diff --git a/regtest/basic/rt-molinfo/Makefile b/regtest/basic/rt-molinfo/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-molinfo/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-molinfo/config b/regtest/basic/rt-molinfo/config new file mode 100644 index 0000000000000000000000000000000000000000..8aa5237159454be6d5df63ab4078ee04a7a61dc0 --- /dev/null +++ b/regtest/basic/rt-molinfo/config @@ -0,0 +1,2 @@ +type=driver +arg="--igro test.gro --plumed plumed.dat" diff --git a/regtest/basic/rt-molinfo/ions.gro.reference b/regtest/basic/rt-molinfo/ions.gro.reference new file mode 100644 index 0000000000000000000000000000000000000000..892eb2592f2270c7046730bfd5e48ed1e26361ce --- /dev/null +++ b/regtest/basic/rt-molinfo/ions.gro.reference @@ -0,0 +1,21 @@ +Made with PLUMED t=0.000000 +18 + 3097 NA NA 373 4.161 2.915 2.814 + 3098 NA NA 374 5.871 1.736 2.620 + 3099 NA NA 375 6.217 2.138 2.137 + 3100 NA NA 376 2.842 1.094 2.561 + 3101 NA NA 377 3.488 4.969 0.147 + 3102 NA NA 378 2.922 3.381 1.088 + 3103 NA NA 379 2.666 1.091 3.617 + 3104 NA NA 380 2.799 0.031 2.321 + 3105 NA NA 381 5.153 0.373 1.826 + 3106 NA NA 382 6.016 3.193 2.648 + 3107 NA NA 383 2.061 5.096 1.718 + 3108 NA NA 384 5.509 2.569 1.721 + 3109 CL CL 385 4.322 4.124 0.361 + 3110 CL CL 386 6.417 1.888 3.321 + 3111 CL CL 387 2.664 0.227 1.271 + 3112 CL CL 388 1.066 4.151 0.684 + 3113 CL CL 389 2.126 2.069 1.628 + 3114 CL CL 390 4.254 0.718 2.556 + 5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000 diff --git a/regtest/basic/rt-molinfo/nucleic.gro.reference b/regtest/basic/rt-molinfo/nucleic.gro.reference new file mode 100644 index 0000000000000000000000000000000000000000..dd685c57761badac3613e6e2bd35d6eea2e017a9 --- /dev/null +++ b/regtest/basic/rt-molinfo/nucleic.gro.reference @@ -0,0 +1,259 @@ +Made with PLUMED t=0.000000 +256 + 1RA5 H5T 1 4.244 3.090 1.918 + 1RA5 O5' 2 4.284 3.177 1.930 + 1RA5 C5' 3 4.423 3.155 1.944 + 1RA5 1H5' 4 4.447 3.058 1.901 + 1RA5 2H5' 5 4.442 3.161 2.051 + 1RA5 C4' 6 4.507 3.266 1.882 + 1RA5 H4' 7 4.607 3.252 1.923 + 1RA5 O4' 8 4.509 3.257 1.742 + 1RA5 C1' 9 4.493 3.385 1.685 + 1RA5 H1' 10 4.581 3.395 1.622 + 1RA5 N9 11 4.355 3.414 1.644 + 1RA5 C8 12 4.248 3.329 1.648 + 1RA5 H8 13 4.267 3.230 1.687 + 1RA5 N7 14 4.139 3.381 1.599 + 1RA5 C5 15 4.180 3.504 1.548 + 1RA5 C6 16 4.122 3.613 1.480 + 1RA5 N6 17 3.992 3.619 1.449 + 1RA5 H61 18 3.924 3.551 1.479 + 1RA5 H62 19 3.956 3.710 1.424 + 1RA5 N1 20 4.191 3.718 1.435 + 1RA5 C2 21 4.320 3.720 1.464 + 1RA5 H2 22 4.388 3.795 1.426 + 1RA5 N3 23 4.386 3.632 1.537 + 1RA5 C4 24 4.314 3.522 1.569 + 1RA5 C3' 25 4.469 3.408 1.923 + 1RA5 H3' 26 4.361 3.427 1.926 + 1RA5 C2' 27 4.530 3.477 1.801 + 1RA5 1H2' 28 4.490 3.578 1.789 + 1RA5 O2' 29 4.670 3.472 1.815 + 1RA5 2HO' 30 4.692 3.470 1.908 + 1RA5 O3' 31 4.535 3.444 2.042 + 2 RG P 32 4.475 3.539 2.157 + 2 RG O1P 33 4.581 3.541 2.260 + 2 RG O2P 34 4.338 3.491 2.189 + 2 RG O5' 35 4.472 3.688 2.097 + 2 RG C5' 36 4.589 3.759 2.063 + 2 RG 1H5' 37 4.657 3.685 2.021 + 2 RG 2H5' 38 4.639 3.797 2.153 + 2 RG C4' 39 4.566 3.876 1.968 + 2 RG H4' 40 4.656 3.937 1.971 + 2 RG O4' 41 4.519 3.839 1.840 + 2 RG C1' 42 4.422 3.935 1.804 + 2 RG H1' 43 4.441 3.967 1.702 + 2 RG N9 44 4.285 3.882 1.794 + 2 RG C8 45 4.226 3.776 1.857 + 2 RG H8 46 4.280 3.705 1.918 + 2 RG N7 47 4.107 3.746 1.814 + 2 RG C5 48 4.084 3.843 1.717 + 2 RG C6 49 3.968 3.876 1.643 + 2 RG O6 50 3.856 3.826 1.638 + 2 RG N1 51 3.981 3.986 1.559 + 2 RG H1 52 3.898 4.014 1.508 + 2 RG C2 53 4.095 4.063 1.556 + 2 RG N2 54 4.089 4.175 1.482 + 2 RG H21 55 3.999 4.197 1.440 + 2 RG H22 56 4.163 4.242 1.476 + 2 RG N3 57 4.205 4.039 1.628 + 2 RG C4 58 4.192 3.927 1.704 + 2 RG C3' 59 4.465 3.978 2.020 + 2 RG H3' 60 4.377 3.932 2.065 + 2 RG C2' 61 4.423 4.057 1.896 + 2 RG 1H2' 62 4.324 4.101 1.909 + 2 RG O2' 63 4.524 4.135 1.835 + 2 RG 2HO' 64 4.564 4.189 1.903 + 2 RG O3' 65 4.533 4.066 2.107 + 3 RC P 66 4.456 4.124 2.235 + 3 RC O1P 67 4.559 4.194 2.315 + 3 RC O2P 68 4.364 4.030 2.304 + 3 RC O5' 69 4.362 4.236 2.168 + 3 RC C5' 70 4.415 4.347 2.100 + 3 RC 1H5' 71 4.507 4.321 2.047 + 3 RC 2H5' 72 4.444 4.425 2.170 + 3 RC C4' 73 4.305 4.405 2.010 + 3 RC H4' 74 4.353 4.497 1.976 + 3 RC O4' 75 4.248 4.312 1.921 + 3 RC C1' 76 4.115 4.348 1.894 + 3 RC H1' 77 4.108 4.372 1.788 + 3 RC N1 78 4.020 4.239 1.925 + 3 RC C6 79 4.048 4.130 2.003 + 3 RC H6 80 4.138 4.123 2.063 + 3 RC C5 81 3.962 4.027 1.999 + 3 RC H5 82 3.983 3.935 2.052 + 3 RC C4 83 3.843 4.033 1.919 + 3 RC N4 84 3.759 3.929 1.921 + 3 RC H41 85 3.792 3.837 1.948 + 3 RC H42 86 3.671 3.940 1.873 + 3 RC N3 87 3.816 4.140 1.843 + 3 RC C2 88 3.903 4.244 1.851 + 3 RC O2 89 3.877 4.343 1.783 + 3 RC C3' 90 4.187 4.455 2.093 + 3 RC H3' 91 4.156 4.389 2.174 + 3 RC C2' 92 4.085 4.470 1.980 + 3 RC 1H2' 93 3.984 4.452 2.017 + 3 RC O2' 94 4.098 4.585 1.899 + 3 RC 2HO' 95 4.167 4.646 1.925 + 3 RC O3' 96 4.215 4.583 2.144 + 4RG3 P 97 4.155 4.634 2.285 + 4RG3 O1P 98 4.223 4.763 2.306 + 4RG3 O2P 99 4.173 4.522 2.381 + 4RG3 O5' 100 3.996 4.656 2.269 + 4RG3 C5' 101 3.961 4.762 2.182 + 4RG3 1H5' 102 4.011 4.757 2.086 + 4RG3 2H5' 103 3.990 4.857 2.226 + 4RG3 C4' 104 3.814 4.767 2.143 + 4RG3 H4' 105 3.795 4.853 2.080 + 4RG3 O4' 106 3.779 4.646 2.079 + 4RG3 C1' 107 3.652 4.611 2.130 + 4RG3 H1' 108 3.581 4.676 2.079 + 4RG3 N9 109 3.625 4.467 2.114 + 4RG3 C8 110 3.703 4.364 2.161 + 4RG3 H8 111 3.793 4.382 2.219 + 4RG3 N7 112 3.663 4.244 2.131 + 4RG3 C5 113 3.552 4.265 2.050 + 4RG3 C6 114 3.457 4.172 1.999 + 4RG3 O6 115 3.457 4.050 2.000 + 4RG3 N1 116 3.357 4.236 1.927 + 4RG3 H1 117 3.286 4.182 1.879 + 4RG3 C2 118 3.343 4.373 1.926 + 4RG3 N2 119 3.244 4.425 1.852 + 4RG3 H21 120 3.175 4.372 1.801 + 4RG3 H22 121 3.227 4.525 1.862 + 4RG3 N3 122 3.418 4.460 1.994 + 4RG3 C4 123 3.524 4.399 2.050 + 4RG3 C3' 124 3.730 4.784 2.270 + 4RG3 H3' 125 3.793 4.800 2.357 + 4RG3 C2' 126 3.657 4.651 2.278 + 4RG3 1H2' 127 3.725 4.582 2.328 + 4RG3 O2' 128 3.531 4.656 2.342 + 4RG3 2HO' 129 3.516 4.575 2.391 + 4RG3 O3' 130 3.637 4.890 2.255 + 4RG3 H3T 131 3.572 4.861 2.319 + 1RC5 H5T 132 2.634 3.727 1.763 + 1RC5 O5' 133 2.636 3.747 1.669 + 1RC5 C5' 134 2.553 3.857 1.641 + 1RC5 1H5' 135 2.466 3.850 1.706 + 1RC5 2H5' 136 2.522 3.834 1.539 + 1RC5 C4' 137 2.622 3.993 1.640 + 1RC5 H4' 138 2.549 4.070 1.616 + 1RC5 O4' 139 2.675 4.045 1.760 + 1RC5 C1' 140 2.802 4.099 1.733 + 1RC5 H1' 141 2.813 4.198 1.779 + 1RC5 N1 142 2.920 4.024 1.779 + 1RC5 C6 143 2.911 3.891 1.812 + 1RC5 H6 144 2.820 3.836 1.799 + 1RC5 C5 145 3.023 3.830 1.857 + 1RC5 H5 146 3.014 3.727 1.889 + 1RC5 C4 147 3.138 3.912 1.878 + 1RC5 N4 148 3.247 3.861 1.938 + 1RC5 H41 149 3.242 3.780 1.998 + 1RC5 H42 150 3.325 3.917 1.969 + 1RC5 N3 151 3.147 4.041 1.844 + 1RC5 C2 152 3.034 4.100 1.795 + 1RC5 O2 153 3.051 4.219 1.770 + 1RC5 C3' 154 2.735 3.997 1.537 + 1RC5 H3' 155 2.805 3.914 1.543 + 1RC5 C2' 156 2.813 4.120 1.582 + 1RC5 1H2' 157 2.914 4.128 1.543 + 1RC5 O2' 158 2.747 4.241 1.551 + 1RC5 2HO' 159 2.701 4.227 1.468 + 1RC5 O3' 160 2.681 4.015 1.408 + 2 RG P 161 2.764 3.967 1.279 + 2 RG O1P 162 2.683 4.010 1.163 + 2 RG O2P 163 2.805 3.826 1.297 + 2 RG O5' 164 2.889 4.067 1.292 + 2 RG C5' 165 2.898 4.188 1.219 + 2 RG 1H5' 166 2.814 4.253 1.243 + 2 RG 2H5' 167 2.901 4.162 1.114 + 2 RG C4' 168 3.018 4.280 1.244 + 2 RG H4' 169 2.994 4.383 1.214 + 2 RG O4' 170 3.054 4.277 1.380 + 2 RG C1' 171 3.194 4.278 1.393 + 2 RG H1' 172 3.221 4.359 1.462 + 2 RG N9 173 3.245 4.158 1.461 + 2 RG C8 174 3.203 4.028 1.471 + 2 RG H8 175 3.112 4.001 1.420 + 2 RG N7 176 3.276 3.950 1.546 + 2 RG C5 177 3.382 4.031 1.584 + 2 RG C6 178 3.491 4.012 1.673 + 2 RG O6 179 3.523 3.911 1.734 + 2 RG N1 180 3.571 4.125 1.690 + 2 RG H1 181 3.654 4.117 1.746 + 2 RG C2 182 3.539 4.248 1.636 + 2 RG N2 183 3.637 4.339 1.648 + 2 RG H21 184 3.716 4.316 1.706 + 2 RG H22 185 3.629 4.427 1.598 + 2 RG N3 186 3.434 4.269 1.556 + 2 RG C4 187 3.363 4.156 1.532 + 2 RG C3' 188 3.146 4.245 1.168 + 2 RG H3' 189 3.147 4.136 1.165 + 2 RG C2' 190 3.261 4.291 1.256 + 2 RG 1H2' 191 3.352 4.231 1.248 + 2 RG O2' 192 3.281 4.428 1.230 + 2 RG 2HO' 193 3.371 4.444 1.262 + 2 RG O3' 194 3.141 4.299 1.038 + 3 RC P 195 3.237 4.241 0.922 + 3 RC O1P 196 3.197 4.314 0.800 + 3 RC O2P 197 3.233 4.093 0.938 + 3 RC O5' 198 3.388 4.283 0.956 + 3 RC C5' 199 3.441 4.411 0.930 + 3 RC 1H5' 200 3.368 4.490 0.951 + 3 RC 2H5' 201 3.461 4.427 0.824 + 3 RC C4' 202 3.566 4.437 1.012 + 3 RC H4' 203 3.579 4.546 1.014 + 3 RC O4' 204 3.547 4.388 1.143 + 3 RC C1' 205 3.675 4.358 1.193 + 3 RC H1' 206 3.695 4.426 1.276 + 3 RC N1 207 3.668 4.218 1.238 + 3 RC C6 208 3.582 4.125 1.188 + 3 RC H6 209 3.508 4.149 1.112 + 3 RC C5 210 3.577 4.001 1.241 + 3 RC H5 211 3.500 3.931 1.213 + 3 RC C4 212 3.657 3.972 1.356 + 3 RC N4 213 3.642 3.862 1.431 + 3 RC H41 214 3.571 3.795 1.407 + 3 RC H42 215 3.695 3.843 1.514 + 3 RC N3 216 3.749 4.061 1.398 + 3 RC C2 217 3.758 4.182 1.337 + 3 RC O2 218 3.837 4.261 1.389 + 3 RC C3' 219 3.695 4.382 0.951 + 3 RC H3' 220 3.675 4.281 0.916 + 3 RC C2' 221 3.777 4.373 1.080 + 3 RC 1H2' 222 3.845 4.288 1.081 + 3 RC O2' 223 3.848 4.491 1.108 + 3 RC 2HO' 224 3.837 4.544 1.029 + 3 RC O3' 225 3.753 4.470 0.858 + 4RU3 P 226 3.857 4.421 0.744 + 4RU3 O1P 227 3.886 4.541 0.663 + 4RU3 O2P 228 3.807 4.301 0.674 + 4RU3 O5' 229 3.985 4.375 0.830 + 4RU3 C5' 230 4.084 4.467 0.870 + 4RU3 1H5' 231 4.045 4.540 0.941 + 4RU3 2H5' 232 4.111 4.523 0.780 + 4RU3 C4' 233 4.206 4.401 0.932 + 4RU3 H4' 234 4.289 4.471 0.924 + 4RU3 O4' 235 4.184 4.357 1.065 + 4RU3 C1' 236 4.260 4.239 1.075 + 4RU3 H1' 237 4.331 4.253 1.155 + 4RU3 N1 238 4.174 4.122 1.103 + 4RU3 C6 239 4.050 4.105 1.048 + 4RU3 H6 240 4.024 4.172 0.967 + 4RU3 C5 241 3.961 4.019 1.100 + 4RU3 H5 242 3.860 4.011 1.063 + 4RU3 C4 243 3.997 3.924 1.202 + 4RU3 O4 244 3.924 3.838 1.251 + 4RU3 N3 245 4.127 3.942 1.249 + 4RU3 H3 246 4.156 3.880 1.323 + 4RU3 C2 247 4.214 4.042 1.208 + 4RU3 O2 248 4.328 4.043 1.254 + 4RU3 C3' 249 4.246 4.279 0.849 + 4RU3 H3' 250 4.163 4.214 0.820 + 4RU3 C2' 251 4.340 4.210 0.948 + 4RU3 1H2' 252 4.343 4.103 0.931 + 4RU3 O2' 253 4.472 4.258 0.958 + 4RU3 2HO' 254 4.496 4.267 0.866 + 4RU3 O3' 255 4.325 4.314 0.738 + 4RU3 H3T 256 4.281 4.267 0.667 + 5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000 diff --git a/regtest/basic/rt-molinfo/plumed.dat b/regtest/basic/rt-molinfo/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..0f728aaa033ded85baf9cad72d5d8e36da865c9c --- /dev/null +++ b/regtest/basic/rt-molinfo/plumed.dat @@ -0,0 +1,4 @@ +MOLINFO STRUCTURE=test.pdb +DUMPATOMS ATOMS=@nucleic FILE=nucleic.gro +DUMPATOMS ATOMS=@water FILE=water.gro +DUMPATOMS ATOMS=@ions FILE=ions.gro diff --git a/regtest/basic/rt-molinfo/test.gro b/regtest/basic/rt-molinfo/test.gro new file mode 100644 index 0000000000000000000000000000000000000000..2e507727f748f9d6a2c161c959d2b7772a0aef20 --- /dev/null +++ b/regtest/basic/rt-molinfo/test.gro @@ -0,0 +1,393 @@ +Protein in water +390 + 1RA5 H5T 1 4.244 3.090 1.918 + 1RA5 O5' 2 4.284 3.177 1.930 + 1RA5 C5' 3 4.423 3.155 1.944 + 1RA5 H5'1 4 4.447 3.058 1.901 + 1RA5 H5'2 5 4.442 3.161 2.051 + 1RA5 C4' 6 4.507 3.266 1.882 + 1RA5 H4' 7 4.607 3.252 1.923 + 1RA5 O4' 8 4.509 3.257 1.742 + 1RA5 C1' 9 4.493 3.385 1.685 + 1RA5 H1' 10 4.581 3.395 1.622 + 1RA5 N9 11 4.355 3.414 1.644 + 1RA5 C8 12 4.248 3.329 1.648 + 1RA5 H8 13 4.267 3.230 1.687 + 1RA5 N7 14 4.139 3.381 1.599 + 1RA5 C5 15 4.180 3.504 1.548 + 1RA5 C6 16 4.122 3.613 1.480 + 1RA5 N6 17 3.992 3.619 1.449 + 1RA5 H61 18 3.924 3.551 1.479 + 1RA5 H62 19 3.956 3.710 1.424 + 1RA5 N1 20 4.191 3.718 1.435 + 1RA5 C2 21 4.320 3.720 1.464 + 1RA5 H2 22 4.388 3.795 1.426 + 1RA5 N3 23 4.386 3.632 1.537 + 1RA5 C4 24 4.314 3.522 1.569 + 1RA5 C3' 25 4.469 3.408 1.923 + 1RA5 H3' 26 4.361 3.427 1.926 + 1RA5 C2' 27 4.530 3.477 1.801 + 1RA5 H2'1 28 4.490 3.578 1.789 + 1RA5 O2' 29 4.670 3.472 1.815 + 1RA5 HO'2 30 4.692 3.470 1.908 + 1RA5 O3' 31 4.535 3.444 2.042 + 2RG P 32 4.475 3.539 2.157 + 2RG O1P 33 4.581 3.541 2.260 + 2RG O2P 34 4.338 3.491 2.189 + 2RG O5' 35 4.472 3.688 2.097 + 2RG C5' 36 4.589 3.759 2.063 + 2RG H5'1 37 4.657 3.685 2.021 + 2RG H5'2 38 4.639 3.797 2.153 + 2RG C4' 39 4.566 3.876 1.968 + 2RG H4' 40 4.656 3.937 1.971 + 2RG O4' 41 4.519 3.839 1.840 + 2RG C1' 42 4.422 3.935 1.804 + 2RG H1' 43 4.441 3.967 1.702 + 2RG N9 44 4.285 3.882 1.794 + 2RG C8 45 4.226 3.776 1.857 + 2RG H8 46 4.280 3.705 1.918 + 2RG N7 47 4.107 3.746 1.814 + 2RG C5 48 4.084 3.843 1.717 + 2RG C6 49 3.968 3.876 1.643 + 2RG O6 50 3.856 3.826 1.638 + 2RG N1 51 3.981 3.986 1.559 + 2RG H1 52 3.898 4.014 1.508 + 2RG C2 53 4.095 4.063 1.556 + 2RG N2 54 4.089 4.175 1.482 + 2RG H21 55 3.999 4.197 1.440 + 2RG H22 56 4.163 4.242 1.476 + 2RG N3 57 4.205 4.039 1.628 + 2RG C4 58 4.192 3.927 1.704 + 2RG C3' 59 4.465 3.978 2.020 + 2RG H3' 60 4.377 3.932 2.065 + 2RG C2' 61 4.423 4.057 1.896 + 2RG H2'1 62 4.324 4.101 1.909 + 2RG O2' 63 4.524 4.135 1.835 + 2RG HO'2 64 4.564 4.189 1.903 + 2RG O3' 65 4.533 4.066 2.107 + 3RC P 66 4.456 4.124 2.235 + 3RC O1P 67 4.559 4.194 2.315 + 3RC O2P 68 4.364 4.030 2.304 + 3RC O5' 69 4.362 4.236 2.168 + 3RC C5' 70 4.415 4.347 2.100 + 3RC H5'1 71 4.507 4.321 2.047 + 3RC H5'2 72 4.444 4.425 2.170 + 3RC C4' 73 4.305 4.405 2.010 + 3RC H4' 74 4.353 4.497 1.976 + 3RC O4' 75 4.248 4.312 1.921 + 3RC C1' 76 4.115 4.348 1.894 + 3RC H1' 77 4.108 4.372 1.788 + 3RC N1 78 4.020 4.239 1.925 + 3RC C6 79 4.048 4.130 2.003 + 3RC H6 80 4.138 4.123 2.063 + 3RC C5 81 3.962 4.027 1.999 + 3RC H5 82 3.983 3.935 2.052 + 3RC C4 83 3.843 4.033 1.919 + 3RC N4 84 3.759 3.929 1.921 + 3RC H41 85 3.792 3.837 1.948 + 3RC H42 86 3.671 3.940 1.873 + 3RC N3 87 3.816 4.140 1.843 + 3RC C2 88 3.903 4.244 1.851 + 3RC O2 89 3.877 4.343 1.783 + 3RC C3' 90 4.187 4.455 2.093 + 3RC H3' 91 4.156 4.389 2.174 + 3RC C2' 92 4.085 4.470 1.980 + 3RC H2'1 93 3.984 4.452 2.017 + 3RC O2' 94 4.098 4.585 1.899 + 3RC HO'2 95 4.167 4.646 1.925 + 3RC O3' 96 4.215 4.583 2.144 + 4RG3 P 97 4.155 4.634 2.285 + 4RG3 O1P 98 4.223 4.763 2.306 + 4RG3 O2P 99 4.173 4.522 2.381 + 4RG3 O5' 100 3.996 4.656 2.269 + 4RG3 C5' 101 3.961 4.762 2.182 + 4RG3 H5'1 102 4.011 4.757 2.086 + 4RG3 H5'2 103 3.990 4.857 2.226 + 4RG3 C4' 104 3.814 4.767 2.143 + 4RG3 H4' 105 3.795 4.853 2.080 + 4RG3 O4' 106 3.779 4.646 2.079 + 4RG3 C1' 107 3.652 4.611 2.130 + 4RG3 H1' 108 3.581 4.676 2.079 + 4RG3 N9 109 3.625 4.467 2.114 + 4RG3 C8 110 3.703 4.364 2.161 + 4RG3 H8 111 3.793 4.382 2.219 + 4RG3 N7 112 3.663 4.244 2.131 + 4RG3 C5 113 3.552 4.265 2.050 + 4RG3 C6 114 3.457 4.172 1.999 + 4RG3 O6 115 3.457 4.050 2.000 + 4RG3 N1 116 3.357 4.236 1.927 + 4RG3 H1 117 3.286 4.182 1.879 + 4RG3 C2 118 3.343 4.373 1.926 + 4RG3 N2 119 3.244 4.425 1.852 + 4RG3 H21 120 3.175 4.372 1.801 + 4RG3 H22 121 3.227 4.525 1.862 + 4RG3 N3 122 3.418 4.460 1.994 + 4RG3 C4 123 3.524 4.399 2.050 + 4RG3 C3' 124 3.730 4.784 2.270 + 4RG3 H3' 125 3.793 4.800 2.357 + 4RG3 C2' 126 3.657 4.651 2.278 + 4RG3 H2'1 127 3.725 4.582 2.328 + 4RG3 O2' 128 3.531 4.656 2.342 + 4RG3 HO'2 129 3.516 4.575 2.391 + 4RG3 O3' 130 3.637 4.890 2.255 + 4RG3 H3T 131 3.572 4.861 2.319 + 1RC5 H5T 132 2.634 3.727 1.763 + 1RC5 O5' 133 2.636 3.747 1.669 + 1RC5 C5' 134 2.553 3.857 1.641 + 1RC5 H5'1 135 2.466 3.850 1.706 + 1RC5 H5'2 136 2.522 3.834 1.539 + 1RC5 C4' 137 2.622 3.993 1.640 + 1RC5 H4' 138 2.549 4.070 1.616 + 1RC5 O4' 139 2.675 4.045 1.760 + 1RC5 C1' 140 2.802 4.099 1.733 + 1RC5 H1' 141 2.813 4.198 1.779 + 1RC5 N1 142 2.920 4.024 1.779 + 1RC5 C6 143 2.911 3.891 1.812 + 1RC5 H6 144 2.820 3.836 1.799 + 1RC5 C5 145 3.023 3.830 1.857 + 1RC5 H5 146 3.014 3.727 1.889 + 1RC5 C4 147 3.138 3.912 1.878 + 1RC5 N4 148 3.247 3.861 1.938 + 1RC5 H41 149 3.242 3.780 1.998 + 1RC5 H42 150 3.325 3.917 1.969 + 1RC5 N3 151 3.147 4.041 1.844 + 1RC5 C2 152 3.034 4.100 1.795 + 1RC5 O2 153 3.051 4.219 1.770 + 1RC5 C3' 154 2.735 3.997 1.537 + 1RC5 H3' 155 2.805 3.914 1.543 + 1RC5 C2' 156 2.813 4.120 1.582 + 1RC5 H2'1 157 2.914 4.128 1.543 + 1RC5 O2' 158 2.747 4.241 1.551 + 1RC5 HO'2 159 2.701 4.227 1.468 + 1RC5 O3' 160 2.681 4.015 1.408 + 2RG P 161 2.764 3.967 1.279 + 2RG O1P 162 2.683 4.010 1.163 + 2RG O2P 163 2.805 3.826 1.297 + 2RG O5' 164 2.889 4.067 1.292 + 2RG C5' 165 2.898 4.188 1.219 + 2RG H5'1 166 2.814 4.253 1.243 + 2RG H5'2 167 2.901 4.162 1.114 + 2RG C4' 168 3.018 4.280 1.244 + 2RG H4' 169 2.994 4.383 1.214 + 2RG O4' 170 3.054 4.277 1.380 + 2RG C1' 171 3.194 4.278 1.393 + 2RG H1' 172 3.221 4.359 1.462 + 2RG N9 173 3.245 4.158 1.461 + 2RG C8 174 3.203 4.028 1.471 + 2RG H8 175 3.112 4.001 1.420 + 2RG N7 176 3.276 3.950 1.546 + 2RG C5 177 3.382 4.031 1.584 + 2RG C6 178 3.491 4.012 1.673 + 2RG O6 179 3.523 3.911 1.734 + 2RG N1 180 3.571 4.125 1.690 + 2RG H1 181 3.654 4.117 1.746 + 2RG C2 182 3.539 4.248 1.636 + 2RG N2 183 3.637 4.339 1.648 + 2RG H21 184 3.716 4.316 1.706 + 2RG H22 185 3.629 4.427 1.598 + 2RG N3 186 3.434 4.269 1.556 + 2RG C4 187 3.363 4.156 1.532 + 2RG C3' 188 3.146 4.245 1.168 + 2RG H3' 189 3.147 4.136 1.165 + 2RG C2' 190 3.261 4.291 1.256 + 2RG H2'1 191 3.352 4.231 1.248 + 2RG O2' 192 3.281 4.428 1.230 + 2RG HO'2 193 3.371 4.444 1.262 + 2RG O3' 194 3.141 4.299 1.038 + 3RC P 195 3.237 4.241 0.922 + 3RC O1P 196 3.197 4.314 0.800 + 3RC O2P 197 3.233 4.093 0.938 + 3RC O5' 198 3.388 4.283 0.956 + 3RC C5' 199 3.441 4.411 0.930 + 3RC H5'1 200 3.368 4.490 0.951 + 3RC H5'2 201 3.461 4.427 0.824 + 3RC C4' 202 3.566 4.437 1.012 + 3RC H4' 203 3.579 4.546 1.014 + 3RC O4' 204 3.547 4.388 1.143 + 3RC C1' 205 3.675 4.358 1.193 + 3RC H1' 206 3.695 4.426 1.276 + 3RC N1 207 3.668 4.218 1.238 + 3RC C6 208 3.582 4.125 1.188 + 3RC H6 209 3.508 4.149 1.112 + 3RC C5 210 3.577 4.001 1.241 + 3RC H5 211 3.500 3.931 1.213 + 3RC C4 212 3.657 3.972 1.356 + 3RC N4 213 3.642 3.862 1.431 + 3RC H41 214 3.571 3.795 1.407 + 3RC H42 215 3.695 3.843 1.514 + 3RC N3 216 3.749 4.061 1.398 + 3RC C2 217 3.758 4.182 1.337 + 3RC O2 218 3.837 4.261 1.389 + 3RC C3' 219 3.695 4.382 0.951 + 3RC H3' 220 3.675 4.281 0.916 + 3RC C2' 221 3.777 4.373 1.080 + 3RC H2'1 222 3.845 4.288 1.081 + 3RC O2' 223 3.848 4.491 1.108 + 3RC HO'2 224 3.837 4.544 1.029 + 3RC O3' 225 3.753 4.470 0.858 + 4RU3 P 226 3.857 4.421 0.744 + 4RU3 O1P 227 3.886 4.541 0.663 + 4RU3 O2P 228 3.807 4.301 0.674 + 4RU3 O5' 229 3.985 4.375 0.830 + 4RU3 C5' 230 4.084 4.467 0.870 + 4RU3 H5'1 231 4.045 4.540 0.941 + 4RU3 H5'2 232 4.111 4.523 0.780 + 4RU3 C4' 233 4.206 4.401 0.932 + 4RU3 H4' 234 4.289 4.471 0.924 + 4RU3 O4' 235 4.184 4.357 1.065 + 4RU3 C1' 236 4.260 4.239 1.075 + 4RU3 H1' 237 4.331 4.253 1.155 + 4RU3 N1 238 4.174 4.122 1.103 + 4RU3 C6 239 4.050 4.105 1.048 + 4RU3 H6 240 4.024 4.172 0.967 + 4RU3 C5 241 3.961 4.019 1.100 + 4RU3 H5 242 3.860 4.011 1.063 + 4RU3 C4 243 3.997 3.924 1.202 + 4RU3 O4 244 3.924 3.838 1.251 + 4RU3 N3 245 4.127 3.942 1.249 + 4RU3 H3 246 4.156 3.880 1.323 + 4RU3 C2 247 4.214 4.042 1.208 + 4RU3 O2 248 4.328 4.043 1.254 + 4RU3 C3' 249 4.246 4.279 0.849 + 4RU3 H3' 250 4.163 4.214 0.820 + 4RU3 C2' 251 4.340 4.210 0.948 + 4RU3 H2'1 252 4.343 4.103 0.931 + 4RU3 O2' 253 4.472 4.258 0.958 + 4RU3 HO'2 254 4.496 4.267 0.866 + 4RU3 O3' 255 4.325 4.314 0.738 + 4RU3 H3T 256 4.281 4.267 0.667 + 5HO4 OW 257 4.162 1.101 1.896 + 5HO4 HW2 258 4.221 1.026 1.891 + 5HO4 HW3 259 4.077 1.063 1.919 + 5HO4 MW4 260 4.162 1.101 1.896 + 6HO4 OW 261 2.661 1.981 0.167 + 6HO4 HW2 262 2.671 1.886 0.170 + 6HO4 HW3 263 2.568 1.995 0.147 + 6HO4 MW4 264 2.661 1.981 0.167 + 7HO4 OW 265 2.827 1.758 3.373 + 7HO4 HW2 266 2.769 1.694 3.332 + 7HO4 HW3 267 2.913 1.714 3.375 + 7HO4 MW4 268 2.827 1.758 3.373 + 8HO4 OW 269 3.674 2.036 3.220 + 8HO4 HW2 270 3.646 2.126 3.201 + 8HO4 HW3 271 3.597 1.983 3.199 + 8HO4 MW4 272 3.674 2.036 3.220 + 9HO4 OW 273 2.398 0.101 0.569 + 9HO4 HW2 274 2.426 0.171 0.510 + 9HO4 HW3 275 2.458 0.029 0.550 + 9HO4 MW4 276 2.398 0.101 0.569 + 10HO4 OW 277 3.266 3.721 3.625 + 10HO4 HW2 278 3.336 3.782 3.603 + 10HO4 HW3 279 3.197 3.739 3.560 + 10HO4 MW4 280 3.266 3.721 3.625 + 11HO4 OW 281 1.089 5.019 0.333 + 11HO4 HW2 282 1.097 4.926 0.357 + 11HO4 HW3 283 1.179 5.048 0.319 + 11HO4 MW4 284 1.089 5.019 0.333 + 12HO4 OW 285 4.056 3.437 2.398 + 12HO4 HW2 286 4.023 3.483 2.321 + 12HO4 HW3 287 4.140 3.480 2.417 + 12HO4 MW4 288 4.056 3.437 2.398 + 13HO4 OW 289 3.318 3.921 0.051 + 13HO4 HW2 290 3.411 3.941 0.061 + 13HO4 HW3 291 3.290 3.970 -0.026 + 13HO4 MW4 292 3.318 3.921 0.051 + 14HO4 OW 293 5.842 1.508 3.122 + 14HO4 HW2 294 5.779 1.498 3.193 + 14HO4 HW3 295 5.903 1.575 3.154 + 14HO4 MW4 296 5.842 1.508 3.122 + 15HO4 OW 297 4.099 0.240 0.647 + 15HO4 HW2 298 4.077 0.333 0.635 + 15HO4 HW3 299 4.160 0.239 0.720 + 15HO4 MW4 300 4.099 0.240 0.647 + 16HO4 OW 301 1.683 4.252 0.604 + 16HO4 HW2 302 1.758 4.200 0.573 + 16HO4 HW3 303 1.607 4.197 0.585 + 16HO4 MW4 304 1.683 4.252 0.604 + 17HO4 OW 305 4.025 1.837 1.048 + 17HO4 HW2 306 4.022 1.932 1.058 + 17HO4 HW3 307 4.084 1.822 0.974 + 17HO4 MW4 308 4.025 1.837 1.048 + 18HO4 OW 309 1.037 4.918 0.896 + 18HO4 HW2 310 1.051 4.827 0.869 + 18HO4 HW3 311 0.978 4.954 0.830 + 18HO4 MW4 312 1.037 4.918 0.896 + 19HO4 OW 313 3.750 3.079 0.615 + 19HO4 HW2 314 3.819 3.141 0.592 + 19HO4 HW3 315 3.710 3.056 0.531 + 19HO4 MW4 316 3.750 3.079 0.615 + 20HO4 OW 317 5.473 2.352 3.056 + 20HO4 HW2 318 5.532 2.279 3.072 + 20HO4 HW3 319 5.483 2.370 2.962 + 20HO4 MW4 320 5.473 2.352 3.056 + 21HO4 OW 321 3.327 1.472 2.603 + 21HO4 HW2 322 3.413 1.434 2.620 + 21HO4 HW3 323 3.265 1.405 2.634 + 21HO4 MW4 324 3.327 1.472 2.603 + 22HO4 OW 325 5.165 0.979 1.122 + 22HO4 HW2 326 5.090 0.957 1.066 + 22HO4 HW3 327 5.242 0.963 1.067 + 22HO4 MW4 328 5.165 0.979 1.122 + 23HO4 OW 329 1.631 5.010 0.227 + 23HO4 HW2 330 1.536 5.014 0.217 + 23HO4 HW3 331 1.645 4.954 0.304 + 23HO4 MW4 332 1.631 5.010 0.227 + 24HO4 OW 333 3.388 0.355 1.076 + 24HO4 HW2 334 3.360 0.368 1.166 + 24HO4 HW3 335 3.432 0.270 1.077 + 24HO4 MW4 336 3.388 0.355 1.076 + 25HO4 OW 337 2.397 3.250 1.282 + 25HO4 HW2 338 2.362 3.208 1.361 + 25HO4 HW3 339 2.329 3.238 1.216 + 25HO4 MW4 340 2.397 3.250 1.282 + 26HO4 OW 341 6.770 4.605 3.023 + 26HO4 HW2 342 6.846 4.662 3.030 + 26HO4 HW3 343 6.768 4.557 3.106 + 26HO4 MW4 344 6.770 4.605 3.023 + 27HO4 OW 345 5.661 2.565 2.929 + 27HO4 HW2 346 5.589 2.613 2.970 + 27HO4 HW3 347 5.663 2.599 2.839 + 27HO4 MW4 348 5.661 2.565 2.929 + 28HO4 OW 349 1.302 4.655 0.077 + 28HO4 HW2 350 1.380 4.689 0.122 + 28HO4 HW3 351 1.271 4.584 0.134 + 28HO4 MW4 352 1.302 4.655 0.077 + 29HO4 OW 353 5.202 1.509 1.105 + 29HO4 HW2 354 5.222 1.421 1.137 + 29HO4 HW3 355 5.159 1.552 1.179 + 29HO4 MW4 356 5.202 1.509 1.105 + 30HO4 OW 357 4.606 4.891 1.067 + 30HO4 HW2 358 4.543 4.963 1.060 + 30HO4 HW3 359 4.667 4.906 0.995 + 30HO4 MW4 360 4.606 4.891 1.067 + 31HO4 OW 361 4.232 3.142 2.842 + 31HO4 HW2 362 4.166 3.206 2.815 + 31HO4 HW3 363 4.316 3.183 2.820 + 31HO4 MW4 364 4.232 3.142 2.842 + 32HO4 OW 365 6.453 1.493 3.470 + 32HO4 HW2 366 6.397 1.562 3.506 + 32HO4 HW3 367 6.393 1.420 3.455 + 32HO4 MW4 368 6.453 1.493 3.470 + 33HO4 OW 369 2.243 1.580 1.692 + 33HO4 HW2 370 2.230 1.668 1.730 + 33HO4 HW3 371 2.165 1.532 1.716 + 33HO4 MW4 372 2.243 1.580 1.692 + 3097Na NA12625 4.161 2.915 2.814 + 3098Na NA12626 5.871 1.736 2.620 + 3099Na NA12627 6.217 2.138 2.137 + 3100Na NA12628 2.842 1.094 2.561 + 3101Na NA12629 3.488 4.969 0.147 + 3102Na NA12630 2.922 3.381 1.088 + 3103Na NA12631 2.666 1.091 3.617 + 3104Na NA12632 2.799 0.031 2.321 + 3105Na NA12633 5.153 0.373 1.826 + 3106Na NA12634 6.016 3.193 2.648 + 3107Na NA12635 2.061 5.096 1.718 + 3108Na NA12636 5.509 2.569 1.721 + 3109Cl CL12637 4.322 4.124 0.361 + 3110Cl CL12638 6.417 1.888 3.321 + 3111Cl CL12639 2.664 0.227 1.271 + 3112Cl CL12640 1.066 4.151 0.684 + 3113Cl CL12641 2.126 2.069 1.628 + 3114Cl CL12642 4.254 0.718 2.556 + 5.16380 5.16380 3.65135 0.00000 0.00000 0.00000 0.00000 2.58190 2.58190 diff --git a/regtest/basic/rt-molinfo/test.pdb b/regtest/basic/rt-molinfo/test.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9aff29a17010d09a7e33ace7917e3fa93cf3a7fe --- /dev/null +++ b/regtest/basic/rt-molinfo/test.pdb @@ -0,0 +1,397 @@ +REMARK GENERATED BY TRJCONV +TITLE Protein in water t= 0.00000 +REMARK THIS IS A SIMULATION BOX +CRYST1 51.638 51.638 51.638 60.00 60.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H5T RA5 1 42.440 30.900 19.180 1.00 0.00 H +ATOM 2 O5' RA5 1 42.840 31.770 19.300 1.00 0.00 O +ATOM 3 C5' RA5 1 44.230 31.550 19.440 1.00 0.00 C +ATOM 4 1H5' RA5 1 44.470 30.580 19.010 1.00 0.00 H +ATOM 5 2H5' RA5 1 44.420 31.610 20.510 1.00 0.00 H +ATOM 6 C4' RA5 1 45.070 32.660 18.820 1.00 0.00 C +ATOM 7 H4' RA5 1 46.070 32.520 19.230 1.00 0.00 H +ATOM 8 O4' RA5 1 45.090 32.570 17.420 1.00 0.00 O +ATOM 9 C1' RA5 1 44.930 33.850 16.850 1.00 0.00 C +ATOM 10 H1' RA5 1 45.810 33.950 16.220 1.00 0.00 H +ATOM 11 N9 RA5 1 43.550 34.140 16.440 1.00 0.00 N +ATOM 12 C8 RA5 1 42.480 33.290 16.480 1.00 0.00 C +ATOM 13 H8 RA5 1 42.670 32.300 16.870 1.00 0.00 H +ATOM 14 N7 RA5 1 41.390 33.810 15.990 1.00 0.00 N +ATOM 15 C5 RA5 1 41.800 35.040 15.480 1.00 0.00 C +ATOM 16 C6 RA5 1 41.220 36.130 14.800 1.00 0.00 C +ATOM 17 N6 RA5 1 39.920 36.190 14.490 1.00 0.00 N +ATOM 18 H61 RA5 1 39.240 35.510 14.790 1.00 0.00 H +ATOM 19 H62 RA5 1 39.560 37.100 14.240 1.00 0.00 H +ATOM 20 N1 RA5 1 41.910 37.180 14.350 1.00 0.00 N +ATOM 21 C2 RA5 1 43.200 37.200 14.640 1.00 0.00 C +ATOM 22 H2 RA5 1 43.880 37.950 14.260 1.00 0.00 H +ATOM 23 N3 RA5 1 43.860 36.320 15.370 1.00 0.00 N +ATOM 24 C4 RA5 1 43.140 35.220 15.690 1.00 0.00 C +ATOM 25 C3' RA5 1 44.690 34.080 19.230 1.00 0.00 C +ATOM 26 H3' RA5 1 43.610 34.270 19.260 1.00 0.00 H +ATOM 27 C2' RA5 1 45.300 34.770 18.010 1.00 0.00 C +ATOM 28 1H2' RA5 1 44.900 35.780 17.890 1.00 0.00 H +ATOM 29 O2' RA5 1 46.700 34.720 18.150 1.00 0.00 O +ATOM 30 2HO' RA5 1 46.920 34.700 19.080 1.00 0.00 H +ATOM 31 O3' RA5 1 45.350 34.440 20.420 1.00 0.00 O +ATOM 32 P RG 2 44.750 35.390 21.570 1.00 0.00 P +ATOM 33 O1P RG 2 45.810 35.410 22.600 1.00 0.00 O +ATOM 34 O2P RG 2 43.380 34.910 21.890 1.00 0.00 O +ATOM 35 O5' RG 2 44.720 36.880 20.970 1.00 0.00 O +ATOM 36 C5' RG 2 45.890 37.590 20.630 1.00 0.00 C +ATOM 37 1H5' RG 2 46.570 36.850 20.210 1.00 0.00 H +ATOM 38 2H5' RG 2 46.390 37.970 21.530 1.00 0.00 H +ATOM 39 C4' RG 2 45.660 38.760 19.680 1.00 0.00 C +ATOM 40 H4' RG 2 46.560 39.370 19.710 1.00 0.00 H +ATOM 41 O4' RG 2 45.190 38.390 18.400 1.00 0.00 O +ATOM 42 C1' RG 2 44.220 39.350 18.040 1.00 0.00 C +ATOM 43 H1' RG 2 44.410 39.670 17.020 1.00 0.00 H +ATOM 44 N9 RG 2 42.850 38.820 17.940 1.00 0.00 N +ATOM 45 C8 RG 2 42.260 37.760 18.570 1.00 0.00 C +ATOM 46 H8 RG 2 42.800 37.050 19.180 1.00 0.00 H +ATOM 47 N7 RG 2 41.070 37.460 18.140 1.00 0.00 N +ATOM 48 C5 RG 2 40.840 38.430 17.170 1.00 0.00 C +ATOM 49 C6 RG 2 39.680 38.760 16.430 1.00 0.00 C +ATOM 50 O6 RG 2 38.560 38.260 16.380 1.00 0.00 O +ATOM 51 N1 RG 2 39.810 39.860 15.590 1.00 0.00 N +ATOM 52 H1 RG 2 38.980 40.140 15.080 1.00 0.00 H +ATOM 53 C2 RG 2 40.950 40.630 15.560 1.00 0.00 C +ATOM 54 N2 RG 2 40.890 41.750 14.820 1.00 0.00 N +ATOM 55 H21 RG 2 39.990 41.970 14.400 1.00 0.00 H +ATOM 56 H22 RG 2 41.630 42.420 14.760 1.00 0.00 H +ATOM 57 N3 RG 2 42.050 40.390 16.280 1.00 0.00 N +ATOM 58 C4 RG 2 41.920 39.270 17.040 1.00 0.00 C +ATOM 59 C3' RG 2 44.650 39.780 20.200 1.00 0.00 C +ATOM 60 H3' RG 2 43.770 39.320 20.650 1.00 0.00 H +ATOM 61 C2' RG 2 44.230 40.570 18.960 1.00 0.00 C +ATOM 62 1H2' RG 2 43.240 41.010 19.090 1.00 0.00 H +ATOM 63 O2' RG 2 45.240 41.350 18.350 1.00 0.00 O +ATOM 64 2HO' RG 2 45.640 41.890 19.030 1.00 0.00 H +ATOM 65 O3' RG 2 45.330 40.660 21.070 1.00 0.00 O +ATOM 66 P RC 3 44.560 41.240 22.350 1.00 0.00 P +ATOM 67 O1P RC 3 45.590 41.940 23.150 1.00 0.00 O +ATOM 68 O2P RC 3 43.640 40.300 23.040 1.00 0.00 O +ATOM 69 O5' RC 3 43.620 42.360 21.680 1.00 0.00 O +ATOM 70 C5' RC 3 44.150 43.470 21.000 1.00 0.00 C +ATOM 71 1H5' RC 3 45.070 43.210 20.470 1.00 0.00 H +ATOM 72 2H5' RC 3 44.440 44.250 21.700 1.00 0.00 H +ATOM 73 C4' RC 3 43.050 44.050 20.100 1.00 0.00 C +ATOM 74 H4' RC 3 43.530 44.970 19.760 1.00 0.00 H +ATOM 75 O4' RC 3 42.480 43.120 19.210 1.00 0.00 O +ATOM 76 C1' RC 3 41.150 43.480 18.940 1.00 0.00 C +ATOM 77 H1' RC 3 41.080 43.720 17.880 1.00 0.00 H +ATOM 78 N1 RC 3 40.200 42.390 19.250 1.00 0.00 N +ATOM 79 C6 RC 3 40.480 41.300 20.030 1.00 0.00 C +ATOM 80 H6 RC 3 41.380 41.230 20.630 1.00 0.00 H +ATOM 81 C5 RC 3 39.620 40.270 19.990 1.00 0.00 C +ATOM 82 H5 RC 3 39.830 39.350 20.520 1.00 0.00 H +ATOM 83 C4 RC 3 38.430 40.330 19.190 1.00 0.00 C +ATOM 84 N4 RC 3 37.590 39.290 19.210 1.00 0.00 N +ATOM 85 H41 RC 3 37.920 38.370 19.480 1.00 0.00 H +ATOM 86 H42 RC 3 36.710 39.400 18.730 1.00 0.00 H +ATOM 87 N3 RC 3 38.160 41.400 18.430 1.00 0.00 N +ATOM 88 C2 RC 3 39.030 42.440 18.510 1.00 0.00 C +ATOM 89 O2 RC 3 38.770 43.430 17.830 1.00 0.00 O +ATOM 90 C3' RC 3 41.870 44.550 20.930 1.00 0.00 C +ATOM 91 H3' RC 3 41.560 43.890 21.740 1.00 0.00 H +ATOM 92 C2' RC 3 40.850 44.700 19.800 1.00 0.00 C +ATOM 93 1H2' RC 3 39.840 44.520 20.170 1.00 0.00 H +ATOM 94 O2' RC 3 40.980 45.850 18.990 1.00 0.00 O +ATOM 95 2HO' RC 3 41.670 46.460 19.250 1.00 0.00 H +ATOM 96 O3' RC 3 42.150 45.830 21.440 1.00 0.00 O +ATOM 97 P RG3 4 41.550 46.340 22.850 1.00 0.00 P +ATOM 98 O1P RG3 4 42.230 47.630 23.060 1.00 0.00 O +ATOM 99 O2P RG3 4 41.730 45.220 23.810 1.00 0.00 O +ATOM 100 O5' RG3 4 39.960 46.560 22.690 1.00 0.00 O +ATOM 101 C5' RG3 4 39.610 47.620 21.820 1.00 0.00 C +ATOM 102 1H5' RG3 4 40.110 47.570 20.860 1.00 0.00 H +ATOM 103 2H5' RG3 4 39.900 48.570 22.260 1.00 0.00 H +ATOM 104 C4' RG3 4 38.140 47.670 21.430 1.00 0.00 C +ATOM 105 H4' RG3 4 37.950 48.530 20.800 1.00 0.00 H +ATOM 106 O4' RG3 4 37.790 46.460 20.790 1.00 0.00 O +ATOM 107 C1' RG3 4 36.520 46.110 21.300 1.00 0.00 C +ATOM 108 H1' RG3 4 35.810 46.760 20.790 1.00 0.00 H +ATOM 109 N9 RG3 4 36.250 44.670 21.140 1.00 0.00 N +ATOM 110 C8 RG3 4 37.030 43.640 21.610 1.00 0.00 C +ATOM 111 H8 RG3 4 37.930 43.820 22.190 1.00 0.00 H +ATOM 112 N7 RG3 4 36.630 42.440 21.310 1.00 0.00 N +ATOM 113 C5 RG3 4 35.520 42.650 20.500 1.00 0.00 C +ATOM 114 C6 RG3 4 34.570 41.720 19.990 1.00 0.00 C +ATOM 115 O6 RG3 4 34.570 40.500 20.000 1.00 0.00 O +ATOM 116 N1 RG3 4 33.570 42.360 19.270 1.00 0.00 N +ATOM 117 H1 RG3 4 32.860 41.820 18.790 1.00 0.00 H +ATOM 118 C2 RG3 4 33.430 43.730 19.260 1.00 0.00 C +ATOM 119 N2 RG3 4 32.440 44.250 18.520 1.00 0.00 N +ATOM 120 H21 RG3 4 31.750 43.720 18.010 1.00 0.00 H +ATOM 121 H22 RG3 4 32.270 45.250 18.620 1.00 0.00 H +ATOM 122 N3 RG3 4 34.180 44.600 19.940 1.00 0.00 N +ATOM 123 C4 RG3 4 35.240 43.990 20.500 1.00 0.00 C +ATOM 124 C3' RG3 4 37.300 47.840 22.700 1.00 0.00 C +ATOM 125 H3' RG3 4 37.930 48.000 23.570 1.00 0.00 H +ATOM 126 C2' RG3 4 36.570 46.510 22.780 1.00 0.00 C +ATOM 127 1H2' RG3 4 37.250 45.820 23.280 1.00 0.00 H +ATOM 128 O2' RG3 4 35.310 46.560 23.420 1.00 0.00 O +ATOM 129 2HO' RG3 4 35.160 45.750 23.910 1.00 0.00 H +ATOM 130 O3' RG3 4 36.370 48.900 22.550 1.00 0.00 O +ATOM 131 H3T RG3 4 35.720 48.610 23.190 1.00 0.00 H +ATOM 132 H5T RC5 1 26.340 37.270 17.630 1.00 0.00 H +ATOM 133 O5' RC5 1 26.360 37.470 16.690 1.00 0.00 O +ATOM 134 C5' RC5 1 25.530 38.570 16.410 1.00 0.00 C +ATOM 135 1H5' RC5 1 24.660 38.500 17.060 1.00 0.00 H +ATOM 136 2H5' RC5 1 25.220 38.340 15.390 1.00 0.00 H +ATOM 137 C4' RC5 1 26.220 39.930 16.400 1.00 0.00 C +ATOM 138 H4' RC5 1 25.490 40.700 16.160 1.00 0.00 H +ATOM 139 O4' RC5 1 26.750 40.450 17.600 1.00 0.00 O +ATOM 140 C1' RC5 1 28.020 40.990 17.330 1.00 0.00 C +ATOM 141 H1' RC5 1 28.130 41.980 17.790 1.00 0.00 H +ATOM 142 N1 RC5 1 29.200 40.240 17.790 1.00 0.00 N +ATOM 143 C6 RC5 1 29.110 38.910 18.120 1.00 0.00 C +ATOM 144 H6 RC5 1 28.200 38.360 17.990 1.00 0.00 H +ATOM 145 C5 RC5 1 30.230 38.300 18.570 1.00 0.00 C +ATOM 146 H5 RC5 1 30.140 37.270 18.890 1.00 0.00 H +ATOM 147 C4 RC5 1 31.380 39.120 18.780 1.00 0.00 C +ATOM 148 N4 RC5 1 32.470 38.610 19.380 1.00 0.00 N +ATOM 149 H41 RC5 1 32.420 37.800 19.980 1.00 0.00 H +ATOM 150 H42 RC5 1 33.250 39.170 19.690 1.00 0.00 H +ATOM 151 N3 RC5 1 31.470 40.410 18.440 1.00 0.00 N +ATOM 152 C2 RC5 1 30.340 41.000 17.950 1.00 0.00 C +ATOM 153 O2 RC5 1 30.510 42.190 17.700 1.00 0.00 O +ATOM 154 C3' RC5 1 27.350 39.970 15.370 1.00 0.00 C +ATOM 155 H3' RC5 1 28.050 39.140 15.430 1.00 0.00 H +ATOM 156 C2' RC5 1 28.130 41.200 15.820 1.00 0.00 C +ATOM 157 1H2' RC5 1 29.140 41.280 15.430 1.00 0.00 H +ATOM 158 O2' RC5 1 27.470 42.410 15.510 1.00 0.00 O +ATOM 159 2HO' RC5 1 27.010 42.270 14.680 1.00 0.00 H +ATOM 160 O3' RC5 1 26.810 40.150 14.080 1.00 0.00 O +ATOM 161 P RG 2 27.640 39.670 12.790 1.00 0.00 P +ATOM 162 O1P RG 2 26.830 40.100 11.630 1.00 0.00 O +ATOM 163 O2P RG 2 28.050 38.260 12.970 1.00 0.00 O +ATOM 164 O5' RG 2 28.890 40.670 12.920 1.00 0.00 O +ATOM 165 C5' RG 2 28.980 41.880 12.190 1.00 0.00 C +ATOM 166 1H5' RG 2 28.140 42.530 12.430 1.00 0.00 H +ATOM 167 2H5' RG 2 29.010 41.620 11.140 1.00 0.00 H +ATOM 168 C4' RG 2 30.180 42.800 12.440 1.00 0.00 C +ATOM 169 H4' RG 2 29.940 43.830 12.140 1.00 0.00 H +ATOM 170 O4' RG 2 30.540 42.770 13.800 1.00 0.00 O +ATOM 171 C1' RG 2 31.940 42.780 13.930 1.00 0.00 C +ATOM 172 H1' RG 2 32.210 43.590 14.620 1.00 0.00 H +ATOM 173 N9 RG 2 32.450 41.580 14.610 1.00 0.00 N +ATOM 174 C8 RG 2 32.030 40.280 14.710 1.00 0.00 C +ATOM 175 H8 RG 2 31.120 40.010 14.200 1.00 0.00 H +ATOM 176 N7 RG 2 32.760 39.500 15.460 1.00 0.00 N +ATOM 177 C5 RG 2 33.820 40.310 15.840 1.00 0.00 C +ATOM 178 C6 RG 2 34.910 40.120 16.730 1.00 0.00 C +ATOM 179 O6 RG 2 35.230 39.110 17.340 1.00 0.00 O +ATOM 180 N1 RG 2 35.710 41.250 16.900 1.00 0.00 N +ATOM 181 H1 RG 2 36.540 41.170 17.460 1.00 0.00 H +ATOM 182 C2 RG 2 35.390 42.480 16.360 1.00 0.00 C +ATOM 183 N2 RG 2 36.370 43.390 16.480 1.00 0.00 N +ATOM 184 H21 RG 2 37.160 43.160 17.060 1.00 0.00 H +ATOM 185 H22 RG 2 36.290 44.270 15.980 1.00 0.00 H +ATOM 186 N3 RG 2 34.340 42.690 15.560 1.00 0.00 N +ATOM 187 C4 RG 2 33.630 41.560 15.320 1.00 0.00 C +ATOM 188 C3' RG 2 31.460 42.450 11.680 1.00 0.00 C +ATOM 189 H3' RG 2 31.470 41.360 11.650 1.00 0.00 H +ATOM 190 C2' RG 2 32.610 42.910 12.560 1.00 0.00 C +ATOM 191 1H2' RG 2 33.520 42.310 12.480 1.00 0.00 H +ATOM 192 O2' RG 2 32.810 44.280 12.300 1.00 0.00 O +ATOM 193 2HO' RG 2 33.710 44.440 12.620 1.00 0.00 H +ATOM 194 O3' RG 2 31.410 42.990 10.380 1.00 0.00 O +ATOM 195 P RC 3 32.370 42.410 9.220 1.00 0.00 P +ATOM 196 O1P RC 3 31.970 43.140 8.000 1.00 0.00 O +ATOM 197 O2P RC 3 32.330 40.930 9.380 1.00 0.00 O +ATOM 198 O5' RC 3 33.880 42.830 9.560 1.00 0.00 O +ATOM 199 C5' RC 3 34.410 44.110 9.300 1.00 0.00 C +ATOM 200 1H5' RC 3 33.680 44.900 9.510 1.00 0.00 H +ATOM 201 2H5' RC 3 34.610 44.270 8.240 1.00 0.00 H +ATOM 202 C4' RC 3 35.660 44.370 10.120 1.00 0.00 C +ATOM 203 H4' RC 3 35.790 45.460 10.140 1.00 0.00 H +ATOM 204 O4' RC 3 35.470 43.880 11.430 1.00 0.00 O +ATOM 205 C1' RC 3 36.750 43.580 11.930 1.00 0.00 C +ATOM 206 H1' RC 3 36.950 44.260 12.760 1.00 0.00 H +ATOM 207 N1 RC 3 36.680 42.180 12.380 1.00 0.00 N +ATOM 208 C6 RC 3 35.820 41.250 11.880 1.00 0.00 C +ATOM 209 H6 RC 3 35.080 41.490 11.120 1.00 0.00 H +ATOM 210 C5 RC 3 35.770 40.010 12.410 1.00 0.00 C +ATOM 211 H5 RC 3 35.000 39.310 12.130 1.00 0.00 H +ATOM 212 C4 RC 3 36.570 39.720 13.560 1.00 0.00 C +ATOM 213 N4 RC 3 36.420 38.620 14.310 1.00 0.00 N +ATOM 214 H41 RC 3 35.710 37.950 14.070 1.00 0.00 H +ATOM 215 H42 RC 3 36.950 38.430 15.140 1.00 0.00 H +ATOM 216 N3 RC 3 37.490 40.610 13.980 1.00 0.00 N +ATOM 217 C2 RC 3 37.580 41.820 13.370 1.00 0.00 C +ATOM 218 O2 RC 3 38.370 42.610 13.890 1.00 0.00 O +ATOM 219 C3' RC 3 36.950 43.820 9.510 1.00 0.00 C +ATOM 220 H3' RC 3 36.750 42.810 9.160 1.00 0.00 H +ATOM 221 C2' RC 3 37.770 43.730 10.800 1.00 0.00 C +ATOM 222 1H2' RC 3 38.450 42.880 10.810 1.00 0.00 H +ATOM 223 O2' RC 3 38.480 44.910 11.080 1.00 0.00 O +ATOM 224 2HO' RC 3 38.370 45.440 10.290 1.00 0.00 H +ATOM 225 O3' RC 3 37.530 44.700 8.580 1.00 0.00 O +ATOM 226 P RU3 4 38.570 44.210 7.440 1.00 0.00 P +ATOM 227 O1P RU3 4 38.860 45.410 6.630 1.00 0.00 O +ATOM 228 O2P RU3 4 38.070 43.010 6.740 1.00 0.00 O +ATOM 229 O5' RU3 4 39.850 43.750 8.300 1.00 0.00 O +ATOM 230 C5' RU3 4 40.840 44.670 8.700 1.00 0.00 C +ATOM 231 1H5' RU3 4 40.450 45.400 9.410 1.00 0.00 H +ATOM 232 2H5' RU3 4 41.110 45.230 7.800 1.00 0.00 H +ATOM 233 C4' RU3 4 42.060 44.010 9.320 1.00 0.00 C +ATOM 234 H4' RU3 4 42.890 44.710 9.240 1.00 0.00 H +ATOM 235 O4' RU3 4 41.840 43.570 10.650 1.00 0.00 O +ATOM 236 C1' RU3 4 42.600 42.390 10.750 1.00 0.00 C +ATOM 237 H1' RU3 4 43.310 42.530 11.550 1.00 0.00 H +ATOM 238 N1 RU3 4 41.740 41.220 11.030 1.00 0.00 N +ATOM 239 C6 RU3 4 40.500 41.050 10.480 1.00 0.00 C +ATOM 240 H6 RU3 4 40.240 41.720 9.670 1.00 0.00 H +ATOM 241 C5 RU3 4 39.610 40.190 11.000 1.00 0.00 C +ATOM 242 H5 RU3 4 38.600 40.110 10.630 1.00 0.00 H +ATOM 243 C4 RU3 4 39.970 39.240 12.020 1.00 0.00 C +ATOM 244 O4 RU3 4 39.240 38.380 12.510 1.00 0.00 O +ATOM 245 N3 RU3 4 41.270 39.420 12.490 1.00 0.00 N +ATOM 246 H3 RU3 4 41.560 38.800 13.230 1.00 0.00 H +ATOM 247 C2 RU3 4 42.140 40.420 12.080 1.00 0.00 C +ATOM 248 O2 RU3 4 43.280 40.430 12.540 1.00 0.00 O +ATOM 249 C3' RU3 4 42.460 42.790 8.490 1.00 0.00 C +ATOM 250 H3' RU3 4 41.630 42.140 8.200 1.00 0.00 H +ATOM 251 C2' RU3 4 43.400 42.100 9.480 1.00 0.00 C +ATOM 252 1H2' RU3 4 43.430 41.030 9.310 1.00 0.00 H +ATOM 253 O2' RU3 4 44.720 42.580 9.580 1.00 0.00 O +ATOM 254 2HO' RU3 4 44.960 42.670 8.660 1.00 0.00 H +ATOM 255 O3' RU3 4 43.250 43.140 7.380 1.00 0.00 O +ATOM 256 H3T RU3 4 42.810 42.670 6.670 1.00 0.00 H +ATOM 257 OW SOL 5 41.620 11.010 18.960 1.00 0.00 O +ATOM 258 HW2 SOL 5 42.210 10.260 18.910 1.00 0.00 H +ATOM 259 HW3 SOL 5 40.770 10.630 19.190 1.00 0.00 H +ATOM 260 MW4 SOL 5 41.620 11.010 18.960 1.00 0.00 +ATOM 261 OW SOL 6 26.610 19.810 1.670 1.00 0.00 O +ATOM 262 HW2 SOL 6 26.710 18.860 1.700 1.00 0.00 H +ATOM 263 HW3 SOL 6 25.680 19.950 1.470 1.00 0.00 H +ATOM 264 MW4 SOL 6 26.610 19.810 1.670 1.00 0.00 +ATOM 265 OW SOL 7 28.270 17.580 33.730 1.00 0.00 O +ATOM 266 HW2 SOL 7 27.690 16.940 33.320 1.00 0.00 H +ATOM 267 HW3 SOL 7 29.130 17.140 33.750 1.00 0.00 H +ATOM 268 MW4 SOL 7 28.270 17.580 33.730 1.00 0.00 +ATOM 269 OW SOL 8 36.740 20.360 32.200 1.00 0.00 O +ATOM 270 HW2 SOL 8 36.460 21.260 32.010 1.00 0.00 H +ATOM 271 HW3 SOL 8 35.970 19.830 31.990 1.00 0.00 H +ATOM 272 MW4 SOL 8 36.740 20.360 32.200 1.00 0.00 +ATOM 273 OW SOL 9 23.980 1.010 5.690 1.00 0.00 O +ATOM 274 HW2 SOL 9 24.260 1.710 5.100 1.00 0.00 H +ATOM 275 HW3 SOL 9 24.580 0.290 5.500 1.00 0.00 H +ATOM 276 MW4 SOL 9 23.980 1.010 5.690 1.00 0.00 +ATOM 277 OW SOL 10 32.660 37.210 36.250 1.00 0.00 O +ATOM 278 HW2 SOL 10 33.360 37.820 36.030 1.00 0.00 H +ATOM 279 HW3 SOL 10 31.970 37.390 35.600 1.00 0.00 H +ATOM 280 MW4 SOL 10 32.660 37.210 36.250 1.00 0.00 +ATOM 281 OW SOL 11 10.890 50.190 3.330 1.00 0.00 O +ATOM 282 HW2 SOL 11 10.970 49.260 3.570 1.00 0.00 H +ATOM 283 HW3 SOL 11 11.790 50.480 3.190 1.00 0.00 H +ATOM 284 MW4 SOL 11 10.890 50.190 3.330 1.00 0.00 +ATOM 285 OW SOL 12 40.560 34.370 23.980 1.00 0.00 O +ATOM 286 HW2 SOL 12 40.230 34.830 23.210 1.00 0.00 H +ATOM 287 HW3 SOL 12 41.400 34.800 24.170 1.00 0.00 H +ATOM 288 MW4 SOL 12 40.560 34.370 23.980 1.00 0.00 +ATOM 289 OW SOL 13 33.180 39.210 0.510 1.00 0.00 O +ATOM 290 HW2 SOL 13 34.110 39.410 0.610 1.00 0.00 H +ATOM 291 HW3 SOL 13 32.900 39.700 -0.260 1.00 0.00 H +ATOM 292 MW4 SOL 13 33.180 39.210 0.510 1.00 0.00 +ATOM 293 OW SOL 14 58.420 15.080 31.220 1.00 0.00 O +ATOM 294 HW2 SOL 14 57.790 14.980 31.930 1.00 0.00 H +ATOM 295 HW3 SOL 14 59.030 15.750 31.540 1.00 0.00 H +ATOM 296 MW4 SOL 14 58.420 15.080 31.220 1.00 0.00 +ATOM 297 OW SOL 15 40.990 2.400 6.470 1.00 0.00 O +ATOM 298 HW2 SOL 15 40.770 3.330 6.350 1.00 0.00 H +ATOM 299 HW3 SOL 15 41.600 2.390 7.200 1.00 0.00 H +ATOM 300 MW4 SOL 15 40.990 2.400 6.470 1.00 0.00 +ATOM 301 OW SOL 16 16.830 42.520 6.040 1.00 0.00 O +ATOM 302 HW2 SOL 16 17.580 42.000 5.730 1.00 0.00 H +ATOM 303 HW3 SOL 16 16.070 41.970 5.850 1.00 0.00 H +ATOM 304 MW4 SOL 16 16.830 42.520 6.040 1.00 0.00 +ATOM 305 OW SOL 17 40.250 18.370 10.480 1.00 0.00 O +ATOM 306 HW2 SOL 17 40.220 19.320 10.580 1.00 0.00 H +ATOM 307 HW3 SOL 17 40.840 18.220 9.740 1.00 0.00 H +ATOM 308 MW4 SOL 17 40.250 18.370 10.480 1.00 0.00 +ATOM 309 OW SOL 18 10.370 49.180 8.960 1.00 0.00 O +ATOM 310 HW2 SOL 18 10.510 48.270 8.690 1.00 0.00 H +ATOM 311 HW3 SOL 18 9.780 49.540 8.300 1.00 0.00 H +ATOM 312 MW4 SOL 18 10.370 49.180 8.960 1.00 0.00 +ATOM 313 OW SOL 19 37.500 30.790 6.150 1.00 0.00 O +ATOM 314 HW2 SOL 19 38.190 31.410 5.920 1.00 0.00 H +ATOM 315 HW3 SOL 19 37.100 30.560 5.310 1.00 0.00 H +ATOM 316 MW4 SOL 19 37.500 30.790 6.150 1.00 0.00 +ATOM 317 OW SOL 20 54.730 23.520 30.560 1.00 0.00 O +ATOM 318 HW2 SOL 20 55.320 22.790 30.720 1.00 0.00 H +ATOM 319 HW3 SOL 20 54.830 23.700 29.620 1.00 0.00 H +ATOM 320 MW4 SOL 20 54.730 23.520 30.560 1.00 0.00 +ATOM 321 OW SOL 21 33.270 14.720 26.030 1.00 0.00 O +ATOM 322 HW2 SOL 21 34.130 14.340 26.200 1.00 0.00 H +ATOM 323 HW3 SOL 21 32.650 14.050 26.340 1.00 0.00 H +ATOM 324 MW4 SOL 21 33.270 14.720 26.030 1.00 0.00 +ATOM 325 OW SOL 22 51.650 9.790 11.220 1.00 0.00 O +ATOM 326 HW2 SOL 22 50.900 9.570 10.660 1.00 0.00 H +ATOM 327 HW3 SOL 22 52.420 9.630 10.670 1.00 0.00 H +ATOM 328 MW4 SOL 22 51.650 9.790 11.220 1.00 0.00 +ATOM 329 OW SOL 23 16.310 50.100 2.270 1.00 0.00 O +ATOM 330 HW2 SOL 23 15.360 50.140 2.170 1.00 0.00 H +ATOM 331 HW3 SOL 23 16.450 49.540 3.040 1.00 0.00 H +ATOM 332 MW4 SOL 23 16.310 50.100 2.270 1.00 0.00 +ATOM 333 OW SOL 24 33.880 3.550 10.760 1.00 0.00 O +ATOM 334 HW2 SOL 24 33.600 3.680 11.660 1.00 0.00 H +ATOM 335 HW3 SOL 24 34.320 2.700 10.770 1.00 0.00 H +ATOM 336 MW4 SOL 24 33.880 3.550 10.760 1.00 0.00 +ATOM 337 OW SOL 25 23.970 32.500 12.820 1.00 0.00 O +ATOM 338 HW2 SOL 25 23.620 32.080 13.610 1.00 0.00 H +ATOM 339 HW3 SOL 25 23.290 32.380 12.160 1.00 0.00 H +ATOM 340 MW4 SOL 25 23.970 32.500 12.820 1.00 0.00 +ATOM 341 OW SOL 26 67.700 46.050 30.230 1.00 0.00 O +ATOM 342 HW2 SOL 26 68.460 46.620 30.300 1.00 0.00 H +ATOM 343 HW3 SOL 26 67.680 45.570 31.060 1.00 0.00 H +ATOM 344 MW4 SOL 26 67.700 46.050 30.230 1.00 0.00 +ATOM 345 OW SOL 27 56.610 25.650 29.290 1.00 0.00 O +ATOM 346 HW2 SOL 27 55.890 26.130 29.700 1.00 0.00 H +ATOM 347 HW3 SOL 27 56.630 25.990 28.390 1.00 0.00 H +ATOM 348 MW4 SOL 27 56.610 25.650 29.290 1.00 0.00 +ATOM 349 OW SOL 28 13.020 46.550 0.770 1.00 0.00 O +ATOM 350 HW2 SOL 28 13.800 46.890 1.220 1.00 0.00 H +ATOM 351 HW3 SOL 28 12.710 45.840 1.340 1.00 0.00 H +ATOM 352 MW4 SOL 28 13.020 46.550 0.770 1.00 0.00 +ATOM 353 OW SOL 29 52.020 15.090 11.050 1.00 0.00 O +ATOM 354 HW2 SOL 29 52.220 14.210 11.370 1.00 0.00 H +ATOM 355 HW3 SOL 29 51.590 15.520 11.790 1.00 0.00 H +ATOM 356 MW4 SOL 29 52.020 15.090 11.050 1.00 0.00 +ATOM 357 OW SOL 30 46.060 48.910 10.670 1.00 0.00 O +ATOM 358 HW2 SOL 30 45.430 49.630 10.600 1.00 0.00 H +ATOM 359 HW3 SOL 30 46.670 49.060 9.950 1.00 0.00 H +ATOM 360 MW4 SOL 30 46.060 48.910 10.670 1.00 0.00 +ATOM 361 OW SOL 31 42.320 31.420 28.420 1.00 0.00 O +ATOM 362 HW2 SOL 31 41.660 32.060 28.150 1.00 0.00 H +ATOM 363 HW3 SOL 31 43.160 31.830 28.200 1.00 0.00 H +ATOM 364 MW4 SOL 31 42.320 31.420 28.420 1.00 0.00 +ATOM 365 OW SOL 32 64.530 14.930 34.700 1.00 0.00 O +ATOM 366 HW2 SOL 32 63.970 15.620 35.060 1.00 0.00 H +ATOM 367 HW3 SOL 32 63.930 14.200 34.550 1.00 0.00 H +ATOM 368 MW4 SOL 32 64.530 14.930 34.700 1.00 0.00 +ATOM 369 OW SOL 33 22.430 15.800 16.920 1.00 0.00 O +ATOM 370 HW2 SOL 33 22.300 16.680 17.300 1.00 0.00 H +ATOM 371 HW3 SOL 33 21.650 15.320 17.160 1.00 0.00 H +ATOM 372 MW4 SOL 33 22.430 15.800 16.920 1.00 0.00 +ATOM 373 NA NA 3097 41.610 29.150 28.140 1.00 0.00 Na +ATOM 374 NA NA 3098 58.710 17.360 26.200 1.00 0.00 Na +ATOM 375 NA NA 3099 62.170 21.380 21.370 1.00 0.00 Na +ATOM 376 NA NA 3100 28.420 10.940 25.610 1.00 0.00 Na +ATOM 377 NA NA 3101 34.880 49.690 1.470 1.00 0.00 Na +ATOM 378 NA NA 3102 29.220 33.810 10.880 1.00 0.00 Na +ATOM 379 NA NA 3103 26.660 10.910 36.170 1.00 0.00 Na +ATOM 380 NA NA 3104 27.990 0.310 23.210 1.00 0.00 Na +ATOM 381 NA NA 3105 51.530 3.730 18.260 1.00 0.00 Na +ATOM 382 NA NA 3106 60.160 31.930 26.480 1.00 0.00 Na +ATOM 383 NA NA 3107 20.610 50.960 17.180 1.00 0.00 Na +ATOM 384 NA NA 3108 55.090 25.690 17.210 1.00 0.00 Na +ATOM 385 CL CL 3109 43.220 41.240 3.610 1.00 0.00 Cl +ATOM 386 CL CL 3110 64.170 18.880 33.210 1.00 0.00 Cl +ATOM 387 CL CL 3111 26.640 2.270 12.710 1.00 0.00 Cl +ATOM 388 CL CL 3112 10.660 41.510 6.840 1.00 0.00 Cl +ATOM 389 CL CL 3113 21.260 20.690 16.280 1.00 0.00 Cl +ATOM 390 CL CL 3114 42.540 7.180 25.560 1.00 0.00 Cl +TER +ENDMDL diff --git a/regtest/basic/rt-molinfo/water.gro.reference b/regtest/basic/rt-molinfo/water.gro.reference new file mode 100644 index 0000000000000000000000000000000000000000..f58e7de48b84e980a4a2720b1b236f9379e7f943 --- /dev/null +++ b/regtest/basic/rt-molinfo/water.gro.reference @@ -0,0 +1,119 @@ +Made with PLUMED t=0.000000 +116 + 5SOL OW 257 4.162 1.101 1.896 + 5SOL HW2 258 4.221 1.026 1.891 + 5SOL HW3 259 4.077 1.063 1.919 + 5SOL MW4 260 4.162 1.101 1.896 + 6SOL OW 261 2.661 1.981 0.167 + 6SOL HW2 262 2.671 1.886 0.170 + 6SOL HW3 263 2.568 1.995 0.147 + 6SOL MW4 264 2.661 1.981 0.167 + 7SOL OW 265 2.827 1.758 3.373 + 7SOL HW2 266 2.769 1.694 3.332 + 7SOL HW3 267 2.913 1.714 3.375 + 7SOL MW4 268 2.827 1.758 3.373 + 8SOL OW 269 3.674 2.036 3.220 + 8SOL HW2 270 3.646 2.126 3.201 + 8SOL HW3 271 3.597 1.983 3.199 + 8SOL MW4 272 3.674 2.036 3.220 + 9SOL OW 273 2.398 0.101 0.569 + 9SOL HW2 274 2.426 0.171 0.510 + 9SOL HW3 275 2.458 0.029 0.550 + 9SOL MW4 276 2.398 0.101 0.569 + 10SOL OW 277 3.266 3.721 3.625 + 10SOL HW2 278 3.336 3.782 3.603 + 10SOL HW3 279 3.197 3.739 3.560 + 10SOL MW4 280 3.266 3.721 3.625 + 11SOL OW 281 1.089 5.019 0.333 + 11SOL HW2 282 1.097 4.926 0.357 + 11SOL HW3 283 1.179 5.048 0.319 + 11SOL MW4 284 1.089 5.019 0.333 + 12SOL OW 285 4.056 3.437 2.398 + 12SOL HW2 286 4.023 3.483 2.321 + 12SOL HW3 287 4.140 3.480 2.417 + 12SOL MW4 288 4.056 3.437 2.398 + 13SOL OW 289 3.318 3.921 0.051 + 13SOL HW2 290 3.411 3.941 0.061 + 13SOL HW3 291 3.290 3.970 -0.026 + 13SOL MW4 292 3.318 3.921 0.051 + 14SOL OW 293 5.842 1.508 3.122 + 14SOL HW2 294 5.779 1.498 3.193 + 14SOL HW3 295 5.903 1.575 3.154 + 14SOL MW4 296 5.842 1.508 3.122 + 15SOL OW 297 4.099 0.240 0.647 + 15SOL HW2 298 4.077 0.333 0.635 + 15SOL HW3 299 4.160 0.239 0.720 + 15SOL MW4 300 4.099 0.240 0.647 + 16SOL OW 301 1.683 4.252 0.604 + 16SOL HW2 302 1.758 4.200 0.573 + 16SOL HW3 303 1.607 4.197 0.585 + 16SOL MW4 304 1.683 4.252 0.604 + 17SOL OW 305 4.025 1.837 1.048 + 17SOL HW2 306 4.022 1.932 1.058 + 17SOL HW3 307 4.084 1.822 0.974 + 17SOL MW4 308 4.025 1.837 1.048 + 18SOL OW 309 1.037 4.918 0.896 + 18SOL HW2 310 1.051 4.827 0.869 + 18SOL HW3 311 0.978 4.954 0.830 + 18SOL MW4 312 1.037 4.918 0.896 + 19SOL OW 313 3.750 3.079 0.615 + 19SOL HW2 314 3.819 3.141 0.592 + 19SOL HW3 315 3.710 3.056 0.531 + 19SOL MW4 316 3.750 3.079 0.615 + 20SOL OW 317 5.473 2.352 3.056 + 20SOL HW2 318 5.532 2.279 3.072 + 20SOL HW3 319 5.483 2.370 2.962 + 20SOL MW4 320 5.473 2.352 3.056 + 21SOL OW 321 3.327 1.472 2.603 + 21SOL HW2 322 3.413 1.434 2.620 + 21SOL HW3 323 3.265 1.405 2.634 + 21SOL MW4 324 3.327 1.472 2.603 + 22SOL OW 325 5.165 0.979 1.122 + 22SOL HW2 326 5.090 0.957 1.066 + 22SOL HW3 327 5.242 0.963 1.067 + 22SOL MW4 328 5.165 0.979 1.122 + 23SOL OW 329 1.631 5.010 0.227 + 23SOL HW2 330 1.536 5.014 0.217 + 23SOL HW3 331 1.645 4.954 0.304 + 23SOL MW4 332 1.631 5.010 0.227 + 24SOL OW 333 3.388 0.355 1.076 + 24SOL HW2 334 3.360 0.368 1.166 + 24SOL HW3 335 3.432 0.270 1.077 + 24SOL MW4 336 3.388 0.355 1.076 + 25SOL OW 337 2.397 3.250 1.282 + 25SOL HW2 338 2.362 3.208 1.361 + 25SOL HW3 339 2.329 3.238 1.216 + 25SOL MW4 340 2.397 3.250 1.282 + 26SOL OW 341 6.770 4.605 3.023 + 26SOL HW2 342 6.846 4.662 3.030 + 26SOL HW3 343 6.768 4.557 3.106 + 26SOL MW4 344 6.770 4.605 3.023 + 27SOL OW 345 5.661 2.565 2.929 + 27SOL HW2 346 5.589 2.613 2.970 + 27SOL HW3 347 5.663 2.599 2.839 + 27SOL MW4 348 5.661 2.565 2.929 + 28SOL OW 349 1.302 4.655 0.077 + 28SOL HW2 350 1.380 4.689 0.122 + 28SOL HW3 351 1.271 4.584 0.134 + 28SOL MW4 352 1.302 4.655 0.077 + 29SOL OW 353 5.202 1.509 1.105 + 29SOL HW2 354 5.222 1.421 1.137 + 29SOL HW3 355 5.159 1.552 1.179 + 29SOL MW4 356 5.202 1.509 1.105 + 30SOL OW 357 4.606 4.891 1.067 + 30SOL HW2 358 4.543 4.963 1.060 + 30SOL HW3 359 4.667 4.906 0.995 + 30SOL MW4 360 4.606 4.891 1.067 + 31SOL OW 361 4.232 3.142 2.842 + 31SOL HW2 362 4.166 3.206 2.815 + 31SOL HW3 363 4.316 3.183 2.820 + 31SOL MW4 364 4.232 3.142 2.842 + 32SOL OW 365 6.453 1.493 3.470 + 32SOL HW2 366 6.397 1.562 3.506 + 32SOL HW3 367 6.393 1.420 3.455 + 32SOL MW4 368 6.453 1.493 3.470 + 33SOL OW 369 2.243 1.580 1.692 + 33SOL HW2 370 2.230 1.668 1.730 + 33SOL HW3 371 2.165 1.532 1.716 + 33SOL MW4 372 2.243 1.580 1.692 + 5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000