.pdb @@ -0,0 +1,71 @@ +TITLE Great Red Owns Many ACres of Sand +REMARK THIS IS A SIMULATION BOX +CRYST1 6.958 11.030 10.714 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H5T A 1 14.820 -3.670 5.260 1.00 0.00 +ATOM 2 O5' A 1 15.280 -2.790 5.160 1.00 0.00 +ATOM 3 C5' A 1 16.340 -2.690 6.140 1.00 0.00 +ATOM 4 1H5' A 1 17.000 -3.430 5.990 1.00 0.00 +ATOM 5 2H5' A 1 15.960 -2.760 7.060 1.00 0.00 +ATOM 6 C4' A 1 16.940 -1.350 5.900 1.00 0.00 +ATOM 7 H4' A 1 17.680 -1.280 6.580 1.00 0.00 +ATOM 8 O4' A 1 17.430 -1.280 4.600 1.00 0.00 +ATOM 9 C1' A 1 17.500 0.110 4.240 1.00 0.00 +ATOM 10 H1' A 1 18.450 0.400 4.070 1.00 0.00 +ATOM 11 N9 A 1 16.660 0.250 3.040 1.00 0.00 +ATOM 12 C8 A 1 15.860 -0.690 2.450 1.00 0.00 +ATOM 13 H8 A 1 15.740 -1.610 2.820 1.00 0.00 +ATOM 14 N7 A 1 15.260 -0.280 1.380 1.00 0.00 +ATOM 15 C5 A 1 15.710 1.020 1.230 1.00 0.00 +ATOM 16 C6 A 1 15.450 2.020 0.250 1.00 0.00 +ATOM 17 N6 A 1 14.640 1.860 -0.780 1.00 0.00 +ATOM 18 H61 A 1 14.160 0.990 -0.910 1.00 0.00 +ATOM 19 H62 A 1 14.510 2.600 -1.430 1.00 0.00 +ATOM 20 N1 A 1 16.090 3.170 0.480 1.00 0.00 +ATOM 21 C2 A 1 16.910 3.400 1.530 1.00 0.00 +ATOM 22 H2 A 1 17.340 4.300 1.590 1.00 0.00 +ATOM 23 N3 A 1 17.200 2.530 2.470 1.00 0.00 +ATOM 24 C4 A 1 16.570 1.360 2.260 1.00 0.00 +ATOM 25 C3' A 1 15.940 -0.160 5.930 1.00 0.00 +ATOM 26 H3' A 1 15.040 -0.310 5.530 1.00 0.00 +ATOM 27 C2' A 1 16.900 0.910 5.350 1.00 0.00 +ATOM 28 1H2' A 1 16.600 1.820 5.060 1.00 0.00 +ATOM 29 O2' A 1 17.840 1.060 6.410 1.00 0.00 +ATOM 30 2HO' A 1 17.420 1.600 7.150 1.00 0.00 +ATOM 31 O3' A 1 15.700 0.220 7.290 1.00 0.00 +ATOM 32 P A 2 14.280 0.530 7.900 1.00 0.00 +ATOM 33 O1P A 2 14.390 -0.010 9.290 1.00 0.00 +ATOM 34 O2P A 2 13.160 -0.100 7.150 1.00 0.00 +ATOM 35 O5' A 2 14.210 2.130 7.830 1.00 0.00 +ATOM 36 C5' A 2 15.380 2.910 7.550 1.00 0.00 +ATOM 37 1H5' A 2 15.960 2.390 6.930 1.00 0.00 +ATOM 38 2H5' A 2 15.860 3.070 8.410 1.00 0.00 +ATOM 39 C4' A 2 15.050 4.200 6.950 1.00 0.00 +ATOM 40 H4' A 2 15.630 4.770 7.540 1.00 0.00 +ATOM 41 O4' A 2 15.470 4.270 5.630 1.00 0.00 +ATOM 42 C1' A 2 14.600 5.120 4.840 1.00 0.00 +ATOM 43 H1' A 2 15.060 5.780 4.250 1.00 0.00 +ATOM 44 N9 A 2 13.880 4.270 3.880 1.00 0.00 +ATOM 45 C8 A 2 13.540 2.950 4.120 1.00 0.00 +ATOM 46 H8 A 2 13.720 2.490 4.980 1.00 0.00 +ATOM 47 N7 A 2 12.960 2.370 3.100 1.00 0.00 +ATOM 48 C5 A 2 12.920 3.360 2.120 1.00 0.00 +ATOM 49 C6 A 2 12.390 3.330 0.800 1.00 0.00 +ATOM 50 N6 A 2 11.840 2.270 0.240 1.00 0.00 +ATOM 51 H61 A 2 11.780 1.410 0.740 1.00 0.00 +ATOM 52 H62 A 2 11.490 2.330 -0.690 1.00 0.00 +ATOM 53 N1 A 2 12.470 4.520 0.120 1.00 0.00 +ATOM 54 C2 A 2 13.040 5.620 0.710 1.00 0.00 +ATOM 55 H2 A 2 13.080 6.450 0.160 1.00 0.00 +ATOM 56 N3 A 2 13.560 5.710 1.940 1.00 0.00 +ATOM 57 C4 A 2 13.470 4.520 2.580 1.00 0.00 +ATOM 58 C3' A 2 13.660 4.790 6.980 1.00 0.00 +ATOM 59 H3' A 2 12.960 4.060 6.950 1.00 0.00 +ATOM 60 C2' A 2 13.760 5.840 5.850 1.00 0.00 +ATOM 61 1H2' A 2 12.940 6.250 5.450 1.00 0.00 +ATOM 62 O2' A 2 14.540 6.880 6.470 1.00 0.00 +ATOM 63 2HO' A 2 13.980 7.360 7.150 1.00 0.00 +ATOM 64 O3' A 2 13.300 5.500 8.180 1.00 0.00 +ATOM 65 H3T A 2 12.360 5.840 8.100 1.00 0.00 +TER +ENDMDL diff --git a/regtest/basic/rt65/Makefile b/regtest/basic/rt65/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt65/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt65/TARGET.reference b/regtest/basic/rt65/TARGET.reference new file mode 100644 index 0000000000000000000000000000000000000000..95aa8528f8135c610d275207b44d6300870a7fc6 --- /dev/null +++ b/regtest/basic/rt65/TARGET.reference @@ -0,0 +1,13 @@ +#! FIELDS time e1 sigma_e1 height biasf +#! SET multivariate false +#! SET min_e1 -pi +#! SET max_e1 pi + 0.002 -1.903205551688819 0.15 9.109750009330055e-06 1 + 0.004 -2.96314509497333 0.15 1.185709146847737e-05 1 + 0.006 -2.563611512401551 0.15 3.459682279642131e-06 1 + 0.008 -3.120966152841994 0.15 2.627063088737373e-05 1 + 0.01 -2.640309461910613 0.15 3.857669512410835e-06 1 + 0.012 -2.981598623047649 0.15 1.18570902777194e-05 1 + 0.014 -1.30629526983071 0.15 2.684491613922633e-05 1 + 0.016 -2.503951571795555 0.15 3.399120208955464e-06 1 + 0.018 -3.014247277468189 0.15 1.387646340580046e-05 1 diff --git a/regtest/basic/rt65/config b/regtest/basic/rt65/config new file mode 100644 index 0000000000000000000000000000000000000000..bd5f5c17c4a1d494bff6b6c49556ee0fb2c6f792 --- /dev/null +++ b/regtest/basic/rt65/config @@ -0,0 +1,2 @@ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz" diff --git a/regtest/basic/rt65/plumed.dat b/regtest/basic/rt65/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..6365032dc62d4fff4c1c610882c68db40f51791b --- /dev/null +++ b/regtest/basic/rt65/plumed.dat @@ -0,0 +1,5 @@ +MOLINFO STRUCTURE=AA.pdb MOLTYPE=rna + +e1: TORSION ATOMS=@epsilon-1 + +t: METAD ARG=e1 SIGMA=0.15 PACE=1 TAU=200 DAMPFACTOR=100 TARGET=tgt_e1 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 FILE=TARGET TEMP=300 diff --git a/regtest/basic/rt65/tgt_e1 b/regtest/basic/rt65/tgt_e1 new file mode 100644 index 0000000000000000000000000000000000000000..c625de5ce34191dc56db5127735f22c1e40acad2 --- /dev/null +++ b/regtest/basic/rt65/tgt_e1 @@ -0,0 +1,205 @@ +#! FIELDS e1 t.target der_e1 +#! SET min_e1 -pi +#! SET max_e1 pi +#! SET nbins_e1 200 +#! SET periodic_e1 true + -3.14159 5.10076 -12.70892 + -3.11018 4.70239 -12.67962 + -3.07876 4.30407 -12.68027 + -3.04734 3.90566 -12.65820 + -3.01593 3.50873 -12.56070 + -2.98451 3.11645 -12.34584 + -2.95310 2.73302 -11.98905 + -2.92168 2.36315 -11.48303 + -2.89026 2.01152 -10.83462 + -2.85885 1.68239 -10.06301 + -2.82743 1.37924 -9.19536 + -2.79602 1.10463 -8.25853 + -2.76460 0.86035 -7.27827 + -2.73319 0.64733 -6.27846 + -2.70177 0.46586 -5.27871 + -2.67035 0.31565 -4.29520 + -2.63894 0.19598 -3.33913 + -2.60752 0.10585 -2.41815 + -2.57611 0.04405 -1.53788 + -2.54469 0.00922 -0.70101 + -2.51327 0.00000 0.09104 + -2.48186 0.01494 0.83725 + -2.45044 0.05261 1.53656 + -2.41903 0.11149 2.18707 + -2.38761 0.19002 2.78648 + -2.35619 0.28657 3.33221 + -2.32478 0.39939 3.82147 + -2.29336 0.52667 4.25183 + -2.26195 0.66654 4.62342 + -2.23053 0.81717 4.93553 + -2.19911 0.97665 5.18839 + -2.16770 1.14317 5.38294 + -2.13628 1.31487 5.51695 + -2.10487 1.48981 5.58462 + -2.07345 1.66576 5.57692 + -2.04203 1.84022 5.48097 + -2.01062 2.01014 5.28380 + -1.97920 2.17221 4.97850 + -1.94779 2.32295 4.56436 + -1.91637 2.45899 4.05604 + -1.88496 2.57780 3.48558 + -1.85354 2.67800 2.90046 + -1.82212 2.76004 2.35978 + -1.79071 2.82627 1.92248 + -1.75929 2.88083 1.64450 + -1.72788 2.92960 1.56915 + -1.69646 2.97943 1.71195 + -1.66504 3.03716 2.07025 + -1.63363 3.10950 2.62387 + -1.60221 3.20203 3.33816 + -1.57080 3.31925 4.17143 + -1.53938 3.46413 5.07054 + -1.50796 3.63784 5.97985 + -1.47655 3.83984 6.84656 + -1.44513 4.06801 7.62050 + -1.41372 4.31866 8.25743 + -1.38230 4.58685 8.73061 + -1.35088 4.86722 9.03758 + -1.31947 5.15470 9.20074 + -1.28805 5.44532 9.27486 + -1.25664 5.73745 9.33973 + -1.22522 6.03215 9.47554 + -1.19381 6.33282 9.75711 + -1.16239 6.64521 10.22904 + -1.13097 6.97553 10.90943 + -1.09956 7.33067 11.77148 + -1.06814 7.71514 12.75565 + -1.03673 8.13212 13.79332 + -1.00531 8.58181 14.77995 + -0.97389 9.06078 15.61190 + -0.94248 9.56273 16.16983 + -0.91106 10.07676 16.32518 + -0.87965 10.58848 16.02464 + -0.84823 11.08362 15.28715 + -0.81681 11.54900 14.17647 + -0.78540 11.97436 12.86211 + -0.75398 12.35715 11.57633 + -0.72257 12.70172 10.55300 + -0.69115 13.02022 9.88103 + -0.65973 13.32257 9.50496 + -0.62832 13.61742 9.40240 + -0.59690 13.91333 9.43842 + -0.56549 14.21046 9.44831 + -0.53407 14.50698 9.34280 + -0.50265 14.79749 9.04752 + -0.47124 15.07546 8.52664 + -0.43982 15.33323 7.74502 + -0.40841 15.56209 6.80145 + -0.37699 15.76058 5.80952 + -0.34558 15.92712 4.90263 + -0.31416 16.06862 4.15626 + -0.28274 16.18826 3.55378 + -0.25133 16.29191 2.98214 + -0.21991 16.37564 2.29118 + -0.18850 16.43587 1.31572 + -0.15708 16.45830 -0.09998 + -0.12566 16.42959 -1.82144 + -0.09425 16.34386 -3.60730 + -0.06283 16.20294 -5.18707 + -0.03142 16.01795 -6.30761 + 0.00000 15.80662 -6.83201 + 0.03142 15.58868 -6.76985 + 0.06283 15.38125 -6.23660 + 0.09425 15.19682 -5.36388 + 0.12566 15.04423 -4.28282 + 0.15708 14.92772 -3.11155 + 0.18850 14.84872 -1.93712 + 0.21991 14.80601 -0.84119 + 0.25133 14.79587 0.12393 + 0.28274 14.81380 0.87287 + 0.31416 14.85071 1.34688 + 0.34558 14.89842 1.51588 + 0.37699 14.94596 1.30661 + 0.40841 14.98052 0.68187 + 0.43982 14.98880 -0.32791 + 0.47124 14.95992 -1.69025 + 0.50265 14.88260 -3.29052 + 0.53407 14.75317 -4.96947 + 0.56549 14.57036 -6.58050 + 0.59690 14.33970 -7.94522 + 0.62832 14.07115 -8.95276 + 0.65973 13.77719 -9.54424 + 0.69115 13.47147 -9.71559 + 0.72257 13.16674 -9.52214 + 0.75398 12.87318 -9.04455 + 0.78540 12.59845 -8.35746 + 0.81681 12.34806 -7.53288 + 0.84823 12.12515 -6.63737 + 0.87965 11.93102 -5.70555 + 0.91106 11.76666 -4.77067 + 0.94248 11.63127 -3.85511 + 0.97389 11.52443 -2.96150 + 1.00531 11.44519 -2.10886 + 1.03673 11.39193 -1.30973 + 1.06814 11.36290 -0.57795 + 1.09956 11.35562 0.06564 + 1.13097 11.36702 0.60908 + 1.16239 11.39388 1.04956 + 1.19381 11.43297 1.39725 + 1.22522 11.48168 1.67383 + 1.25664 11.53814 1.91235 + 1.28805 11.60183 2.15400 + 1.31947 11.67348 2.43040 + 1.35088 11.75454 2.78076 + 1.38230 11.84820 3.21639 + 1.41372 11.95663 3.73112 + 1.44513 12.08264 4.31252 + 1.47655 12.22760 4.93997 + 1.50796 12.39302 5.59522 + 1.53938 12.57915 6.22538 + 1.57080 12.78417 6.81465 + 1.60221 13.00733 7.31439 + 1.63363 13.24375 7.69216 + 1.66504 13.49064 7.92523 + 1.69646 13.74171 7.96631 + 1.72788 13.99118 7.82705 + 1.75929 14.23350 7.52661 + 1.79071 14.46409 7.07963 + 1.82212 14.67832 6.56183 + 1.85354 14.87639 6.02293 + 1.88496 15.05676 5.48870 + 1.91637 15.22125 4.97648 + 1.94779 15.36943 4.47050 + 1.97920 15.50214 3.93312 + 2.01062 15.61656 3.25777 + 2.04203 15.70683 2.41601 + 2.07345 15.76836 1.35324 + 2.10487 15.79186 0.07937 + 2.13628 15.77335 -1.32078 + 2.16770 15.70887 -2.78132 + 2.19911 15.59859 -4.15591 + 2.23053 15.44775 -5.35838 + 2.26195 15.26192 -6.29576 + 2.29336 15.05217 -6.91512 + 2.32478 14.82742 -7.29068 + 2.35619 14.59409 -7.47898 + 2.38761 14.35751 -7.52943 + 2.41903 14.12100 -7.53571 + 2.45044 13.88403 -7.59844 + 2.48186 13.64358 -7.73822 + 2.51327 13.39782 -7.97864 + 2.54469 13.14226 -8.41694 + 2.57611 12.86897 -9.08704 + 2.60752 12.57131 -9.95794 + 2.63894 12.24329 -11.01270 + 2.67035 11.87936 -12.16703 + 2.70177 11.47881 -13.30580 + 2.73319 11.04332 -14.32339 + 2.76460 10.57884 -15.12139 + 2.79602 10.09323 -15.64548 + 2.82743 9.59582 -15.88386 + 2.85885 9.09522 -15.86574 + 2.89026 8.59895 -15.63372 + 2.92168 8.11292 -15.24911 + 2.95310 7.64082 -14.77260 + 2.98451 7.18473 -14.26221 + 3.01593 6.74469 -13.77231 + 3.04734 6.31939 -13.34976 + 3.07876 5.90590 -13.02634 + 3.11018 5.50091 -12.81419 diff --git a/regtest/basic/rt65/trajectory.xyz b/regtest/basic/rt65/trajectory.xyz new file mode 100644 index 0000000000000000000000000000000000000000..efd55fc9798338c494ff980f338bdc8bdf9748ad --- /dev/null +++ b/regtest/basic/rt65/trajectory.xyz @@ -0,0 +1,670 @@ +65 + generated by VMD + H5T 14.847420 1.772776 4.201096 + O5' 14.896201 1.694230 4.226919 + C5' 14.992702 1.713513 4.336967 + 1H5' 15.043725 1.617648 4.346333 + 2H5' 14.931581 1.744887 4.421588 + C4' 15.109325 1.815422 4.313169 + H4' 15.187816 1.806181 4.388236 + O4' 15.167566 1.808275 4.180243 + C1' 15.187524 1.937432 4.125737 + H1' 15.288992 1.958157 4.091741 + N9 15.113276 1.952933 3.995719 + C8 15.022908 1.873954 3.928178 + H8 14.982371 1.781079 3.965527 + N7 14.971737 1.930705 3.820266 + C5 15.029648 2.053877 3.819370 + C6 15.025768 2.167929 3.734162 + N6 14.939121 2.182113 3.633917 + H61 14.914086 2.100017 3.580677 + H62 14.937536 2.270351 3.584798 + N1 15.103413 2.275954 3.754111 + C2 15.182701 2.273724 3.855718 + H2 15.259680 2.349052 3.863716 + N3 15.187340 2.182850 3.952467 + C4 15.120228 2.070090 3.922029 + C3' 15.035816 1.958286 4.311849 + H3' 14.939285 1.948002 4.262280 + C2' 15.148665 2.036268 4.234992 + 1H2' 15.110026 2.132472 4.201334 + O2' 15.260274 2.057905 4.323319 + 2HO' 15.230085 2.128216 4.381293 + O3' 15.023906 1.998978 4.444931 + P 14.882421 2.034298 4.503669 + O1P 14.885519 2.029100 4.653514 + O2P 14.778923 1.947499 4.435366 + O5' 14.872825 2.189016 4.459605 + C5' 14.940541 2.299417 4.518781 + 1H5' 15.049508 2.297146 4.517267 + 2H5' 14.923553 2.312758 4.625619 + C4' 14.913382 2.437655 4.441618 + H4' 14.960114 2.516044 4.501219 + O4' 14.991676 2.446961 4.318547 + C1' 14.894224 2.496199 4.223132 + H1' 14.937422 2.573962 4.160140 + N9 14.843146 2.395506 4.128749 + C8 14.852216 2.257627 4.142356 + H8 14.904563 2.207837 4.222633 + N7 14.785973 2.194726 4.048380 + C5 14.742547 2.293209 3.962341 + C6 14.664241 2.302546 3.850103 + N6 14.625215 2.203424 3.779305 + H61 14.641452 2.107252 3.805538 + H62 14.581784 2.236622 3.694378 + N1 14.626487 2.422118 3.794508 + C2 14.678065 2.530943 3.851064 + H2 14.648037 2.626358 3.810341 + N3 14.751561 2.538620 3.962151 + C4 14.777925 2.415613 4.010852 + C3' 14.765208 2.460481 4.413977 + H3' 14.716369 2.371144 4.375062 + C2' 14.776618 2.561126 4.300804 + 1H2' 14.684395 2.563750 4.242760 + O2' 14.824705 2.695651 4.325369 + 2HO' 14.799959 2.754887 4.253991 + O3' 14.698467 2.513825 4.521744 + H3T 14.609154 2.545954 4.507367 +65 + generated by VMD + H5T 14.797546 1.832525 4.381888 + O5' 14.806289 1.752446 4.329672 + C5' 14.901293 1.757977 4.228772 + 1H5' 14.866888 1.819771 4.145833 + 2H5' 14.918494 1.657468 4.190259 + C4' 15.033164 1.817925 4.277514 + H4' 15.069221 1.754881 4.358793 + O4' 15.126022 1.812059 4.162668 + C1' 15.183326 1.943732 4.138662 + H1' 15.291444 1.942941 4.124839 + N9 15.113312 2.005918 4.016412 + C8 15.045125 1.944269 3.916965 + H8 15.032977 1.837563 3.928374 + N7 14.988688 2.016555 3.824484 + C5 15.039663 2.141150 3.857107 + C6 15.037766 2.266198 3.798166 + N6 14.971131 2.300894 3.689602 + H61 14.896909 2.239116 3.660015 + H62 14.976900 2.397799 3.661726 + N1 15.099638 2.373748 3.845444 + C2 15.175701 2.353911 3.952780 + H2 15.221227 2.444624 3.989691 + N3 15.194207 2.237123 4.019596 + C4 15.114303 2.136575 3.968732 + C3' 15.035360 1.964626 4.320169 + H3' 14.954812 2.020132 4.272085 + C2' 15.161895 2.026635 4.264152 + 1H2' 15.151196 2.132333 4.239770 + O2' 15.274509 1.995500 4.336793 + 2HO' 15.286169 2.077091 4.386017 + O3' 15.036485 1.982491 4.461981 + P 14.913964 2.036578 4.537579 + O1P 14.941110 2.042828 4.677788 + O2P 14.806670 1.942226 4.497838 + O5' 14.878706 2.181873 4.480193 + C5' 14.973777 2.282000 4.497470 + 1H5' 15.074605 2.240984 4.491771 + 2H5' 14.957283 2.328591 4.594621 + C4' 14.960764 2.394531 4.390433 + H4' 15.028895 2.476485 4.413289 + O4' 14.989053 2.357359 4.260358 + C1' 14.904777 2.425674 4.175336 + H1' 14.968537 2.474184 4.101429 + N9 14.813373 2.335255 4.105164 + C8 14.774955 2.208137 4.129881 + H8 14.794060 2.151025 4.219532 + N7 14.713981 2.147487 4.031319 + C5 14.708177 2.242913 3.936696 + C6 14.646914 2.245469 3.808760 + N6 14.571647 2.156780 3.749764 + H61 14.542524 2.073044 3.798148 + H62 14.520075 2.188365 3.668870 + N1 14.641324 2.362669 3.741292 + C2 14.701813 2.466049 3.798936 + H2 14.706003 2.556145 3.739528 + N3 14.766210 2.474183 3.914001 + C4 14.754867 2.359369 3.985221 + C3' 14.813626 2.453006 4.397973 + H3' 14.738989 2.373738 4.392804 + C2' 14.815772 2.521017 4.262980 + 1H2' 14.713857 2.519253 4.224363 + O2' 14.874209 2.646233 4.260289 + 2HO' 14.833235 2.714067 4.314472 + O3' 14.786455 2.538643 4.511051 + H3T 14.695704 2.525192 4.539330 +65 + generated by VMD + H5T 15.097142 1.668326 4.109947 + O5' 15.046495 1.665248 4.191442 + C5' 15.124683 1.723198 4.293117 + 1H5' 15.228861 1.691790 4.299565 + 2H5' 15.079405 1.705176 4.390616 + C4' 15.129340 1.872468 4.275512 + H4' 15.210347 1.907524 4.339464 + O4' 15.177201 1.902492 4.148199 + C1' 15.117216 2.023489 4.100878 + H1' 15.194286 2.099443 4.087759 + N9 15.043651 2.020701 3.973052 + C8 14.951991 1.931444 3.935999 + H8 14.914091 1.855570 4.002862 + N7 14.922978 1.937139 3.812580 + C5 15.002272 2.045211 3.763760 + C6 15.012959 2.114496 3.641779 + N6 14.968732 2.067341 3.526960 + H61 14.917503 1.980394 3.531065 + H62 15.008677 2.109936 3.444552 + N1 15.095745 2.211320 3.623265 + C2 15.165342 2.253631 3.734057 + H2 15.232390 2.335036 3.710782 + N3 15.165565 2.198909 3.857847 + C4 15.074628 2.093823 3.866636 + C3' 15.002029 1.945333 4.306546 + H3' 14.916491 1.879201 4.292741 + C2' 15.017333 2.071405 4.210642 + 1H2' 14.918507 2.098437 4.173444 + O2' 15.087488 2.175789 4.271819 + 2HO' 15.026233 2.213833 4.335194 + O3' 14.990348 1.980879 4.446596 + P 14.857903 2.037183 4.513322 + O1P 14.877825 2.029214 4.656148 + O2P 14.744095 1.961902 4.460282 + O5' 14.852118 2.185948 4.469699 + C5' 14.933087 2.285940 4.539681 + 1H5' 15.038389 2.257839 4.541404 + 2H5' 14.902606 2.281691 4.644247 + C4' 14.931292 2.435342 4.486126 + H4' 14.989725 2.502450 4.549078 + O4' 14.968204 2.445903 4.352262 + C1' 14.856408 2.502898 4.277845 + H1' 14.897898 2.580996 4.214125 + N9 14.795577 2.400006 4.190372 + C8 14.714306 2.291367 4.222795 + H8 14.663243 2.271842 4.315938 + N7 14.668910 2.232421 4.112843 + C5 14.746554 2.287563 4.010130 + C6 14.754593 2.257437 3.872097 + N6 14.685724 2.157914 3.813751 + H61 14.630732 2.100684 3.876213 + H62 14.707831 2.134947 3.717914 + N1 14.837722 2.329980 3.800696 + C2 14.913857 2.422629 3.854674 + H2 14.974173 2.482054 3.787631 + N3 14.916680 2.462957 3.981540 + C4 14.825435 2.390300 4.058403 + C3' 14.781671 2.480878 4.496495 + H3' 14.724883 2.388146 4.488949 + C2' 14.764706 2.572741 4.378519 + 1H2' 14.664557 2.589872 4.339051 + O2' 14.821342 2.697761 4.413458 + 2HO' 14.797153 2.759951 4.344442 + O3' 14.746025 2.547402 4.618172 + H3T 14.761264 2.641381 4.605847 +65 + generated by VMD + H5T 14.896517 1.722039 4.256091 + O5' 14.974108 1.684743 4.213608 + C5' 15.073586 1.678005 4.311006 + 1H5' 15.153643 1.606393 4.292474 + 2H5' 15.034431 1.655961 4.410314 + C4' 15.144793 1.821773 4.321304 + H4' 15.203806 1.826254 4.412838 + O4' 15.215021 1.849773 4.200249 + C1' 15.197684 1.988282 4.162799 + H1' 15.298632 2.026277 4.147079 + N9 15.109707 1.993706 4.034468 + C8 15.059310 1.889387 3.965481 + H8 15.045170 1.791467 4.008790 + N7 15.010215 1.916534 3.847403 + C5 15.035903 2.048973 3.829019 + C6 15.011794 2.141888 3.726766 + N6 14.947181 2.125660 3.618889 + H61 14.891392 2.042211 3.607724 + H62 14.907223 2.203487 3.568419 + N1 15.041734 2.272362 3.741960 + C2 15.094986 2.307462 3.863274 + H2 15.129761 2.407641 3.883739 + N3 15.128124 2.226311 3.965864 + C4 15.096125 2.097537 3.941687 + C3' 15.044984 1.935202 4.337620 + H3' 14.957216 1.921462 4.274460 + C2' 15.120823 2.054060 4.281669 + 1H2' 15.057999 2.132215 4.238936 + O2' 15.215878 2.101759 4.370345 + 2HO' 15.190849 2.057137 4.451575 + O3' 15.012177 1.959000 4.471820 + P 14.865489 2.009048 4.514957 + O1P 14.856316 2.014251 4.664734 + O2P 14.761842 1.937513 4.440003 + O5' 14.857528 2.160836 4.464005 + C5' 14.936448 2.263116 4.522058 + 1H5' 15.043159 2.254232 4.542422 + 2H5' 14.909718 2.284791 4.625481 + C4' 14.933058 2.391823 4.437636 + H4' 15.002481 2.461632 4.484410 + O4' 14.965080 2.359071 4.306986 + C1' 14.914851 2.449100 4.208991 + H1' 14.991192 2.515312 4.168135 + N9 14.842881 2.366482 4.105685 + C8 14.784214 2.243840 4.124059 + H8 14.818416 2.176592 4.201338 + N7 14.701168 2.202450 4.028914 + C5 14.690821 2.318115 3.943541 + C6 14.620112 2.362557 3.829230 + N6 14.531917 2.297515 3.759082 + H61 14.494678 2.206164 3.780740 + H62 14.508058 2.343673 3.672473 + N1 14.654975 2.467176 3.760733 + C2 14.757774 2.538561 3.802464 + H2 14.788578 2.614861 3.732509 + N3 14.823767 2.523345 3.918492 + C4 14.781515 2.410989 3.989729 + C3' 14.798530 2.466371 4.421867 + H3' 14.713267 2.398849 4.414640 + C2' 14.820069 2.541733 4.291849 + 1H2' 14.721073 2.533303 4.247020 + O2' 14.879740 2.668829 4.295744 + 2HO' 14.853123 2.709278 4.212851 + O3' 14.777799 2.564872 4.524009 + H3T 14.774690 2.652156 4.484158 +65 + generated by VMD + H5T 15.206599 1.572029 4.334027 + O5' 15.143420 1.613157 4.393466 + C5' 15.204591 1.721485 4.460211 + 1H5' 15.302390 1.686471 4.493228 + 2H5' 15.145994 1.749638 4.547704 + C4' 15.222277 1.839862 4.366666 + H4' 15.296083 1.905875 4.412229 + O4' 15.274338 1.807258 4.236629 + C1' 15.236064 1.914908 4.149570 + H1' 15.330606 1.960101 4.119559 + N9 15.180844 1.859583 4.024785 + C8 15.061384 1.800116 3.998049 + H8 14.979607 1.784122 4.066754 + N7 15.068254 1.739242 3.884995 + C5 15.188682 1.768900 3.825654 + C6 15.254227 1.730517 3.714267 + N6 15.197144 1.668724 3.611931 + H61 15.097814 1.651520 3.618143 + H62 15.253335 1.657661 3.528737 + N1 15.380466 1.758555 3.696045 + C2 15.438334 1.837651 3.782535 + H2 15.538693 1.860716 3.749975 + N3 15.386237 1.887903 3.893170 + C4 15.259776 1.848152 3.907741 + C3' 15.095292 1.915299 4.334499 + H3' 15.010189 1.854632 4.303551 + C2' 15.135535 2.008978 4.223885 + 1H2' 15.057730 2.028799 4.150165 + O2' 15.213609 2.121090 4.267405 + 2HO' 15.162492 2.179283 4.324121 + O3' 15.074284 1.989543 4.453595 + P 14.952164 2.082008 4.470041 + O1P 14.937928 2.104555 4.612800 + O2P 14.839347 2.013339 4.405234 + O5' 14.979296 2.222763 4.399913 + C5' 14.892916 2.333297 4.425739 + 1H5' 14.942754 2.425604 4.396129 + 2H5' 14.868936 2.344323 4.531496 + C4' 14.762017 2.328242 4.346614 + H4' 14.687031 2.274320 4.404495 + O4' 14.715004 2.463836 4.325877 + C1' 14.642533 2.468390 4.202215 + H1' 14.537689 2.456767 4.229668 + N9 14.660139 2.595785 4.130150 + C8 14.765982 2.642884 4.050838 + H8 14.863976 2.597805 4.045431 + N7 14.742874 2.750244 3.983194 + C5 14.609942 2.788411 4.021593 + C6 14.530947 2.904861 4.004297 + N6 14.577147 3.017766 3.945367 + H61 14.671611 3.011784 3.910125 + H62 14.516243 3.094875 3.922008 + N1 14.402965 2.905596 4.044899 + C2 14.356116 2.800324 4.114378 + H2 14.253911 2.798593 4.149237 + N3 14.422529 2.684535 4.147936 + C4 14.554123 2.689645 4.097775 + C3' 14.759785 2.258157 4.211955 + H3' 14.862022 2.244558 4.176696 + C2' 14.688461 2.351718 4.114935 + 1H2' 14.758523 2.390571 4.041025 + O2' 14.583876 2.283096 4.050872 + 2HO' 14.579090 2.200263 4.099160 + O3' 14.699176 2.129625 4.228271 + H3T 14.759976 2.086417 4.288707 +65 + generated by VMD + H5T 14.837190 1.731764 4.112862 + O5' 14.835567 1.749919 4.207116 + C5' 14.955059 1.709752 4.264459 + 1H5' 14.994122 1.636536 4.193788 + 2H5' 14.941088 1.676506 4.367320 + C4' 15.058025 1.817933 4.264746 + H4' 15.131132 1.773256 4.332129 + O4' 15.109529 1.845337 4.136002 + C1' 15.138430 1.984277 4.128410 + H1' 15.244407 1.999515 4.107976 + N9 15.070132 2.041045 4.008841 + C8 14.990027 1.973175 3.921563 + H8 14.971063 1.869021 3.942928 + N7 14.973977 2.028135 3.807398 + C5 15.029313 2.159239 3.827452 + C6 15.046778 2.267987 3.746533 + N6 15.005386 2.286913 3.620339 + H61 14.965146 2.209908 3.568843 + H62 15.012429 2.378862 3.579145 + N1 15.107679 2.380051 3.796883 + C2 15.159229 2.371572 3.920658 + H2 15.206707 2.461028 3.958174 + N3 15.163549 2.271095 4.005847 + C4 15.083906 2.169787 3.953650 + C3' 15.001925 1.947165 4.323164 + H3' 14.907749 1.969282 4.272937 + C2' 15.103126 2.048822 4.258628 + 1H2' 15.061421 2.148594 4.244948 + O2' 15.219626 2.062929 4.344001 + 2HO' 15.204728 1.999661 4.414649 + O3' 14.985111 1.958341 4.462287 + P 14.870660 2.053093 4.523168 + O1P 14.890329 2.040473 4.667353 + O2P 14.740082 2.006428 4.468818 + O5' 14.879867 2.213993 4.478765 + C5' 15.000712 2.295078 4.505804 + 1H5' 15.093207 2.240039 4.488584 + 2H5' 15.007841 2.320825 4.611480 + C4' 15.016975 2.416266 4.416747 + H4' 15.119471 2.451387 4.428679 + O4' 15.012310 2.368953 4.283223 + C1' 14.885431 2.408447 4.231414 + H1' 14.909578 2.486356 4.159110 + N9 14.828690 2.302046 4.146806 + C8 14.770106 2.182823 4.181708 + H8 14.763678 2.144738 4.282567 + N7 14.724207 2.113139 4.078411 + C5 14.738846 2.199121 3.968082 + C6 14.685157 2.199994 3.839454 + N6 14.641347 2.088488 3.783013 + H61 14.630588 2.003700 3.836828 + H62 14.617175 2.091475 3.684993 + N1 14.685962 2.312217 3.769986 + C2 14.738795 2.421787 3.819924 + H2 14.743470 2.510610 3.758665 + N3 14.788108 2.434139 3.945859 + C4 14.788066 2.318882 4.016373 + C3' 14.902862 2.517875 4.438258 + H3' 14.862687 2.518752 4.539581 + C2' 14.798081 2.468604 4.336346 + 1H2' 14.725121 2.396255 4.372725 + O2' 14.722972 2.571498 4.275081 + 2HO' 14.634643 2.551233 4.306754 + O3' 14.944068 2.643189 4.387441 + H3T 14.875720 2.667839 4.324697 +65 + generated by VMD + H5T 15.025169 1.552304 4.239150 + O5' 15.015182 1.647334 4.248394 + C5' 15.141973 1.709659 4.291545 + 1H5' 15.226773 1.672057 4.234307 + 2H5' 15.151942 1.692474 4.398718 + C4' 15.149358 1.861311 4.269546 + H4' 15.244267 1.898158 4.308477 + O4' 15.161581 1.876086 4.133709 + C1' 15.109478 2.011050 4.104973 + H1' 15.190284 2.083412 4.115696 + N9 15.053378 2.010486 3.974542 + C8 14.949608 1.939907 3.926584 + H8 14.888913 1.876979 3.989987 + N7 14.924644 1.959011 3.802988 + C5 15.020497 2.055530 3.767023 + C6 15.033942 2.135434 3.652987 + N6 14.963105 2.128827 3.540459 + H61 14.895276 2.054775 3.529661 + H62 14.982648 2.205026 3.477112 + N1 15.124428 2.225896 3.646025 + C2 15.208601 2.243128 3.748986 + H2 15.282596 2.319057 3.728404 + N3 15.205704 2.173504 3.865497 + C4 15.105607 2.076787 3.868620 + C3' 15.021268 1.940332 4.306942 + H3' 14.940172 1.869729 4.289064 + C2' 15.014707 2.060263 4.211948 + 1H2' 14.914454 2.080501 4.174254 + O2' 15.075030 2.181257 4.269489 + 2HO' 15.030182 2.202334 4.351711 + O3' 15.009482 1.974985 4.448845 + P 14.874564 2.036387 4.506008 + O1P 14.874916 2.025261 4.649406 + O2P 14.763107 1.972056 4.434628 + O5' 14.872576 2.186512 4.459989 + C5' 14.934460 2.285841 4.539440 + 1H5' 15.041437 2.264965 4.540383 + 2H5' 14.903284 2.279682 4.643705 + C4' 14.913041 2.433059 4.492862 + H4' 14.969533 2.501193 4.556480 + O4' 14.958048 2.439136 4.359442 + C1' 14.860572 2.499717 4.269575 + H1' 14.896607 2.576455 4.201065 + N9 14.789545 2.409343 4.182176 + C8 14.689377 2.324483 4.217869 + H8 14.648006 2.309146 4.316444 + N7 14.635345 2.260870 4.122424 + C5 14.720469 2.293509 4.015628 + C6 14.723079 2.253921 3.878083 + N6 14.635610 2.177386 3.811405 + H61 14.557884 2.135336 3.860309 + H62 14.657583 2.147101 3.717592 + N1 14.824955 2.302587 3.803629 + C2 14.915488 2.387402 3.852718 + H2 14.992708 2.423151 3.786211 + N3 14.912703 2.441381 3.973917 + C4 14.813445 2.387689 4.050976 + C3' 14.766768 2.486320 4.491781 + H3' 14.692776 2.406437 4.486772 + C2' 14.760048 2.572060 4.368409 + 1H2' 14.659533 2.583792 4.327912 + O2' 14.821878 2.698505 4.390593 + 2HO' 14.758530 2.751030 4.440028 + O3' 14.742419 2.565792 4.609941 + H3T 14.715851 2.655730 4.589423 +65 + generated by VMD + H5T 15.179457 1.741104 3.900982 + O5' 15.103093 1.777243 3.855390 + C5' 14.987530 1.777926 3.937434 + 1H5' 14.967832 1.672874 3.958816 + 2H5' 14.901471 1.825049 3.889954 + C4' 15.013573 1.864984 4.067422 + H4' 14.926151 1.861565 4.132435 + O4' 15.123556 1.807494 4.143685 + C1' 15.224981 1.903663 4.148447 + H1' 15.223179 1.944826 4.249360 + N9 15.361039 1.850121 4.127141 + C8 15.475318 1.881727 4.191302 + H8 15.491652 1.957671 4.266335 + N7 15.580411 1.809070 4.159493 + C5 15.525576 1.719523 4.067212 + C6 15.583897 1.619220 3.989246 + N6 15.711239 1.582531 3.994646 + H61 15.773693 1.628168 4.059591 + H62 15.740669 1.513267 3.927286 + N1 15.511261 1.544478 3.904103 + C2 15.380339 1.574850 3.909242 + H2 15.319757 1.529302 3.832304 + N3 15.313910 1.665238 3.979821 + C4 15.392190 1.739197 4.052656 + C3' 15.048454 2.010539 4.040118 + H3' 15.015978 2.034432 3.938848 + C2' 15.203575 2.009545 4.043818 + 1H2' 15.250134 1.981461 3.949349 + O2' 15.259817 2.131708 4.089610 + 2HO' 15.228335 2.194728 4.024391 + O3' 14.996343 2.096307 4.138817 + P 14.842931 2.132808 4.145224 + O1P 14.781137 2.038660 4.245789 + O2P 14.795316 2.136425 4.007238 + O5' 14.834799 2.286782 4.197085 + C5' 14.907822 2.391318 4.137965 + 1H5' 14.892282 2.382674 4.030425 + 2H5' 15.012506 2.374146 4.163009 + C4' 14.869848 2.528366 4.193048 + H4' 14.926466 2.612052 4.152155 + O4' 14.729959 2.550426 4.171509 + C1' 14.672099 2.600095 4.289897 + H1' 14.700438 2.705135 4.296573 + N9 14.528367 2.588774 4.285998 + C8 14.441617 2.523839 4.366195 + H8 14.480587 2.475313 4.454459 + N7 14.320478 2.508995 4.321265 + C5 14.317728 2.592256 4.210869 + C6 14.226738 2.642013 4.115617 + N6 14.100051 2.607729 4.115785 + H61 14.057688 2.563380 4.196032 + H62 14.040026 2.665291 4.058475 + N1 14.257448 2.722378 4.012711 + C2 14.384749 2.753088 4.002584 + H2 14.405425 2.821341 3.921478 + N3 14.485984 2.723563 4.081551 + C4 14.445708 2.637608 4.183837 + C3' 14.897259 2.523561 4.344881 + H3' 14.964549 2.443965 4.376780 + C2' 14.751207 2.530166 4.402293 + 1H2' 14.724064 2.428333 4.430120 + O2' 14.738544 2.621317 4.511948 + 2HO' 14.752827 2.572472 4.593349 + O3' 14.964114 2.644466 4.377091 + H3T 14.943527 2.658123 4.469858 +65 + generated by VMD + H5T 14.654305 2.132374 4.221466 + O5' 14.740575 2.107329 4.187611 + C5' 14.770223 2.001941 4.275386 + 1H5' 14.682770 1.936934 4.272764 + 2H5' 14.775343 2.049791 4.373187 + C4' 14.906325 1.926109 4.267467 + H4' 14.921304 1.854206 4.348008 + O4' 14.918378 1.855741 4.144278 + C1' 15.050409 1.869009 4.097060 + H1' 15.093917 1.772598 4.070735 + N9 15.063756 1.958524 3.977970 + C8 15.001014 2.077048 3.948780 + H8 14.921307 2.113573 4.011842 + N7 15.042750 2.133699 3.837873 + C5 15.134868 2.046790 3.789779 + C6 15.219357 2.042315 3.676820 + N6 15.225701 2.128914 3.585231 + H61 15.156734 2.202191 3.576563 + H62 15.292335 2.109260 3.511917 + N1 15.294324 1.944477 3.643432 + C2 15.297135 1.842909 3.730301 + H2 15.361707 1.759751 3.706231 + N3 15.216388 1.823233 3.833624 + C4 15.141820 1.932562 3.862231 + C3' 15.032075 2.018549 4.281206 + H3' 15.013633 2.109337 4.223773 + C2' 15.133450 1.922012 4.208516 + 1H2' 15.215766 1.981275 4.168603 + O2' 15.173163 1.811780 4.291770 + 2HO' 15.207495 1.851636 4.372073 + O3' 15.071229 2.043559 4.415228 + P 15.125263 2.184964 4.445612 + O1P 15.223106 2.221821 4.341271 + O2P 15.170097 2.177119 4.584393 + O5' 15.002633 2.280640 4.437276 + C5' 14.952951 2.352589 4.547473 + 1H5' 15.029819 2.424535 4.575695 + 2H5' 14.940403 2.287287 4.633840 + C4' 14.815311 2.421970 4.523385 + H4' 14.772344 2.452369 4.618835 + O4' 14.831726 2.525931 4.423570 + C1' 14.726851 2.517488 4.325172 + H1' 14.695997 2.613786 4.284483 + N9 14.776684 2.453874 4.202466 + C8 14.905722 2.422574 4.163041 + H8 14.991037 2.433325 4.228383 + N7 14.913260 2.383031 4.039737 + C5 14.784368 2.388160 3.988065 + C6 14.729931 2.366491 3.860029 + N6 14.796456 2.313958 3.757921 + H61 14.894579 2.291887 3.767181 + H62 14.755410 2.300120 3.666680 + N1 14.598265 2.362259 3.847806 + C2 14.523367 2.396977 3.956361 + H2 14.417350 2.381791 3.942446 + N3 14.564178 2.428225 4.081981 + C4 14.701248 2.426260 4.089754 + C3' 14.712963 2.332113 4.464497 + H3' 14.761755 2.268072 4.391019 + C2' 14.620694 2.431362 4.389987 + 1H2' 14.553188 2.380996 4.320798 + O2' 14.547445 2.516590 4.477498 + 2HO' 14.519221 2.460116 4.549816 + O3' 14.634567 2.259115 4.558148 + H3T 14.678012 2.177521 4.584057 +65 + generated by VMD + H5T 15.139706 1.691906 4.119927 + O5' 15.097111 1.703936 4.205115 + C5' 15.182992 1.776412 4.292105 + 1H5' 15.282006 1.732136 4.281291 + 2H5' 15.149679 1.767901 4.395540 + C4' 15.173301 1.924599 4.260819 + H4' 15.238002 1.964472 4.338953 + O4' 15.213679 1.971138 4.134460 + C1' 15.118810 2.055132 4.090411 + H1' 15.163068 2.148366 4.055342 + N9 15.047133 1.996337 3.972012 + C8 14.963219 1.891788 3.962123 + H8 14.930859 1.835465 4.048404 + N7 14.912887 1.878921 3.839806 + C5 14.975141 1.974246 3.759592 + C6 14.970608 2.020350 3.629150 + N6 14.887928 1.976898 3.538360 + H61 14.811019 1.915833 3.561963 + H62 14.880107 2.045012 3.464197 + N1 15.039798 2.126328 3.587474 + C2 15.129487 2.187153 3.672333 + H2 15.185096 2.274561 3.641810 + N3 15.133538 2.158725 3.803795 + C4 15.056976 2.051141 3.842332 + C3' 15.024463 1.968347 4.283900 + H3' 14.957707 1.886816 4.256019 + C2' 15.016562 2.087369 4.195502 + 1H2' 14.919801 2.080824 4.145750 + O2' 15.053941 2.213798 4.260862 + 2HO' 14.991995 2.230488 4.332276 + O3' 14.996555 1.997096 4.419310 + P 14.848988 2.026661 4.468812 + O1P 14.836275 1.998193 4.610259 + O2P 14.759477 1.970746 4.369563 + O5' 14.839829 2.182147 4.456972 + C5' 14.883589 2.262748 4.560537 + 1H5' 14.984632 2.226203 4.578864 + 2H5' 14.829399 2.234568 4.650816 + C4' 14.886683 2.416690 4.528798 + H4' 14.948374 2.475328 4.596890 + O4' 14.945946 2.432028 4.398474 + C1' 14.859962 2.510331 4.322206 + H1' 14.907434 2.588217 4.262530 + N9 14.813416 2.427613 4.213445 + C8 14.712191 2.333448 4.227327 + H8 14.662790 2.314531 4.321485 + N7 14.679394 2.270390 4.110848 + C5 14.779932 2.319226 4.024812 + C6 14.808763 2.289957 3.889882 + N6 14.743375 2.197997 3.810560 + H61 14.666928 2.145288 3.850301 + H62 14.783525 2.182019 3.719271 + N1 14.899675 2.363994 3.823681 + C2 14.970441 2.454097 3.887055 + H2 15.029579 2.520691 3.825966 + N3 14.955811 2.482905 4.016510 + C4 14.860398 2.414614 4.081480 + C3' 14.742235 2.481310 4.524706 + H3' 14.664103 2.407829 4.505290 + C2' 14.754819 2.576566 4.405489 + 1H2' 14.659711 2.576680 4.352241 + O2' 14.789527 2.710984 4.440497 + 2HO' 14.723193 2.741502 4.502822 + O3' 14.725138 2.567655 4.638644 + H3T 14.673618 2.525369 4.707736