From b3f75a962348b005200a4e8846b738211a555824 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Mon, 28 May 2018 15:23:56 +0200 Subject: [PATCH] Regtest for last fix Notice that without the fix this test fails. --- regtest/mapping/rt39/all1.pdb | 590 +++++++++++++++++++++++++ regtest/mapping/rt39/colvarb.reference | 547 +++++++++++++++++++++++ regtest/mapping/rt39/colvarc.reference | 56 +++ regtest/mapping/rt39/plumed.dat | 7 + 4 files changed, 1200 insertions(+) create mode 100644 regtest/mapping/rt39/all1.pdb create mode 100644 regtest/mapping/rt39/colvarb.reference create mode 100644 regtest/mapping/rt39/colvarc.reference diff --git a/regtest/mapping/rt39/all1.pdb b/regtest/mapping/rt39/all1.pdb new file mode 100644 index 000000000..b07ff895c --- /dev/null +++ b/regtest/mapping/rt39/all1.pdb @@ -0,0 +1,590 @@ +ATOM 23 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 +ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 +ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00 +ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00 +ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00 +ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00 +ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00 +ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00 +ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00 +ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00 +ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00 +ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00 +ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00 +END +FIXED +ATOM 23 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 +ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 +ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00 +ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00 +ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00 +ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00 +ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00 +ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00 +ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00 +ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00 +ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00 +ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00 +ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00 +END +ATOM 23 CL ALA 1 -2.990 0.383 2.277 1.00 1.00 +ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00 +ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00 +ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00 +ATOM 8 HL ALA 1 -1.798 0.982 0.124 1.00 1.00 +ATOM 9 CA ALA 1 0.026 -0.028 0.044 1.00 1.00 +ATOM 10 HA ALA 1 0.224 -1.060 0.284 1.00 1.00 +ATOM 11 CB ALA 1 -0.076 0.107 -1.483 1.00 1.00 +ATOM 15 CRP ALA 1 1.217 0.776 0.577 1.00 1.00 +ATOM 16 OR ALA 1 1.900 1.463 -0.158 1.00 1.00 +ATOM 17 NR ALA 1 1.494 0.666 1.888 1.00 1.00 +ATOM 18 HR ALA 1 0.882 0.122 2.437 1.00 1.00 +ATOM 19 CR ALA 1 2.580 1.341 2.529 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.006 0.350 2.252 1.00 1.00 +ATOM 5 CLP ALA 1 -1.680 -0.112 1.826 1.00 1.00 +ATOM 6 OL ALA 1 -1.025 -0.896 2.508 1.00 1.00 +ATOM 7 NL ALA 1 -1.220 0.368 0.654 1.00 1.00 +ATOM 8 HL ALA 1 -1.771 1.013 0.137 1.00 1.00 +ATOM 9 CA ALA 1 0.040 -0.029 0.062 1.00 1.00 +ATOM 10 HA ALA 1 0.210 -1.076 0.277 1.00 1.00 +ATOM 11 CB ALA 1 -0.066 0.148 -1.465 1.00 1.00 +ATOM 15 CRP ALA 1 1.241 0.738 0.605 1.00 1.00 +ATOM 16 OR ALA 1 1.986 1.347 -0.125 1.00 1.00 +ATOM 17 NR ALA 1 1.446 0.694 1.940 1.00 1.00 +ATOM 18 HR ALA 1 0.796 0.210 2.481 1.00 1.00 +ATOM 19 CR ALA 1 2.544 1.350 2.582 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.002 0.343 2.271 1.00 1.00 +ATOM 5 CLP ALA 1 -1.672 -0.125 1.828 1.00 1.00 +ATOM 6 OL ALA 1 -1.028 -0.942 2.486 1.00 1.00 +ATOM 7 NL ALA 1 -1.213 0.373 0.670 1.00 1.00 +ATOM 8 HL ALA 1 -1.752 1.033 0.169 1.00 1.00 +ATOM 9 CA ALA 1 0.041 -0.032 0.055 1.00 1.00 +ATOM 10 HA ALA 1 0.201 -1.079 0.245 1.00 1.00 +ATOM 11 CB ALA 1 -0.079 0.194 -1.466 1.00 1.00 +ATOM 15 CRP ALA 1 1.257 0.720 0.601 1.00 1.00 +ATOM 16 OR ALA 1 2.057 1.240 -0.140 1.00 1.00 +ATOM 17 NR ALA 1 1.422 0.730 1.942 1.00 1.00 +ATOM 18 HR ALA 1 0.740 0.303 2.500 1.00 1.00 +ATOM 19 CR ALA 1 2.528 1.373 2.598 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.144 1.457 1.417 1.00 1.00 +ATOM 5 CLP ALA 1 -1.943 0.587 1.450 1.00 1.00 +ATOM 6 OL ALA 1 -1.588 0.028 2.480 1.00 1.00 +ATOM 7 NL ALA 1 -1.281 0.449 0.306 1.00 1.00 +ATOM 8 HL ALA 1 -1.578 0.914 -0.520 1.00 1.00 +ATOM 9 CA ALA 1 -0.132 -0.428 0.139 1.00 1.00 +ATOM 10 HA ALA 1 -0.264 -1.291 0.758 1.00 1.00 +ATOM 11 CB ALA 1 -0.066 -0.855 -1.329 1.00 1.00 +ATOM 15 CRP ALA 1 1.193 0.220 0.554 1.00 1.00 +ATOM 16 OR ALA 1 2.195 0.098 -0.140 1.00 1.00 +ATOM 17 NR ALA 1 1.224 0.872 1.737 1.00 1.00 +ATOM 18 HR ALA 1 0.399 0.943 2.273 1.00 1.00 +ATOM 19 CR ALA 1 2.413 1.511 2.254 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.140 1.441 1.453 1.00 1.00 +ATOM 5 CLP ALA 1 -1.944 0.576 1.465 1.00 1.00 +ATOM 6 OL ALA 1 -1.587 -0.018 2.487 1.00 1.00 +ATOM 7 NL ALA 1 -1.274 0.465 0.322 1.00 1.00 +ATOM 8 HL ALA 1 -1.571 0.957 -0.486 1.00 1.00 +ATOM 9 CA ALA 1 -0.124 -0.418 0.135 1.00 1.00 +ATOM 10 HA ALA 1 -0.274 -1.304 0.729 1.00 1.00 +ATOM 11 CB ALA 1 -0.063 -0.813 -1.347 1.00 1.00 +ATOM 15 CRP ALA 1 1.201 0.199 0.572 1.00 1.00 +ATOM 16 OR ALA 1 2.227 0.007 -0.072 1.00 1.00 +ATOM 17 NR ALA 1 1.215 0.910 1.709 1.00 1.00 +ATOM 18 HR ALA 1 0.369 1.020 2.200 1.00 1.00 +ATOM 19 CR ALA 1 2.393 1.536 2.237 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.140 1.420 1.442 1.00 1.00 +ATOM 5 CLP ALA 1 -1.948 0.546 1.448 1.00 1.00 +ATOM 6 OL ALA 1 -1.618 -0.065 2.460 1.00 1.00 +ATOM 7 NL ALA 1 -1.255 0.469 0.311 1.00 1.00 +ATOM 8 HL ALA 1 -1.538 0.979 -0.490 1.00 1.00 +ATOM 9 CA ALA 1 -0.107 -0.412 0.124 1.00 1.00 +ATOM 10 HA ALA 1 -0.257 -1.312 0.685 1.00 1.00 +ATOM 11 CB ALA 1 -0.028 -0.770 -1.375 1.00 1.00 +ATOM 15 CRP ALA 1 1.217 0.186 0.600 1.00 1.00 +ATOM 16 OR ALA 1 2.269 -0.069 0.026 1.00 1.00 +ATOM 17 NR ALA 1 1.193 0.966 1.687 1.00 1.00 +ATOM 18 HR ALA 1 0.333 1.114 2.120 1.00 1.00 +ATOM 19 CR ALA 1 2.377 1.589 2.240 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.110 1.698 0.880 1.00 1.00 +ATOM 5 CLP ALA 1 -2.021 0.734 1.142 1.00 1.00 +ATOM 6 OL ALA 1 -1.859 0.257 2.258 1.00 1.00 +ATOM 7 NL ALA 1 -1.229 0.414 0.114 1.00 1.00 +ATOM 8 HL ALA 1 -1.371 0.826 -0.771 1.00 1.00 +ATOM 9 CA ALA 1 -0.173 -0.593 0.188 1.00 1.00 +ATOM 10 HA ALA 1 -0.481 -1.374 0.851 1.00 1.00 +ATOM 11 CB ALA 1 0.011 -1.180 -1.220 1.00 1.00 +ATOM 15 CRP ALA 1 1.163 -0.060 0.716 1.00 1.00 +ATOM 16 OR ALA 1 2.227 -0.564 0.393 1.00 1.00 +ATOM 17 NR ALA 1 1.127 0.960 1.594 1.00 1.00 +ATOM 18 HR ALA 1 0.234 1.295 1.847 1.00 1.00 +ATOM 19 CR ALA 1 2.303 1.549 2.172 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.139 1.652 0.924 1.00 1.00 +ATOM 5 CLP ALA 1 -2.039 0.698 1.169 1.00 1.00 +ATOM 6 OL ALA 1 -1.868 0.201 2.278 1.00 1.00 +ATOM 7 NL ALA 1 -1.239 0.411 0.139 1.00 1.00 +ATOM 8 HL ALA 1 -1.385 0.842 -0.737 1.00 1.00 +ATOM 9 CA ALA 1 -0.173 -0.574 0.193 1.00 1.00 +ATOM 10 HA ALA 1 -0.477 -1.381 0.833 1.00 1.00 +ATOM 11 CB ALA 1 0.029 -1.142 -1.231 1.00 1.00 +ATOM 15 CRP ALA 1 1.162 -0.048 0.731 1.00 1.00 +ATOM 16 OR ALA 1 2.220 -0.597 0.472 1.00 1.00 +ATOM 17 NR ALA 1 1.122 1.024 1.537 1.00 1.00 +ATOM 18 HR ALA 1 0.233 1.395 1.752 1.00 1.00 +ATOM 19 CR ALA 1 2.300 1.629 2.102 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.706 1.088 0.468 1.00 1.00 +ATOM 5 CLP ALA 1 -2.458 0.598 1.082 1.00 1.00 +ATOM 6 OL ALA 1 -2.390 0.404 2.277 1.00 1.00 +ATOM 7 NL ALA 1 -1.427 0.382 0.258 1.00 1.00 +ATOM 8 HL ALA 1 -1.513 0.559 -0.713 1.00 1.00 +ATOM 9 CA ALA 1 -0.157 -0.192 0.685 1.00 1.00 +ATOM 10 HA ALA 1 -0.343 -0.912 1.470 1.00 1.00 +ATOM 11 CB ALA 1 0.462 -0.936 -0.512 1.00 1.00 +ATOM 15 CRP ALA 1 0.840 0.814 1.241 1.00 1.00 +ATOM 16 OR ALA 1 2.034 0.549 1.354 1.00 1.00 +ATOM 17 NR ALA 1 0.368 2.017 1.650 1.00 1.00 +ATOM 18 HR ALA 1 -0.613 2.169 1.589 1.00 1.00 +ATOM 19 CR ALA 1 1.215 3.044 2.195 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.699 1.173 0.487 1.00 1.00 +ATOM 5 CLP ALA 1 -2.464 0.631 1.079 1.00 1.00 +ATOM 6 OL ALA 1 -2.402 0.386 2.275 1.00 1.00 +ATOM 7 NL ALA 1 -1.434 0.437 0.260 1.00 1.00 +ATOM 8 HL ALA 1 -1.516 0.652 -0.701 1.00 1.00 +ATOM 9 CA ALA 1 -0.174 -0.174 0.667 1.00 1.00 +ATOM 10 HA ALA 1 -0.377 -0.924 1.411 1.00 1.00 +ATOM 11 CB ALA 1 0.451 -0.859 -0.570 1.00 1.00 +ATOM 15 CRP ALA 1 0.839 0.801 1.280 1.00 1.00 +ATOM 16 OR ALA 1 1.999 0.474 1.468 1.00 1.00 +ATOM 17 NR ALA 1 0.404 2.024 1.627 1.00 1.00 +ATOM 18 HR ALA 1 -0.565 2.225 1.505 1.00 1.00 +ATOM 19 CR ALA 1 1.262 3.025 2.214 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.653 0.990 1.121 1.00 1.00 +ATOM 5 CLP ALA 1 -2.321 0.364 1.249 1.00 1.00 +ATOM 6 OL ALA 1 -2.006 -0.222 2.265 1.00 1.00 +ATOM 7 NL ALA 1 -1.498 0.501 0.205 1.00 1.00 +ATOM 8 HL ALA 1 -1.794 0.978 -0.603 1.00 1.00 +ATOM 9 CA ALA 1 -0.190 -0.127 0.128 1.00 1.00 +ATOM 10 HA ALA 1 -0.216 -1.086 0.627 1.00 1.00 +ATOM 11 CB ALA 1 0.159 -0.359 -1.359 1.00 1.00 +ATOM 15 CRP ALA 1 0.933 0.668 0.793 1.00 1.00 +ATOM 16 OR ALA 1 2.107 0.313 0.705 1.00 1.00 +ATOM 17 NR ALA 1 0.604 1.770 1.498 1.00 1.00 +ATOM 18 HR ALA 1 -0.359 1.986 1.593 1.00 1.00 +ATOM 19 CR ALA 1 1.573 2.595 2.158 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.641 0.954 1.179 1.00 1.00 +ATOM 5 CLP ALA 1 -2.294 0.335 1.290 1.00 1.00 +ATOM 6 OL ALA 1 -1.964 -0.273 2.288 1.00 1.00 +ATOM 7 NL ALA 1 -1.485 0.499 0.235 1.00 1.00 +ATOM 8 HL ALA 1 -1.803 0.995 -0.564 1.00 1.00 +ATOM 9 CA ALA 1 -0.175 -0.118 0.130 1.00 1.00 +ATOM 10 HA ALA 1 -0.203 -1.077 0.601 1.00 1.00 +ATOM 11 CB ALA 1 0.162 -0.300 -1.355 1.00 1.00 +ATOM 15 CRP ALA 1 0.952 0.671 0.815 1.00 1.00 +ATOM 16 OR ALA 1 2.104 0.260 0.791 1.00 1.00 +ATOM 17 NR ALA 1 0.633 1.808 1.450 1.00 1.00 +ATOM 18 HR ALA 1 -0.328 2.065 1.503 1.00 1.00 +ATOM 19 CR ALA 1 1.608 2.627 2.129 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.635 0.925 1.244 1.00 1.00 +ATOM 5 CLP ALA 1 -2.297 0.305 1.309 1.00 1.00 +ATOM 6 OL ALA 1 -1.941 -0.334 2.290 1.00 1.00 +ATOM 7 NL ALA 1 -1.500 0.490 0.251 1.00 1.00 +ATOM 8 HL ALA 1 -1.827 1.009 -0.537 1.00 1.00 +ATOM 9 CA ALA 1 -0.178 -0.110 0.119 1.00 1.00 +ATOM 10 HA ALA 1 -0.205 -1.094 0.536 1.00 1.00 +ATOM 11 CB ALA 1 0.147 -0.217 -1.379 1.00 1.00 +ATOM 15 CRP ALA 1 0.943 0.643 0.832 1.00 1.00 +ATOM 16 OR ALA 1 2.074 0.198 0.871 1.00 1.00 +ATOM 17 NR ALA 1 0.637 1.821 1.423 1.00 1.00 +ATOM 18 HR ALA 1 -0.311 2.123 1.418 1.00 1.00 +ATOM 19 CR ALA 1 1.602 2.629 2.109 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.632 0.856 1.331 1.00 1.00 +ATOM 5 CLP ALA 1 -2.282 0.250 1.355 1.00 1.00 +ATOM 6 OL ALA 1 -1.906 -0.403 2.301 1.00 1.00 +ATOM 7 NL ALA 1 -1.515 0.478 0.275 1.00 1.00 +ATOM 8 HL ALA 1 -1.860 0.990 -0.485 1.00 1.00 +ATOM 9 CA ALA 1 -0.192 -0.105 0.098 1.00 1.00 +ATOM 10 HA ALA 1 -0.204 -1.121 0.473 1.00 1.00 +ATOM 11 CB ALA 1 0.129 -0.136 -1.408 1.00 1.00 +ATOM 15 CRP ALA 1 0.931 0.615 0.844 1.00 1.00 +ATOM 16 OR ALA 1 2.043 0.122 0.934 1.00 1.00 +ATOM 17 NR ALA 1 0.651 1.819 1.388 1.00 1.00 +ATOM 18 HR ALA 1 -0.283 2.155 1.349 1.00 1.00 +ATOM 19 CR ALA 1 1.624 2.595 2.115 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.628 0.823 1.358 1.00 1.00 +ATOM 5 CLP ALA 1 -2.277 0.241 1.370 1.00 1.00 +ATOM 6 OL ALA 1 -1.871 -0.396 2.325 1.00 1.00 +ATOM 7 NL ALA 1 -1.525 0.469 0.284 1.00 1.00 +ATOM 8 HL ALA 1 -1.898 0.970 -0.482 1.00 1.00 +ATOM 9 CA ALA 1 -0.195 -0.094 0.086 1.00 1.00 +ATOM 10 HA ALA 1 -0.203 -1.122 0.423 1.00 1.00 +ATOM 11 CB ALA 1 0.146 -0.058 -1.413 1.00 1.00 +ATOM 15 CRP ALA 1 0.919 0.599 0.874 1.00 1.00 +ATOM 16 OR ALA 1 1.997 0.065 1.039 1.00 1.00 +ATOM 17 NR ALA 1 0.655 1.830 1.373 1.00 1.00 +ATOM 18 HR ALA 1 -0.248 2.200 1.261 1.00 1.00 +ATOM 19 CR ALA 1 1.625 2.581 2.124 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.539 0.055 1.657 1.00 1.00 +ATOM 5 CLP ALA 1 -2.117 -0.208 1.378 1.00 1.00 +ATOM 6 OL ALA 1 -1.453 -0.902 2.125 1.00 1.00 +ATOM 7 NL ALA 1 -1.602 0.351 0.289 1.00 1.00 +ATOM 8 HL ALA 1 -2.185 0.875 -0.310 1.00 1.00 +ATOM 9 CA ALA 1 -0.243 0.129 -0.186 1.00 1.00 +ATOM 10 HA ALA 1 -0.041 -0.924 -0.159 1.00 1.00 +ATOM 11 CB ALA 1 -0.153 0.625 -1.651 1.00 1.00 +ATOM 15 CRP ALA 1 0.852 0.806 0.637 1.00 1.00 +ATOM 16 OR ALA 1 2.007 0.400 0.594 1.00 1.00 +ATOM 17 NR ALA 1 0.508 1.855 1.401 1.00 1.00 +ATOM 18 HR ALA 1 -0.445 2.112 1.454 1.00 1.00 +ATOM 19 CR ALA 1 1.460 2.569 2.226 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.578 0.084 1.603 1.00 1.00 +ATOM 5 CLP ALA 1 -2.140 -0.156 1.375 1.00 1.00 +ATOM 6 OL ALA 1 -1.473 -0.732 2.197 1.00 1.00 +ATOM 7 NL ALA 1 -1.623 0.335 0.237 1.00 1.00 +ATOM 8 HL ALA 1 -2.220 0.753 -0.416 1.00 1.00 +ATOM 9 CA ALA 1 -0.253 0.120 -0.195 1.00 1.00 +ATOM 10 HA ALA 1 -0.048 -0.931 -0.153 1.00 1.00 +ATOM 11 CB ALA 1 -0.128 0.612 -1.663 1.00 1.00 +ATOM 15 CRP ALA 1 0.823 0.801 0.637 1.00 1.00 +ATOM 16 OR ALA 1 1.969 0.367 0.665 1.00 1.00 +ATOM 17 NR ALA 1 0.477 1.912 1.333 1.00 1.00 +ATOM 18 HR ALA 1 -0.468 2.199 1.317 1.00 1.00 +ATOM 19 CR ALA 1 1.410 2.627 2.163 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.113 1.661 1.504 1.00 1.00 +ATOM 5 CLP ALA 1 -1.769 1.059 1.566 1.00 1.00 +ATOM 6 OL ALA 1 -1.201 0.940 2.629 1.00 1.00 +ATOM 7 NL ALA 1 -1.219 0.714 0.392 1.00 1.00 +ATOM 8 HL ALA 1 -1.742 0.797 -0.435 1.00 1.00 +ATOM 9 CA ALA 1 0.058 0.023 0.242 1.00 1.00 +ATOM 10 HA ALA 1 -0.001 -0.896 0.782 1.00 1.00 +ATOM 11 CB ALA 1 0.235 -0.295 -1.249 1.00 1.00 +ATOM 15 CRP ALA 1 1.299 0.757 0.745 1.00 1.00 +ATOM 16 OR ALA 1 2.276 0.138 1.135 1.00 1.00 +ATOM 17 NR ALA 1 1.277 2.102 0.736 1.00 1.00 +ATOM 18 HR ALA 1 0.447 2.567 0.458 1.00 1.00 +ATOM 19 CR ALA 1 2.391 2.896 1.191 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.089 1.850 1.546 1.00 1.00 +ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00 +ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00 +ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00 +ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00 +ATOM 9 CA ALA 1 0.126 0.105 0.564 1.00 1.00 +ATOM 10 HA ALA 1 0.239 -0.555 1.391 1.00 1.00 +ATOM 11 CB ALA 1 0.215 -0.722 -0.739 1.00 1.00 +ATOM 15 CRP ALA 1 1.311 1.068 0.623 1.00 1.00 +ATOM 16 OR ALA 1 2.369 0.726 1.149 1.00 1.00 +ATOM 17 NR ALA 1 1.156 2.292 0.077 1.00 1.00 +ATOM 18 HR ALA 1 0.273 2.549 -0.285 1.00 1.00 +ATOM 19 CR ALA 1 2.201 3.277 0.107 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.102 1.775 1.619 1.00 1.00 +ATOM 5 CLP ALA 1 -1.661 1.466 1.659 1.00 1.00 +ATOM 6 OL ALA 1 -0.945 1.961 2.476 1.00 1.00 +ATOM 7 NL ALA 1 -1.205 0.663 0.688 1.00 1.00 +ATOM 8 HL ALA 1 -1.854 0.269 0.091 1.00 1.00 +ATOM 9 CA ALA 1 0.147 0.134 0.561 1.00 1.00 +ATOM 10 HA ALA 1 0.300 -0.545 1.355 1.00 1.00 +ATOM 11 CB ALA 1 0.237 -0.632 -0.776 1.00 1.00 +ATOM 15 CRP ALA 1 1.306 1.133 0.628 1.00 1.00 +ATOM 16 OR ALA 1 2.361 0.819 1.176 1.00 1.00 +ATOM 17 NR ALA 1 1.129 2.345 0.068 1.00 1.00 +ATOM 18 HR ALA 1 0.252 2.577 -0.315 1.00 1.00 +ATOM 19 CR ALA 1 2.150 3.364 0.108 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.137 1.689 1.564 1.00 1.00 +ATOM 5 CLP ALA 1 -1.674 1.466 1.595 1.00 1.00 +ATOM 6 OL ALA 1 -0.991 2.041 2.377 1.00 1.00 +ATOM 7 NL ALA 1 -1.178 0.640 0.664 1.00 1.00 +ATOM 8 HL ALA 1 -1.829 0.190 0.106 1.00 1.00 +ATOM 9 CA ALA 1 0.192 0.170 0.547 1.00 1.00 +ATOM 10 HA ALA 1 0.347 -0.550 1.313 1.00 1.00 +ATOM 11 CB ALA 1 0.333 -0.536 -0.821 1.00 1.00 +ATOM 15 CRP ALA 1 1.325 1.194 0.686 1.00 1.00 +ATOM 16 OR ALA 1 2.348 0.906 1.293 1.00 1.00 +ATOM 17 NR ALA 1 1.165 2.398 0.103 1.00 1.00 +ATOM 18 HR ALA 1 0.311 2.617 -0.339 1.00 1.00 +ATOM 19 CR ALA 1 2.173 3.424 0.206 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.342 1.726 1.297 1.00 1.00 +ATOM 5 CLP ALA 1 -1.882 1.644 1.449 1.00 1.00 +ATOM 6 OL ALA 1 -1.296 2.423 2.124 1.00 1.00 +ATOM 7 NL ALA 1 -1.259 0.684 0.740 1.00 1.00 +ATOM 8 HL ALA 1 -1.839 0.091 0.256 1.00 1.00 +ATOM 9 CA ALA 1 0.138 0.295 0.784 1.00 1.00 +ATOM 10 HA ALA 1 0.267 -0.321 1.638 1.00 1.00 +ATOM 11 CB ALA 1 0.437 -0.541 -0.481 1.00 1.00 +ATOM 15 CRP ALA 1 1.207 1.385 0.899 1.00 1.00 +ATOM 16 OR ALA 1 2.160 1.248 1.674 1.00 1.00 +ATOM 17 NR ALA 1 1.092 2.478 0.129 1.00 1.00 +ATOM 18 HR ALA 1 0.291 2.586 -0.440 1.00 1.00 +ATOM 19 CR ALA 1 2.044 3.567 0.190 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.361 1.726 1.315 1.00 1.00 +ATOM 5 CLP ALA 1 -1.890 1.687 1.423 1.00 1.00 +ATOM 6 OL ALA 1 -1.302 2.522 2.029 1.00 1.00 +ATOM 7 NL ALA 1 -1.285 0.691 0.757 1.00 1.00 +ATOM 8 HL ALA 1 -1.865 0.049 0.326 1.00 1.00 +ATOM 9 CA ALA 1 0.123 0.321 0.749 1.00 1.00 +ATOM 10 HA ALA 1 0.270 -0.331 1.585 1.00 1.00 +ATOM 11 CB ALA 1 0.408 -0.470 -0.534 1.00 1.00 +ATOM 15 CRP ALA 1 1.192 1.410 0.900 1.00 1.00 +ATOM 16 OR ALA 1 2.114 1.273 1.701 1.00 1.00 +ATOM 17 NR ALA 1 1.111 2.493 0.112 1.00 1.00 +ATOM 18 HR ALA 1 0.326 2.609 -0.490 1.00 1.00 +ATOM 19 CR ALA 1 2.068 3.578 0.188 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.419 1.747 1.251 1.00 1.00 +ATOM 5 CLP ALA 1 -1.947 1.630 1.371 1.00 1.00 +ATOM 6 OL ALA 1 -1.331 2.379 2.060 1.00 1.00 +ATOM 7 NL ALA 1 -1.380 0.668 0.616 1.00 1.00 +ATOM 8 HL ALA 1 -1.992 0.115 0.104 1.00 1.00 +ATOM 9 CA ALA 1 0.007 0.227 0.571 1.00 1.00 +ATOM 10 HA ALA 1 0.086 -0.578 1.262 1.00 1.00 +ATOM 11 CB ALA 1 0.288 -0.306 -0.835 1.00 1.00 +ATOM 15 CRP ALA 1 1.132 1.190 0.974 1.00 1.00 +ATOM 16 OR ALA 1 1.974 0.858 1.808 1.00 1.00 +ATOM 17 NR ALA 1 1.199 2.390 0.352 1.00 1.00 +ATOM 18 HR ALA 1 0.482 2.643 -0.277 1.00 1.00 +ATOM 19 CR ALA 1 2.218 3.363 0.657 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.430 1.748 1.261 1.00 1.00 +ATOM 5 CLP ALA 1 -1.958 1.650 1.340 1.00 1.00 +ATOM 6 OL ALA 1 -1.333 2.471 1.961 1.00 1.00 +ATOM 7 NL ALA 1 -1.392 0.653 0.642 1.00 1.00 +ATOM 8 HL ALA 1 -2.018 0.061 0.177 1.00 1.00 +ATOM 9 CA ALA 1 -0.005 0.219 0.569 1.00 1.00 +ATOM 10 HA ALA 1 0.083 -0.615 1.230 1.00 1.00 +ATOM 11 CB ALA 1 0.266 -0.275 -0.863 1.00 1.00 +ATOM 15 CRP ALA 1 1.126 1.166 0.993 1.00 1.00 +ATOM 16 OR ALA 1 1.918 0.834 1.868 1.00 1.00 +ATOM 17 NR ALA 1 1.248 2.346 0.359 1.00 1.00 +ATOM 18 HR ALA 1 0.548 2.609 -0.299 1.00 1.00 +ATOM 19 CR ALA 1 2.271 3.308 0.675 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.438 1.702 1.306 1.00 1.00 +ATOM 5 CLP ALA 1 -1.962 1.659 1.317 1.00 1.00 +ATOM 6 OL ALA 1 -1.332 2.532 1.870 1.00 1.00 +ATOM 7 NL ALA 1 -1.406 0.632 0.671 1.00 1.00 +ATOM 8 HL ALA 1 -2.029 0.002 0.252 1.00 1.00 +ATOM 9 CA ALA 1 -0.007 0.228 0.554 1.00 1.00 +ATOM 10 HA ALA 1 0.103 -0.631 1.184 1.00 1.00 +ATOM 11 CB ALA 1 0.255 -0.224 -0.899 1.00 1.00 +ATOM 15 CRP ALA 1 1.124 1.169 1.002 1.00 1.00 +ATOM 16 OR ALA 1 1.889 0.829 1.901 1.00 1.00 +ATOM 17 NR ALA 1 1.265 2.342 0.365 1.00 1.00 +ATOM 18 HR ALA 1 0.590 2.614 -0.306 1.00 1.00 +ATOM 19 CR ALA 1 2.313 3.280 0.698 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.441 1.677 1.342 1.00 1.00 +ATOM 5 CLP ALA 1 -1.971 1.666 1.304 1.00 1.00 +ATOM 6 OL ALA 1 -1.348 2.594 1.774 1.00 1.00 +ATOM 7 NL ALA 1 -1.408 0.602 0.696 1.00 1.00 +ATOM 8 HL ALA 1 -2.050 -0.062 0.329 1.00 1.00 +ATOM 9 CA ALA 1 -0.014 0.235 0.538 1.00 1.00 +ATOM 10 HA ALA 1 0.114 -0.660 1.127 1.00 1.00 +ATOM 11 CB ALA 1 0.223 -0.161 -0.935 1.00 1.00 +ATOM 15 CRP ALA 1 1.115 1.153 1.020 1.00 1.00 +ATOM 16 OR ALA 1 1.857 0.813 1.931 1.00 1.00 +ATOM 17 NR ALA 1 1.290 2.335 0.385 1.00 1.00 +ATOM 18 HR ALA 1 0.632 2.617 -0.298 1.00 1.00 +ATOM 19 CR ALA 1 2.337 3.252 0.749 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.443 1.670 1.352 1.00 1.00 +ATOM 5 CLP ALA 1 -1.973 1.670 1.295 1.00 1.00 +ATOM 6 OL ALA 1 -1.351 2.609 1.744 1.00 1.00 +ATOM 7 NL ALA 1 -1.409 0.597 0.704 1.00 1.00 +ATOM 8 HL ALA 1 -2.050 -0.076 0.355 1.00 1.00 +ATOM 9 CA ALA 1 -0.014 0.237 0.533 1.00 1.00 +ATOM 10 HA ALA 1 0.119 -0.663 1.113 1.00 1.00 +ATOM 11 CB ALA 1 0.217 -0.147 -0.945 1.00 1.00 +ATOM 15 CRP ALA 1 1.115 1.152 1.023 1.00 1.00 +ATOM 16 OR ALA 1 1.849 0.808 1.938 1.00 1.00 +ATOM 17 NR ALA 1 1.296 2.334 0.388 1.00 1.00 +ATOM 18 HR ALA 1 0.638 2.620 -0.293 1.00 1.00 +ATOM 19 CR ALA 1 2.342 3.249 0.754 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.451 1.630 1.422 1.00 1.00 +ATOM 5 CLP ALA 1 -1.983 1.689 1.248 1.00 1.00 +ATOM 6 OL ALA 1 -1.374 2.689 1.550 1.00 1.00 +ATOM 7 NL ALA 1 -1.421 0.569 0.756 1.00 1.00 +ATOM 8 HL ALA 1 -2.045 -0.151 0.513 1.00 1.00 +ATOM 9 CA ALA 1 -0.017 0.248 0.499 1.00 1.00 +ATOM 10 HA ALA 1 0.149 -0.681 1.023 1.00 1.00 +ATOM 11 CB ALA 1 0.171 -0.057 -0.999 1.00 1.00 +ATOM 15 CRP ALA 1 1.111 1.147 1.033 1.00 1.00 +ATOM 16 OR ALA 1 1.807 0.781 1.969 1.00 1.00 +ATOM 17 NR ALA 1 1.327 2.329 0.410 1.00 1.00 +ATOM 18 HR ALA 1 0.679 2.635 -0.277 1.00 1.00 +ATOM 19 CR ALA 1 2.372 3.237 0.799 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.331 1.449 1.617 1.00 1.00 +ATOM 5 CLP ALA 1 -1.868 1.399 1.408 1.00 1.00 +ATOM 6 OL ALA 1 -1.169 2.255 1.904 1.00 1.00 +ATOM 7 NL ALA 1 -1.424 0.371 0.676 1.00 1.00 +ATOM 8 HL ALA 1 -2.118 -0.203 0.289 1.00 1.00 +ATOM 9 CA ALA 1 -0.062 0.001 0.310 1.00 1.00 +ATOM 10 HA ALA 1 -0.008 -1.054 0.497 1.00 1.00 +ATOM 11 CB ALA 1 0.131 0.162 -1.216 1.00 1.00 +ATOM 15 CRP ALA 1 1.142 0.546 1.099 1.00 1.00 +ATOM 16 OR ALA 1 1.741 -0.171 1.894 1.00 1.00 +ATOM 17 NR ALA 1 1.537 1.815 0.864 1.00 1.00 +ATOM 18 HR ALA 1 0.963 2.391 0.297 1.00 1.00 +ATOM 19 CR ALA 1 2.669 2.426 1.513 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.321 1.436 1.650 1.00 1.00 +ATOM 5 CLP ALA 1 -1.870 1.422 1.372 1.00 1.00 +ATOM 6 OL ALA 1 -1.182 2.323 1.789 1.00 1.00 +ATOM 7 NL ALA 1 -1.422 0.347 0.697 1.00 1.00 +ATOM 8 HL ALA 1 -2.106 -0.263 0.374 1.00 1.00 +ATOM 9 CA ALA 1 -0.057 0.008 0.290 1.00 1.00 +ATOM 10 HA ALA 1 0.002 -1.051 0.446 1.00 1.00 +ATOM 11 CB ALA 1 0.113 0.213 -1.212 1.00 1.00 +ATOM 15 CRP ALA 1 1.139 0.538 1.102 1.00 1.00 +ATOM 16 OR ALA 1 1.724 -0.196 1.881 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.803 0.879 1.00 1.00 +ATOM 18 HR ALA 1 0.972 2.397 0.326 1.00 1.00 +ATOM 19 CR ALA 1 2.672 2.407 1.539 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.318 1.434 1.657 1.00 1.00 +ATOM 5 CLP ALA 1 -1.871 1.426 1.363 1.00 1.00 +ATOM 6 OL ALA 1 -1.186 2.341 1.756 1.00 1.00 +ATOM 7 NL ALA 1 -1.422 0.343 0.704 1.00 1.00 +ATOM 8 HL ALA 1 -2.101 -0.279 0.398 1.00 1.00 +ATOM 9 CA ALA 1 -0.058 0.010 0.290 1.00 1.00 +ATOM 10 HA ALA 1 0.005 -1.051 0.433 1.00 1.00 +ATOM 11 CB ALA 1 0.109 0.227 -1.215 1.00 1.00 +ATOM 15 CRP ALA 1 1.138 0.536 1.100 1.00 1.00 +ATOM 16 OR ALA 1 1.723 -0.202 1.878 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.802 0.887 1.00 1.00 +ATOM 18 HR ALA 1 0.970 2.398 0.335 1.00 1.00 +ATOM 19 CR ALA 1 2.675 2.402 1.547 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.297 1.417 1.700 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.437 1.310 1.00 1.00 +ATOM 6 OL ALA 1 -1.214 2.432 1.560 1.00 1.00 +ATOM 7 NL ALA 1 -1.412 0.320 0.746 1.00 1.00 +ATOM 8 HL ALA 1 -2.060 -0.372 0.544 1.00 1.00 +ATOM 9 CA ALA 1 -0.065 0.025 0.282 1.00 1.00 +ATOM 10 HA ALA 1 0.023 -1.051 0.357 1.00 1.00 +ATOM 11 CB ALA 1 0.071 0.308 -1.213 1.00 1.00 +ATOM 15 CRP ALA 1 1.141 0.510 1.103 1.00 1.00 +ATOM 16 OR ALA 1 1.724 -0.245 1.863 1.00 1.00 +ATOM 17 NR ALA 1 1.541 1.794 0.938 1.00 1.00 +ATOM 18 HR ALA 1 0.957 2.397 0.401 1.00 1.00 +ATOM 19 CR ALA 1 2.683 2.371 1.604 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.283 1.421 1.730 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.449 1.277 1.00 1.00 +ATOM 6 OL ALA 1 -1.222 2.476 1.436 1.00 1.00 +ATOM 7 NL ALA 1 -1.405 0.299 0.773 1.00 1.00 +ATOM 8 HL ALA 1 -2.034 -0.422 0.640 1.00 1.00 +ATOM 9 CA ALA 1 -0.063 0.028 0.272 1.00 1.00 +ATOM 10 HA ALA 1 0.015 -1.050 0.307 1.00 1.00 +ATOM 11 CB ALA 1 0.057 0.364 -1.214 1.00 1.00 +ATOM 15 CRP ALA 1 1.134 0.492 1.093 1.00 1.00 +ATOM 16 OR ALA 1 1.729 -0.288 1.825 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.779 0.976 1.00 1.00 +ATOM 18 HR ALA 1 0.945 2.388 0.456 1.00 1.00 +ATOM 19 CR ALA 1 2.682 2.335 1.653 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.265 1.435 1.760 1.00 1.00 +ATOM 5 CLP ALA 1 -1.868 1.457 1.257 1.00 1.00 +ATOM 6 OL ALA 1 -1.229 2.500 1.343 1.00 1.00 +ATOM 7 NL ALA 1 -1.398 0.292 0.802 1.00 1.00 +ATOM 8 HL ALA 1 -2.014 -0.454 0.728 1.00 1.00 +ATOM 9 CA ALA 1 -0.067 0.024 0.264 1.00 1.00 +ATOM 10 HA ALA 1 0.011 -1.049 0.257 1.00 1.00 +ATOM 11 CB ALA 1 0.028 0.426 -1.206 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.464 1.092 1.00 1.00 +ATOM 16 OR ALA 1 1.748 -0.346 1.781 1.00 1.00 +ATOM 17 NR ALA 1 1.532 1.754 1.029 1.00 1.00 +ATOM 18 HR ALA 1 0.931 2.385 0.536 1.00 1.00 +ATOM 19 CR ALA 1 2.676 2.280 1.721 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.236 1.453 1.772 1.00 1.00 +ATOM 5 CLP ALA 1 -1.865 1.473 1.217 1.00 1.00 +ATOM 6 OL ALA 1 -1.244 2.522 1.222 1.00 1.00 +ATOM 7 NL ALA 1 -1.388 0.292 0.824 1.00 1.00 +ATOM 8 HL ALA 1 -1.982 -0.485 0.827 1.00 1.00 +ATOM 9 CA ALA 1 -0.066 0.031 0.248 1.00 1.00 +ATOM 10 HA ALA 1 0.018 -1.048 0.230 1.00 1.00 +ATOM 11 CB ALA 1 0.011 0.464 -1.213 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.452 1.088 1.00 1.00 +ATOM 16 OR ALA 1 1.767 -0.373 1.737 1.00 1.00 +ATOM 17 NR ALA 1 1.517 1.749 1.061 1.00 1.00 +ATOM 18 HR ALA 1 0.906 2.387 0.586 1.00 1.00 +ATOM 19 CR ALA 1 2.660 2.262 1.754 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.225 1.461 1.784 1.00 1.00 +ATOM 5 CLP ALA 1 -1.878 1.466 1.191 1.00 1.00 +ATOM 6 OL ALA 1 -1.276 2.527 1.106 1.00 1.00 +ATOM 7 NL ALA 1 -1.375 0.274 0.839 1.00 1.00 +ATOM 8 HL ALA 1 -1.947 -0.517 0.921 1.00 1.00 +ATOM 9 CA ALA 1 -0.077 0.024 0.236 1.00 1.00 +ATOM 10 HA ALA 1 0.009 -1.048 0.194 1.00 1.00 +ATOM 11 CB ALA 1 -0.004 0.503 -1.214 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.436 1.066 1.00 1.00 +ATOM 16 OR ALA 1 1.800 -0.403 1.678 1.00 1.00 +ATOM 17 NR ALA 1 1.483 1.736 1.091 1.00 1.00 +ATOM 18 HR ALA 1 0.861 2.388 0.647 1.00 1.00 +ATOM 19 CR ALA 1 2.642 2.246 1.792 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.212 1.465 1.797 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.470 1.168 1.00 1.00 +ATOM 6 OL ALA 1 -1.286 2.526 1.008 1.00 1.00 +ATOM 7 NL ALA 1 -1.363 0.265 0.860 1.00 1.00 +ATOM 8 HL ALA 1 -1.914 -0.534 1.016 1.00 1.00 +ATOM 9 CA ALA 1 -0.074 0.012 0.232 1.00 1.00 +ATOM 10 HA ALA 1 0.001 -1.058 0.173 1.00 1.00 +ATOM 11 CB ALA 1 -0.020 0.528 -1.210 1.00 1.00 +ATOM 15 CRP ALA 1 1.147 0.408 1.060 1.00 1.00 +ATOM 16 OR ALA 1 1.827 -0.445 1.625 1.00 1.00 +ATOM 17 NR ALA 1 1.461 1.721 1.140 1.00 1.00 +ATOM 18 HR ALA 1 0.821 2.361 0.731 1.00 1.00 +ATOM 19 CR ALA 1 2.614 2.214 1.845 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.185 1.487 1.790 1.00 1.00 +ATOM 5 CLP ALA 1 -1.865 1.480 1.139 1.00 1.00 +ATOM 6 OL ALA 1 -1.293 2.532 0.896 1.00 1.00 +ATOM 7 NL ALA 1 -1.349 0.268 0.862 1.00 1.00 +ATOM 8 HL ALA 1 -1.881 -0.527 1.095 1.00 1.00 +ATOM 9 CA ALA 1 -0.065 0.013 0.226 1.00 1.00 +ATOM 10 HA ALA 1 -0.006 -1.063 0.151 1.00 1.00 +ATOM 11 CB ALA 1 -0.019 0.539 -1.224 1.00 1.00 +ATOM 15 CRP ALA 1 1.170 0.398 1.031 1.00 1.00 +ATOM 16 OR ALA 1 1.871 -0.463 1.540 1.00 1.00 +ATOM 17 NR ALA 1 1.447 1.706 1.159 1.00 1.00 +ATOM 18 HR ALA 1 0.788 2.362 0.800 1.00 1.00 +ATOM 19 CR ALA 1 2.602 2.205 1.868 1.00 1.00 +END +ATOM 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 +ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 +ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 +ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 +ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 +ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 +ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 +ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 +ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 +ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 +ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 +ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 +ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 +END +FIXED diff --git a/regtest/mapping/rt39/colvarb.reference b/regtest/mapping/rt39/colvarb.reference new file mode 100644 index 000000000..8f95293ee --- /dev/null +++ b/regtest/mapping/rt39/colvarb.reference @@ -0,0 +1,547 @@ +#! FIELDS time p2.spath p2.zpath p2b.spath p2b.zpath + 0.000000 1.9434 0.0001 1.9434 0.0001 + 0.250000 1.0090 0.0001 1.0090 0.0001 + 0.500000 1.0579 0.0001 1.0579 0.0001 + 0.750000 1.0331 0.0000 1.0331 0.0000 + 1.000000 1.3768 0.0001 1.3768 0.0001 + 1.250000 1.4149 0.0000 1.4149 0.0000 + 1.500000 1.0652 0.0001 1.0652 0.0001 + 1.750000 1.0157 0.0000 1.0157 0.0000 + 2.000000 1.1453 0.0001 1.1453 0.0001 + 2.250000 1.3270 0.0000 1.3270 0.0000 + 2.500000 1.0513 0.0000 1.0513 0.0000 + 2.750000 1.3269 0.0000 1.3269 0.0000 + 3.000000 1.0317 0.0001 1.0317 0.0001 + 3.250000 3.1167 0.0001 3.1167 0.0001 + 3.500000 1.2525 0.0001 1.2525 0.0001 + 3.750000 1.2615 0.0001 1.2615 0.0001 + 4.000000 1.4116 0.0001 1.4116 0.0001 + 4.250000 2.2825 0.0001 2.2825 0.0001 + 4.500000 2.0832 0.0000 2.0832 0.0000 + 4.750000 1.5973 0.0001 1.5973 0.0001 + 5.000000 1.3261 0.0001 1.3261 0.0001 + 5.250000 2.4515 0.0001 2.4515 0.0001 + 5.500000 2.5412 0.0001 2.5412 0.0001 + 5.750000 1.8538 0.0000 1.8538 0.0000 + 6.000000 1.3933 0.0001 1.3933 0.0001 + 6.250000 1.7948 0.0000 1.7948 0.0000 + 6.500000 3.8916 0.0001 3.8916 0.0001 + 6.750000 2.4106 0.0001 2.4106 0.0001 + 7.000000 2.9130 0.0000 2.9130 0.0000 + 7.250000 2.7856 0.0000 2.7856 0.0000 + 7.500000 3.0248 0.0001 3.0248 0.0001 + 7.750000 3.0256 0.0001 3.0256 0.0001 + 8.000000 2.8465 0.0001 2.8465 0.0001 + 8.250000 1.7385 0.0001 1.7385 0.0001 + 8.500000 3.2267 0.0001 3.2267 0.0001 + 8.750000 3.4119 0.0000 3.4119 0.0000 + 9.000000 2.6281 0.0000 2.6281 0.0000 + 9.250000 2.4505 0.0001 2.4505 0.0001 + 9.500000 2.9935 0.0001 2.9935 0.0001 + 9.750000 4.2826 0.0001 4.2826 0.0001 + 10.000000 3.1900 0.0001 3.1900 0.0001 + 10.250000 3.5456 0.0000 3.5456 0.0000 + 10.500000 3.5451 0.0000 3.5451 0.0000 + 10.750000 4.1587 0.0001 4.1587 0.0001 + 11.000000 3.9178 0.0000 3.9178 0.0000 + 11.250000 3.8826 0.0001 3.8826 0.0001 + 11.500000 3.2615 0.0001 3.2615 0.0001 + 11.750000 4.2869 0.0001 4.2869 0.0001 + 12.000000 4.5757 0.0000 4.5757 0.0000 + 12.250000 3.2142 0.0000 3.2142 0.0000 + 12.500000 3.9086 0.0001 3.9086 0.0001 + 12.750000 3.7618 0.0001 3.7618 0.0001 + 13.000000 4.8157 0.0001 4.8157 0.0001 + 13.250000 3.9568 0.0001 3.9568 0.0001 + 13.500000 4.8524 0.0000 4.8524 0.0000 + 13.750000 4.4105 0.0000 4.4105 0.0000 + 14.000000 4.9450 0.0001 4.9450 0.0001 + 14.250000 4.7719 0.0001 4.7719 0.0001 + 14.500000 4.5365 0.0001 4.5365 0.0001 + 14.750000 4.0972 0.0001 4.0972 0.0001 + 15.000000 5.5554 0.0001 5.5554 0.0001 + 15.250000 5.1352 0.0001 5.1352 0.0001 + 15.500000 4.2067 0.0000 4.2067 0.0000 + 15.750000 4.5249 0.0001 4.5249 0.0001 + 16.000000 4.7725 0.0001 4.7725 0.0001 + 16.250000 5.9837 0.0001 5.9837 0.0001 + 16.500000 4.7753 0.0000 4.7753 0.0000 + 16.750000 6.0804 0.0001 6.0804 0.0001 + 17.000000 5.7243 0.0000 5.7243 0.0000 + 17.250000 6.0755 0.0001 6.0755 0.0001 + 17.500000 5.7907 0.0000 5.7907 0.0000 + 17.750000 5.5556 0.0001 5.5556 0.0001 + 18.000000 5.4734 0.0001 5.4734 0.0001 + 18.250000 6.8349 0.0001 6.8349 0.0001 + 18.500000 6.1115 0.0001 6.1115 0.0001 + 18.750000 5.4763 0.0001 5.4763 0.0001 + 19.000000 6.0577 0.0000 6.0577 0.0000 + 19.250000 5.8285 0.0001 5.8285 0.0001 + 19.500000 5.8165 0.0001 5.8165 0.0001 + 19.750000 5.4695 0.0000 5.4695 0.0000 + 20.000000 6.8811 0.0000 6.8811 0.0000 + 20.250000 7.1282 0.0000 7.1282 0.0000 + 20.500000 7.0992 0.0001 7.0992 0.0001 + 20.750000 6.0105 0.0001 6.0105 0.0001 + 21.000000 6.8671 0.0000 6.8671 0.0000 + 21.250000 6.2864 0.0001 6.2864 0.0001 + 21.500000 7.2471 0.0000 7.2471 0.0000 + 21.750000 7.2481 0.0000 7.2481 0.0000 + 22.000000 5.9782 0.0001 5.9782 0.0001 + 22.250000 6.8523 0.0001 6.8523 0.0001 + 22.500000 6.8326 0.0001 6.8326 0.0001 + 22.750000 6.5175 0.0000 6.5175 0.0000 + 23.000000 6.4000 0.0000 6.4000 0.0000 + 23.250000 8.0028 0.0000 8.0028 0.0000 + 23.500000 8.1695 0.0000 8.1695 0.0000 + 23.750000 7.9851 0.0001 7.9851 0.0001 + 24.000000 6.8908 0.0001 6.8908 0.0001 + 24.250000 7.4686 0.0001 7.4686 0.0001 + 24.500000 7.0070 0.0001 7.0070 0.0001 + 24.750000 8.5092 0.0001 8.5092 0.0001 + 25.000000 8.1518 0.0000 8.1518 0.0000 + 25.250000 7.3926 0.0001 7.3926 0.0001 + 25.500000 7.9078 0.0001 7.9078 0.0001 + 25.750000 7.3901 0.0001 7.3901 0.0001 + 26.000000 7.5108 0.0000 7.5108 0.0000 + 26.250000 7.3993 0.0000 7.3993 0.0000 + 26.500000 9.0054 0.0000 9.0054 0.0000 + 26.750000 9.0212 0.0001 9.0212 0.0001 + 27.000000 9.2067 0.0000 9.2067 0.0000 + 27.250000 7.3974 0.0001 7.3974 0.0001 + 27.500000 8.4983 0.0000 8.4983 0.0000 + 27.750000 8.4074 0.0001 8.4074 0.0001 + 28.000000 9.4812 0.0000 9.4812 0.0000 + 28.250000 8.9480 0.0000 8.9480 0.0000 + 28.500000 8.8156 0.0001 8.8156 0.0001 + 28.750000 9.3383 0.0001 9.3383 0.0001 + 29.000000 8.6766 0.0001 8.6766 0.0001 + 29.250000 8.8167 0.0001 8.8167 0.0001 + 29.500000 8.8586 0.0000 8.8586 0.0000 + 29.750000 9.7681 0.0000 9.7681 0.0000 + 30.000000 10.1206 0.0000 10.1206 0.0000 + 30.250000 10.2048 0.0000 10.2048 0.0000 + 30.500000 8.8600 0.0000 8.8600 0.0000 + 30.750000 9.2746 0.0000 9.2746 0.0000 + 31.000000 9.5056 0.0001 9.5056 0.0001 + 31.250000 10.3959 0.0000 10.3959 0.0000 + 31.500000 10.0084 0.0001 10.0084 0.0001 + 31.750000 9.8521 0.0000 9.8521 0.0000 + 32.000000 10.3120 0.0001 10.3120 0.0001 + 32.250000 9.5696 0.0001 9.5696 0.0001 + 32.500000 10.2229 0.0001 10.2229 0.0001 + 32.750000 9.2246 0.0000 9.2246 0.0000 + 33.000000 11.0408 0.0000 11.0408 0.0000 + 33.250000 10.9355 0.0001 10.9355 0.0001 + 33.500000 11.0212 0.0001 11.0212 0.0001 + 33.750000 9.9950 0.0000 9.9950 0.0000 + 34.000000 10.8371 0.0000 10.8371 0.0000 + 34.250000 10.7630 0.0000 10.7630 0.0000 + 34.500000 11.3749 0.0000 11.3749 0.0000 + 34.750000 10.8268 0.0000 10.8268 0.0000 + 35.000000 10.9254 0.0001 10.9254 0.0001 + 35.250000 11.4695 0.0001 11.4695 0.0001 + 35.500000 10.3754 0.0001 10.3754 0.0001 + 35.750000 11.2141 0.0001 11.2141 0.0001 + 36.000000 10.9006 0.0001 10.9006 0.0001 + 36.250000 12.3187 0.0000 12.3187 0.0000 + 36.500000 12.0581 0.0001 12.0581 0.0001 + 36.750000 12.1095 0.0001 12.1095 0.0001 + 37.000000 10.9742 0.0000 10.9742 0.0000 + 37.250000 11.5190 0.0000 11.5190 0.0000 + 37.500000 11.6730 0.0001 11.6730 0.0001 + 37.750000 12.7361 0.0001 12.7361 0.0001 + 38.000000 12.1409 0.0001 12.1409 0.0001 + 38.250000 12.3599 0.0000 12.3599 0.0000 + 38.500000 12.3989 0.0001 12.3989 0.0001 + 38.750000 11.1104 0.0001 11.1104 0.0001 + 39.000000 11.8881 0.0001 11.8881 0.0001 + 39.250000 11.8041 0.0000 11.8041 0.0000 + 39.500000 13.5494 0.0000 13.5494 0.0000 + 39.750000 13.2306 0.0001 13.2306 0.0001 + 40.000000 13.4767 0.0001 13.4767 0.0001 + 40.250000 12.1017 0.0000 12.1017 0.0000 + 40.500000 12.7382 0.0000 12.7382 0.0000 + 40.750000 13.0408 0.0001 13.0408 0.0001 + 41.000000 13.6144 0.0001 13.6144 0.0001 + 41.250000 12.9117 0.0001 12.9117 0.0001 + 41.500000 12.9911 0.0000 12.9911 0.0000 + 41.750000 13.9208 0.0001 13.9208 0.0001 + 42.000000 12.6076 0.0001 12.6076 0.0001 + 42.250000 12.7982 0.0001 12.7982 0.0001 + 42.500000 12.8370 0.0000 12.8370 0.0000 + 42.750000 14.3876 0.0000 14.3876 0.0000 + 43.000000 14.4720 0.0001 14.4720 0.0001 + 43.250000 14.6719 0.0001 14.6719 0.0001 + 43.500000 12.8227 0.0000 12.8227 0.0000 + 43.750000 13.3502 0.0000 13.3502 0.0000 + 44.000000 13.8173 0.0001 13.8173 0.0001 + 44.250000 14.8745 0.0000 14.8745 0.0000 + 44.500000 13.9710 0.0000 13.9710 0.0000 + 44.750000 14.0178 0.0001 14.0178 0.0001 + 45.000000 14.5201 0.0001 14.5201 0.0001 + 45.250000 13.1381 0.0001 13.1381 0.0001 + 45.500000 14.5934 0.0001 14.5934 0.0001 + 45.750000 13.4843 0.0001 13.4843 0.0001 + 46.000000 15.4321 0.0000 15.4321 0.0000 + 46.250000 15.4231 0.0000 15.4231 0.0000 + 46.500000 15.6806 0.0001 15.6806 0.0001 + 46.750000 13.9386 0.0000 13.9386 0.0000 + 47.000000 14.5064 0.0000 14.5064 0.0000 + 47.250000 14.9508 0.0001 14.9508 0.0001 + 47.500000 15.5179 0.0000 15.5179 0.0000 + 47.750000 15.1034 0.0001 15.1034 0.0001 + 48.000000 14.9114 0.0001 14.9114 0.0001 + 48.250000 15.5412 0.0002 15.5412 0.0002 + 48.500000 14.3423 0.0001 14.3423 0.0001 + 48.750000 15.2094 0.0001 15.2094 0.0001 + 49.000000 15.1168 0.0001 15.1168 0.0001 + 49.250000 15.9575 0.0000 15.9575 0.0000 + 49.500000 16.2539 0.0001 16.2539 0.0001 + 49.750000 16.3489 0.0001 16.3489 0.0001 + 50.000000 15.0187 0.0000 15.0187 0.0000 + 50.250000 16.3272 0.0001 16.3272 0.0001 + 50.500000 16.0528 0.0001 16.0528 0.0001 + 50.750000 16.4196 0.0001 16.4196 0.0001 + 51.000000 16.8259 0.0001 16.8259 0.0001 + 51.250000 15.5587 0.0000 15.5587 0.0000 + 51.500000 16.3950 0.0001 16.3950 0.0001 + 51.750000 15.2996 0.0001 15.2996 0.0001 + 52.000000 16.0925 0.0001 16.0925 0.0001 + 52.250000 16.4335 0.0001 16.4335 0.0001 + 52.500000 17.1829 0.0000 17.1829 0.0000 + 52.750000 17.5384 0.0001 17.5384 0.0001 + 53.000000 17.2631 0.0001 17.2631 0.0001 + 53.250000 16.2614 0.0001 16.2614 0.0001 + 53.500000 17.0032 0.0000 17.0032 0.0000 + 53.750000 17.5027 0.0001 17.5027 0.0001 + 54.000000 17.0522 0.0001 17.0522 0.0001 + 54.250000 17.3532 0.0001 17.3532 0.0001 + 54.500000 16.6059 0.0000 16.6059 0.0000 + 54.750000 16.9281 0.0001 16.9281 0.0001 + 55.000000 15.7926 0.0001 15.7926 0.0001 + 55.250000 17.2110 0.0000 17.2110 0.0000 + 55.500000 17.5846 0.0001 17.5846 0.0001 + 55.750000 17.8666 0.0001 17.8666 0.0001 + 56.000000 18.2468 0.0001 18.2468 0.0001 + 56.250000 18.1218 0.0001 18.1218 0.0001 + 56.500000 16.9705 0.0001 16.9705 0.0001 + 56.750000 17.7506 0.0000 17.7506 0.0000 + 57.000000 18.1285 0.0001 18.1285 0.0001 + 57.250000 18.0247 0.0001 18.0247 0.0001 + 57.500000 18.0924 0.0001 18.0924 0.0001 + 57.750000 17.9847 0.0001 17.9847 0.0001 + 58.000000 17.8135 0.0001 17.8135 0.0001 + 58.250000 17.0656 0.0001 17.0656 0.0001 + 58.500000 17.6905 0.0001 17.6905 0.0001 + 58.750000 18.5188 0.0001 18.5188 0.0001 + 59.000000 18.9824 0.0000 18.9824 0.0000 + 59.250000 19.1426 0.0000 19.1426 0.0000 + 59.500000 19.0595 0.0001 19.0595 0.0001 + 59.750000 18.7700 0.0001 18.7700 0.0001 + 60.000000 19.5301 0.0000 19.5301 0.0000 + 60.250000 19.3457 0.0001 19.3457 0.0001 + 60.500000 19.0527 0.0000 19.0527 0.0000 + 60.750000 19.1799 0.0001 19.1799 0.0001 + 61.000000 18.9106 0.0000 18.9106 0.0000 + 61.250000 18.8817 0.0001 18.8817 0.0001 + 61.500000 18.0910 0.0001 18.0910 0.0001 + 61.750000 19.0315 0.0001 19.0315 0.0001 + 62.000000 19.4761 0.0001 19.4761 0.0001 + 62.250000 19.6156 0.0001 19.6156 0.0001 + 62.500000 20.5450 0.0000 20.5450 0.0000 + 62.750000 19.5918 0.0001 19.5918 0.0001 + 63.000000 19.4211 0.0001 19.4211 0.0001 + 63.250000 20.2402 0.0000 20.2402 0.0000 + 63.500000 20.5284 0.0001 20.5284 0.0001 + 63.750000 19.3983 0.0001 19.3983 0.0001 + 64.000000 20.0183 0.0001 20.0183 0.0001 + 64.250000 19.2567 0.0000 19.2567 0.0000 + 64.500000 19.9145 0.0002 19.9145 0.0002 + 64.750000 18.8479 0.0000 18.8479 0.0000 + 65.000000 20.1734 0.0001 20.1734 0.0001 + 65.250000 20.7230 0.0000 20.7230 0.0000 + 65.500000 20.9771 0.0000 20.9771 0.0000 + 65.750000 21.4568 0.0000 21.4568 0.0000 + 66.000000 20.5483 0.0001 20.5483 0.0001 + 66.250000 20.9015 0.0001 20.9015 0.0001 + 66.500000 21.1926 0.0000 21.1926 0.0000 + 66.750000 21.3126 0.0001 21.3126 0.0001 + 67.000000 20.2389 0.0001 20.2389 0.0001 + 67.250000 20.7179 0.0001 20.7179 0.0001 + 67.500000 20.4320 0.0000 20.4320 0.0000 + 67.750000 21.0638 0.0001 21.0638 0.0001 + 68.000000 19.9730 0.0001 19.9730 0.0001 + 68.250000 21.5699 0.0001 21.5699 0.0001 + 68.500000 21.6000 0.0000 21.6000 0.0000 + 68.750000 21.6405 0.0000 21.6405 0.0000 + 69.000000 22.3750 0.0000 22.3750 0.0000 + 69.250000 21.1910 0.0001 21.1910 0.0001 + 69.500000 21.6420 0.0001 21.6420 0.0001 + 69.750000 22.0399 0.0000 22.0399 0.0000 + 70.000000 22.1538 0.0001 22.1538 0.0001 + 70.250000 21.7350 0.0000 21.7350 0.0000 + 70.500000 22.1667 0.0001 22.1667 0.0001 + 70.750000 20.8745 0.0000 20.8745 0.0000 + 71.000000 22.1309 0.0001 22.1309 0.0001 + 71.250000 20.8508 0.0000 20.8508 0.0000 + 71.500000 22.0031 0.0001 22.0031 0.0001 + 71.750000 22.5268 0.0000 22.5268 0.0000 + 72.000000 22.4361 0.0000 22.4361 0.0000 + 72.250000 23.4168 0.0001 23.4168 0.0001 + 72.500000 22.6156 0.0001 22.6156 0.0001 + 72.750000 22.2523 0.0001 22.2523 0.0001 + 73.000000 23.4150 0.0000 23.4150 0.0000 + 73.250000 23.1197 0.0001 23.1197 0.0001 + 73.500000 22.6274 0.0001 22.6274 0.0001 + 73.750000 22.9903 0.0001 22.9903 0.0001 + 74.000000 22.1998 0.0000 22.1998 0.0000 + 74.250000 23.1016 0.0001 23.1016 0.0001 + 74.500000 22.2019 0.0001 22.2019 0.0001 + 74.750000 23.1618 0.0001 23.1618 0.0001 + 75.000000 23.5398 0.0001 23.5398 0.0001 + 75.250000 23.4311 0.0000 23.4311 0.0000 + 75.500000 24.1070 0.0001 24.1070 0.0001 + 75.750000 23.2174 0.0001 23.2174 0.0001 + 76.000000 23.3223 0.0001 23.3223 0.0001 + 76.250000 24.4679 0.0000 24.4679 0.0000 + 76.500000 24.1788 0.0001 24.1788 0.0001 + 76.750000 23.8679 0.0000 23.8679 0.0000 + 77.000000 24.4349 0.0001 24.4349 0.0001 + 77.250000 23.3146 0.0000 23.3146 0.0000 + 77.500000 24.2799 0.0001 24.2799 0.0001 + 77.750000 22.8923 0.0001 22.8923 0.0001 + 78.000000 23.9463 0.0001 23.9463 0.0001 + 78.250000 24.1507 0.0001 24.1507 0.0001 + 78.500000 24.9419 0.0000 24.9419 0.0000 + 78.750000 24.5084 0.0000 24.5084 0.0000 + 79.000000 24.4508 0.0001 24.4508 0.0001 + 79.250000 24.9320 0.0000 24.9320 0.0000 + 79.500000 25.6032 0.0001 25.6032 0.0001 + 79.750000 25.1812 0.0001 25.1812 0.0001 + 80.000000 24.3638 0.0001 24.3638 0.0001 + 80.250000 25.2763 0.0001 25.2763 0.0001 + 80.500000 24.1775 0.0001 24.1775 0.0001 + 80.750000 25.4439 0.0001 25.4439 0.0001 + 81.000000 24.0178 0.0001 24.0178 0.0001 + 81.250000 25.8796 0.0001 25.8796 0.0001 + 81.500000 25.1323 0.0001 25.1323 0.0001 + 81.750000 26.1321 0.0000 26.1321 0.0000 + 82.000000 25.3992 0.0000 25.3992 0.0000 + 82.250000 25.1701 0.0000 25.1701 0.0000 + 82.500000 25.7325 0.0000 25.7325 0.0000 + 82.750000 26.7783 0.0000 26.7783 0.0000 + 83.000000 26.0982 0.0001 26.0982 0.0001 + 83.250000 25.1358 0.0001 25.1358 0.0001 + 83.500000 26.1838 0.0001 26.1838 0.0001 + 83.750000 24.7608 0.0000 24.7608 0.0000 + 84.000000 26.6122 0.0001 26.6122 0.0001 + 84.250000 24.6686 0.0001 24.6686 0.0001 + 84.500000 27.0565 0.0001 27.0565 0.0001 + 84.750000 26.3199 0.0000 26.3199 0.0000 + 85.000000 26.9164 0.0000 26.9164 0.0000 + 85.250000 27.0967 0.0000 27.0967 0.0000 + 85.500000 26.3207 0.0001 26.3207 0.0001 + 85.750000 26.8933 0.0001 26.8933 0.0001 + 86.000000 27.9389 0.0000 27.9389 0.0000 + 86.250000 27.2855 0.0000 27.2855 0.0000 + 86.500000 26.5680 0.0001 26.5680 0.0001 + 86.750000 27.3561 0.0001 27.3561 0.0001 + 87.000000 25.8892 0.0001 25.8892 0.0001 + 87.250000 27.6517 0.0001 27.6517 0.0001 + 87.500000 26.0048 0.0001 26.0048 0.0001 + 87.750000 28.2374 0.0001 28.2374 0.0001 + 88.000000 27.7457 0.0000 27.7457 0.0000 + 88.250000 27.7768 0.0000 27.7768 0.0000 + 88.500000 28.1172 0.0001 28.1172 0.0001 + 88.750000 27.4677 0.0001 27.4677 0.0001 + 89.000000 28.3160 0.0000 28.3160 0.0000 + 89.250000 29.2626 0.0000 29.2626 0.0000 + 89.500000 28.9803 0.0001 28.9803 0.0001 + 89.750000 27.7864 0.0001 27.7864 0.0001 + 90.000000 28.4074 0.0001 28.4074 0.0001 + 90.250000 27.3048 0.0001 27.3048 0.0001 + 90.500000 28.6134 0.0001 28.6134 0.0001 + 90.750000 26.7885 0.0001 26.7885 0.0001 + 91.000000 28.6276 0.0001 28.6276 0.0001 + 91.250000 29.0343 0.0000 29.0343 0.0000 + 91.500000 28.9067 0.0000 28.9067 0.0000 + 91.750000 29.4537 0.0000 29.4537 0.0000 + 92.000000 29.0662 0.0001 29.0662 0.0001 + 92.250000 29.7005 0.0001 29.7005 0.0001 + 92.500000 29.6141 0.0001 29.6141 0.0001 + 92.750000 29.6393 0.0000 29.6393 0.0000 + 93.000000 29.4964 0.0001 29.4964 0.0001 + 93.250000 29.7888 0.0001 29.7888 0.0001 + 93.500000 28.0586 0.0001 28.0586 0.0001 + 93.750000 29.9872 0.0001 29.9872 0.0001 + 94.000000 28.1782 0.0001 28.1782 0.0001 + 94.250000 28.7693 0.0001 28.7693 0.0001 + 94.500000 29.3541 0.0000 29.3541 0.0000 + 94.750000 29.2034 0.0000 29.2034 0.0000 + 95.000000 29.6254 0.0001 29.6254 0.0001 + 95.250000 29.1481 0.0000 29.1481 0.0000 + 95.500000 29.7590 0.0000 29.7590 0.0000 + 95.750000 29.6971 0.0000 29.6971 0.0000 + 96.000000 29.8248 0.0001 29.8248 0.0001 + 96.250000 29.4804 0.0001 29.4804 0.0001 + 96.500000 30.1150 0.0001 30.1150 0.0001 + 96.750000 29.2877 0.0001 29.2877 0.0001 + 97.000000 30.9275 0.0001 30.9275 0.0001 + 97.250000 28.2932 0.0001 28.2932 0.0001 + 97.500000 31.3549 0.0001 31.3549 0.0001 + 97.750000 31.1175 0.0000 31.1175 0.0000 + 98.000000 30.7921 0.0001 30.7921 0.0001 + 98.250000 31.1990 0.0001 31.1990 0.0001 + 98.500000 30.6488 0.0001 30.6488 0.0001 + 98.750000 31.3462 0.0000 31.3462 0.0000 + 99.000000 31.4013 0.0000 31.4013 0.0000 + 99.250000 31.1480 0.0000 31.1480 0.0000 + 99.500000 31.2079 0.0000 31.2079 0.0000 + 99.750000 31.4616 0.0001 31.4616 0.0001 + 100.000000 31.1434 0.0001 31.1434 0.0001 + 100.250000 31.8777 0.0001 31.8777 0.0001 + 100.500000 29.9216 0.0001 29.9216 0.0001 + 100.750000 33.5430 0.0001 33.5430 0.0001 + 101.000000 33.1555 0.0000 33.1555 0.0000 + 101.250000 31.6932 0.0000 31.6932 0.0000 + 101.500000 32.5199 0.0001 32.5199 0.0001 + 101.750000 31.5930 0.0001 31.5930 0.0001 + 102.000000 32.2981 0.0000 32.2981 0.0000 + 102.250000 32.2886 0.0000 32.2886 0.0000 + 102.500000 32.4482 0.0001 32.4482 0.0001 + 102.750000 32.8988 0.0001 32.8988 0.0001 + 103.000000 32.6250 0.0001 32.6250 0.0001 + 103.250000 31.8492 0.0001 31.8492 0.0001 + 103.500000 33.2489 0.0001 33.2489 0.0001 + 103.750000 31.5151 0.0001 31.5151 0.0001 + 104.000000 35.1123 0.0001 35.1123 0.0001 + 104.250000 33.5786 0.0000 33.5786 0.0000 + 104.500000 33.3743 0.0000 33.3743 0.0000 + 104.750000 32.8565 0.0001 32.8565 0.0001 + 105.000000 33.3878 0.0000 33.3878 0.0000 + 105.250000 33.5407 0.0001 33.5407 0.0001 + 105.500000 33.5782 0.0001 33.5782 0.0001 + 105.750000 33.4424 0.0001 33.4424 0.0001 + 106.000000 33.5877 0.0000 33.5877 0.0000 + 106.250000 33.6673 0.0001 33.6673 0.0001 + 106.500000 33.4228 0.0001 33.4228 0.0001 + 106.750000 34.7414 0.0001 34.7414 0.0001 + 107.000000 33.3332 0.0001 33.3332 0.0001 + 107.250000 35.0870 0.0001 35.0870 0.0001 + 107.500000 33.5445 0.0001 33.5445 0.0001 + 107.750000 33.5552 0.0000 33.5552 0.0000 + 108.000000 33.3770 0.0000 33.3770 0.0000 + 108.250000 32.8967 0.0001 32.8967 0.0001 + 108.500000 33.6200 0.0001 33.6200 0.0001 + 108.750000 33.5640 0.0001 33.5640 0.0001 + 109.000000 33.5274 0.0000 33.5274 0.0000 + 109.250000 33.8522 0.0000 33.8522 0.0000 + 109.500000 33.6961 0.0001 33.6961 0.0001 + 109.750000 33.5290 0.0000 33.5290 0.0000 + 110.000000 34.5353 0.0001 34.5353 0.0001 + 110.250000 33.5084 0.0001 33.5084 0.0001 + 110.500000 37.9057 0.0001 37.9057 0.0001 + 110.750000 35.4568 0.0001 35.4568 0.0001 + 111.000000 35.2015 0.0001 35.2015 0.0001 + 111.250000 34.8816 0.0001 34.8816 0.0001 + 111.500000 35.0138 0.0001 35.0138 0.0001 + 111.750000 35.2748 0.0001 35.2748 0.0001 + 112.000000 35.1521 0.0000 35.1521 0.0000 + 112.250000 35.0458 0.0001 35.0458 0.0001 + 112.500000 35.1097 0.0001 35.1097 0.0001 + 112.750000 35.2703 0.0000 35.2703 0.0000 + 113.000000 35.2164 0.0000 35.2164 0.0000 + 113.250000 35.6830 0.0000 35.6830 0.0000 + 113.500000 35.1352 0.0001 35.1352 0.0001 + 113.750000 37.9694 0.0001 37.9694 0.0001 + 114.000000 36.1329 0.0000 36.1329 0.0000 + 114.250000 36.0489 0.0001 36.0489 0.0001 + 114.500000 35.7678 0.0001 35.7678 0.0001 + 114.750000 35.9607 0.0000 35.9607 0.0000 + 115.000000 36.8600 0.0001 36.8600 0.0001 + 115.250000 36.0576 0.0001 36.0576 0.0001 + 115.500000 36.3707 0.0001 36.3707 0.0001 + 115.750000 36.7418 0.0000 36.7418 0.0000 + 116.000000 36.1698 0.0000 36.1698 0.0000 + 116.250000 35.9551 0.0000 35.9551 0.0000 + 116.500000 36.8455 0.0000 36.8455 0.0000 + 116.750000 36.7463 0.0001 36.7463 0.0001 + 117.000000 39.4013 0.0001 39.4013 0.0001 + 117.250000 37.0099 0.0001 37.0099 0.0001 + 117.500000 37.0492 0.0001 37.0492 0.0001 + 117.750000 36.0642 0.0000 36.0642 0.0000 + 118.000000 36.7462 0.0000 36.7462 0.0000 + 118.250000 37.6375 0.0001 37.6375 0.0001 + 118.500000 37.0123 0.0001 37.0123 0.0001 + 118.750000 37.6777 0.0001 37.6777 0.0001 + 119.000000 37.6633 0.0001 37.6633 0.0001 + 119.250000 37.0775 0.0000 37.0775 0.0000 + 119.500000 37.7632 0.0000 37.7632 0.0000 + 119.750000 37.8503 0.0001 37.8503 0.0001 + 120.000000 37.7380 0.0001 37.7380 0.0001 + 120.250000 40.6057 0.0001 40.6057 0.0001 + 120.500000 37.9875 0.0001 37.9875 0.0001 + 120.750000 38.2308 0.0001 38.2308 0.0001 + 121.000000 37.0110 0.0000 37.0110 0.0000 + 121.250000 38.1251 0.0001 38.1251 0.0001 + 121.500000 38.9580 0.0000 38.9580 0.0000 + 121.750000 37.4896 0.0001 37.4896 0.0001 + 122.000000 38.1362 0.0001 38.1362 0.0001 + 122.250000 38.2823 0.0000 38.2823 0.0000 + 122.500000 38.0283 0.0000 38.0283 0.0000 + 122.750000 38.2731 0.0000 38.2731 0.0000 + 123.000000 38.5351 0.0000 38.5351 0.0000 + 123.250000 38.6889 0.0001 38.6889 0.0001 + 123.500000 41.0177 0.0001 41.0177 0.0001 + 123.750000 39.0327 0.0001 39.0327 0.0001 + 124.000000 39.2150 0.0001 39.2150 0.0001 + 124.250000 38.3662 0.0001 38.3662 0.0001 + 124.500000 39.3881 0.0001 39.3881 0.0001 + 124.750000 39.7801 0.0000 39.7801 0.0000 + 125.000000 38.9521 0.0000 38.9521 0.0000 + 125.250000 39.2335 0.0000 39.2335 0.0000 + 125.500000 39.4236 0.0001 39.4236 0.0001 + 125.750000 39.0332 0.0001 39.0332 0.0001 + 126.000000 39.0309 0.0000 39.0309 0.0000 + 126.250000 40.0990 0.0000 40.0990 0.0000 + 126.500000 39.5974 0.0001 39.5974 0.0001 + 126.750000 41.4831 0.0001 41.4831 0.0001 + 127.000000 39.5779 0.0001 39.5779 0.0001 + 127.250000 39.9957 0.0000 39.9957 0.0000 + 127.500000 39.1887 0.0001 39.1887 0.0001 + 127.750000 39.7603 0.0000 39.7603 0.0000 + 128.000000 40.9212 0.0001 40.9212 0.0001 + 128.250000 39.6202 0.0000 39.6202 0.0000 + 128.500000 40.1471 0.0000 40.1471 0.0000 + 128.750000 40.2331 0.0001 40.2331 0.0001 + 129.000000 40.0902 0.0001 40.0902 0.0001 + 129.250000 39.6322 0.0000 39.6322 0.0000 + 129.500000 41.0105 0.0000 41.0105 0.0000 + 129.750000 40.2607 0.0001 40.2607 0.0001 + 130.000000 41.9895 0.0001 41.9895 0.0001 + 130.250000 40.9519 0.0001 40.9519 0.0001 + 130.500000 40.8069 0.0001 40.8069 0.0001 + 130.750000 39.7650 0.0001 39.7650 0.0001 + 131.000000 40.2980 0.0001 40.2980 0.0001 + 131.250000 41.9747 0.0001 41.9747 0.0001 + 131.500000 40.3756 0.0000 40.3756 0.0000 + 131.750000 41.2743 0.0001 41.2743 0.0001 + 132.000000 40.8975 0.0001 40.8975 0.0001 + 132.250000 40.9555 0.0001 40.9555 0.0001 + 132.500000 40.6201 0.0000 40.6201 0.0000 + 132.750000 41.5831 0.0001 41.5831 0.0001 + 133.000000 41.1452 0.0000 41.1452 0.0000 + 133.250000 41.9675 0.0001 41.9675 0.0001 + 133.500000 41.8360 0.0001 41.8360 0.0001 + 133.750000 41.9216 0.0000 41.9216 0.0000 + 134.000000 41.8315 0.0001 41.8315 0.0001 + 134.250000 41.3247 0.0001 41.3247 0.0001 + 134.500000 41.9998 0.0001 41.9998 0.0001 + 134.750000 41.0553 0.0001 41.0553 0.0001 + 135.000000 41.9978 0.0001 41.9978 0.0001 + 135.250000 41.9695 0.0000 41.9695 0.0000 + 135.500000 41.9529 0.0001 41.9529 0.0001 + 135.750000 41.8093 0.0000 41.8093 0.0000 + 136.000000 41.9968 0.0001 41.9968 0.0001 + 136.250000 41.9985 0.0001 41.9985 0.0001 diff --git a/regtest/mapping/rt39/colvarc.reference b/regtest/mapping/rt39/colvarc.reference new file mode 100644 index 000000000..4dd88a3cb --- /dev/null +++ b/regtest/mapping/rt39/colvarc.reference @@ -0,0 +1,56 @@ +#! FIELDS time p3b.sss p3b.zzz + 0.000000 1.9434 0.0001 + 2.500000 1.0513 0.0000 + 5.000000 1.3261 0.0001 + 7.500000 3.0248 0.0001 + 10.000000 3.1900 0.0001 + 12.500000 3.9086 0.0001 + 15.000000 5.5554 0.0001 + 17.500000 5.7907 0.0000 + 20.000000 6.8811 0.0000 + 22.500000 6.8326 0.0001 + 25.000000 8.1518 0.0000 + 27.500000 8.4983 0.0000 + 30.000000 10.1206 0.0000 + 32.500000 10.2229 0.0001 + 35.000000 10.9254 0.0001 + 37.500000 11.6730 0.0001 + 40.000000 13.4767 0.0001 + 42.500000 12.8370 0.0000 + 45.000000 14.5201 0.0001 + 47.500000 15.5179 0.0000 + 50.000000 15.0187 0.0000 + 52.500000 17.1829 0.0000 + 55.000000 15.7926 0.0001 + 57.500000 18.0924 0.0001 + 60.000000 19.5301 0.0000 + 62.500000 20.5450 0.0000 + 65.000000 20.1734 0.0001 + 67.500000 20.4320 0.0000 + 70.000000 22.1538 0.0001 + 72.500000 22.6156 0.0001 + 75.000000 23.5398 0.0001 + 77.500000 24.2799 0.0001 + 80.000000 24.3638 0.0001 + 82.500000 25.7325 0.0000 + 85.000000 26.9164 0.0000 + 87.500000 26.0048 0.0001 + 90.000000 28.4074 0.0001 + 92.500000 29.6141 0.0001 + 95.000000 29.6254 0.0001 + 97.500000 31.3549 0.0001 + 100.000000 31.1434 0.0001 + 102.500000 32.4482 0.0001 + 105.000000 33.3878 0.0000 + 107.500000 33.5445 0.0001 + 110.000000 34.5353 0.0001 + 112.500000 35.1097 0.0001 + 115.000000 36.8600 0.0001 + 117.500000 37.0492 0.0001 + 120.000000 37.7380 0.0001 + 122.500000 38.0283 0.0000 + 125.000000 38.9521 0.0000 + 127.500000 39.1887 0.0001 + 130.000000 41.9895 0.0001 + 132.500000 40.6201 0.0000 + 135.000000 41.9978 0.0001 diff --git a/regtest/mapping/rt39/plumed.dat b/regtest/mapping/rt39/plumed.dat index c16953f0a..96e8933c6 100644 --- a/regtest/mapping/rt39/plumed.dat +++ b/regtest/mapping/rt39/plumed.dat @@ -1,4 +1,11 @@ +virtual: CENTER ATOMS=1 p2: PATH REFERENCE=all.pdb LAMBDA=69087 +p2b: PATH REFERENCE=all1.pdb LAMBDA=69087 p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 PRINT ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f DUMPDERIVATIVES ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f +PRINT ARG=p2.spath,p2.zpath,p2b.spath,p2b.zpath FILE=colvarb FMT=%8.4f + +# dummy action to activate the virtual atom every ten frames, as a check +p3b: PATHMSD REFERENCE=all1.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 +PRINT ARG=p3b.sss,p3b.zzz FILE=colvarc STRIDE=500 FMT=%8.4f -- GitLab