| Module |
mapping |
| Description |
Usage |
| Path collective variables with a more flexible framework for the distance metric being used. |
  |
Details and examples
Path collective variables with a more flexible framework for the distance metric being used.
The Path Collective Variables developed by Branduardi and that are described in the first paper that is cited below alow one
to compute the progress along a high-dimensional path and the distance from the high-dimensional
path. The progress along the path (s) is computed using:
while the distance from the path (z) is measured using:
In these expressions high-dimensional frames () are used to describe the path in the high-dimensional
space. The two expressions above are then functions of the distances from each of the high-dimensional frames .
Within PLUMED there are multiple ways to define the distance from a high-dimensional configuration. You could calculate
the RMSD distance or you could calculate the amount by which a set of collective variables change. As such this shortcut
of the path CV allows one to compute the distances from the paths in a variety of different ways. This is as opposed to
the alternative implementation of path (PATHMSD) which is a bit faster but which only allows one to use the RMSD distance.
Examples
In the example below the path is defined using RMSD distance from frames.
p1The PATH action with label p1 calculates the following quantities:| Quantity | Type | Description |
| p1_zpath | scalar | the distance from the path calculated |
| p1_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut. More details REFERENCEa pdb file containing the set of reference configurations= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which distances are calculated=OPTIMAL LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087
# p1: PATH REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL LAMBDA=69087
The PATH action with label p1 calculates the following quantities:| Quantity | Description |
| p1.spath | the position along the path calculated |
| p1.zpath | the distance from the path calculated |
p1_dataThe RMSD action with label p1_data calculates the following quantities:| Quantity | Type | Description |
| p1_data | vector | a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input |
: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED This should be setted if you want MSD instead of RMSD REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which RMSD alignment is performed=OPTIMAL
p1_mindistThe LOWEST action with label p1_mindist calculates the following quantities:| Quantity | Type | Description |
| p1_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p1_data
p1_weightsThe CUSTOM action with label p1_weights calculates the following quantities:| Quantity | Type | Description |
| p1_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_data,p1_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*69087) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_denomThe SUM action with label p1_denom calculates the following quantities:| Quantity | Type | Description |
| p1_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zThe CUSTOM action with label p1_z calculates the following quantities:| Quantity | Type | Description |
| p1_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_denom,p1_mindist FUNCthe function you wish to evaluate=y-log(x)/69087 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zpathThe COMBINE action with label p1_zpath calculates the following quantities:| Quantity | Type | Description |
| p1_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_indThe CONSTANT action with label p1_ind calculates the following quantities:| Quantity | Type | Description |
| p1_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42
p1_s_prodThe CUSTOM action with label p1_s_prod calculates the following quantities:| Quantity | Type | Description |
| p1_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_weights,p1_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_numerThe SUM action with label p1_numer calculates the following quantities:| Quantity | Type | Description |
| p1_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_sThe CUSTOM action with label p1_s calculates the following quantities:| Quantity | Type | Description |
| p1_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_numer,p1_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_spathThe COMBINE action with label p1_spath calculates the following quantities:| Quantity | Type | Description |
| p1_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p1.spath,p1.zpath STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar
In the example below the path is defined using the values of two torsional angles (t1 and t2). You can specify these arguments in the PLUMED input
as illustrated below:
t1The TORSION action with label t1 calculates the following quantities:| Quantity | Type | Description |
| t1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
t2The TORSION action with label t2 calculates the following quantities:| Quantity | Type | Description |
| t2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
ppThe PATH action with label pp calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | the distance from the path calculated |
| pp_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details ARGthe list of arguments you would like to use in your definition of the path=t1,t2 REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
The PATH action with label pp calculates the following quantities:| Quantity | Description |
| pp.spath | the position along the path calculated |
| pp.zpath | the distance from the path calculated |
pp: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details ARGthe list of arguments you would like to use in your definition of the path=t1,t2 REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0 TYPE the manner in which distances are calculated=OPTIMAL-FAST
# pp: PATH ARG=t1,t2 REFERENCE=regtest/mapping/rt-tpath/epath.pdb LAMBDA=1.0
pp_ref_t1The CONSTANT action with label pp_ref_t1 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t1 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t1
pp_ref_t2The CONSTANT action with label pp_ref_t2 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t2 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t2
pp_dataThe MATRIX_PRODUCT_DIAGONAL action with label pp_data calculates the following quantities:| Quantity | Type | Description |
| pp_data | vector | a vector containing the diagonal elements of the matrix that obtaned by multiplying the two input matrices together |
: EUCLIDEAN_DISTANCECalculate the euclidean distance between two vectors of arguments More details SQUARED The squared distance should be calculated ARG2The point that we are calculating the distance to=t1,t2 ARG1The poin that we are calculating the distance from=pp_ref_t1,pp_ref_t2
pp_mindistThe LOWEST action with label pp_mindist calculates the following quantities:| Quantity | Type | Description |
| pp_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=pp_data
pp_weightsThe CUSTOM action with label pp_weights calculates the following quantities:| Quantity | Type | Description |
| pp_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_data,pp_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*1.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_denomThe SUM action with label pp_denom calculates the following quantities:| Quantity | Type | Description |
| pp_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zThe CUSTOM action with label pp_z calculates the following quantities:| Quantity | Type | Description |
| pp_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_denom,pp_mindist FUNCthe function you wish to evaluate=y-log(x)/1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zpathThe COMBINE action with label pp_zpath calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_indThe CONSTANT action with label pp_ind calculates the following quantities:| Quantity | Type | Description |
| pp_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60
pp_s_prodThe CUSTOM action with label pp_s_prod calculates the following quantities:| Quantity | Type | Description |
| pp_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_weights,pp_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_numerThe SUM action with label pp_numer calculates the following quantities:| Quantity | Type | Description |
| pp_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_sThe CUSTOM action with label pp_s calculates the following quantities:| Quantity | Type | Description |
| pp_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_numer,pp_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_spathThe COMBINE action with label pp_spath calculates the following quantities:| Quantity | Type | Description |
| pp_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=pp.* FILEthe name of the file on which to output these quantities=colvar
However, this is not strictly necessary as PLUMED can also get the names of the arguments from the input pdb file directly as illustrated in the following
input.
t1The TORSION action with label t1 calculates the following quantities:| Quantity | Type | Description |
| t1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
t2The TORSION action with label t2 calculates the following quantities:| Quantity | Type | Description |
| t2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
ppThe PATH action with label pp calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | the distance from the path calculated |
| pp_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
The PATH action with label pp calculates the following quantities:| Quantity | Description |
| pp.spath | the position along the path calculated |
| pp.zpath | the distance from the path calculated |
pp: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0 TYPE the manner in which distances are calculated=OPTIMAL-FAST
# pp: PATH REFERENCE=regtest/mapping/rt-tpath/epath.pdb LAMBDA=1.0
pp_ref_t1The CONSTANT action with label pp_ref_t1 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t1 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t1
pp_ref_t2The CONSTANT action with label pp_ref_t2 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t2 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t2
pp_dataThe MATRIX_PRODUCT_DIAGONAL action with label pp_data calculates the following quantities:| Quantity | Type | Description |
| pp_data | vector | a vector containing the diagonal elements of the matrix that obtaned by multiplying the two input matrices together |
: EUCLIDEAN_DISTANCECalculate the euclidean distance between two vectors of arguments More details SQUARED The squared distance should be calculated ARG2The point that we are calculating the distance to=t1,t2 ARG1The poin that we are calculating the distance from=pp_ref_t1,pp_ref_t2
pp_mindistThe LOWEST action with label pp_mindist calculates the following quantities:| Quantity | Type | Description |
| pp_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=pp_data
pp_weightsThe CUSTOM action with label pp_weights calculates the following quantities:| Quantity | Type | Description |
| pp_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_data,pp_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*1.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_denomThe SUM action with label pp_denom calculates the following quantities:| Quantity | Type | Description |
| pp_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zThe CUSTOM action with label pp_z calculates the following quantities:| Quantity | Type | Description |
| pp_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_denom,pp_mindist FUNCthe function you wish to evaluate=y-log(x)/1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zpathThe COMBINE action with label pp_zpath calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_indThe CONSTANT action with label pp_ind calculates the following quantities:| Quantity | Type | Description |
| pp_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60
pp_s_prodThe CUSTOM action with label pp_s_prod calculates the following quantities:| Quantity | Type | Description |
| pp_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_weights,pp_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_numerThe SUM action with label pp_numer calculates the following quantities:| Quantity | Type | Description |
| pp_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_sThe CUSTOM action with label pp_s calculates the following quantities:| Quantity | Type | Description |
| pp_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_numer,pp_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_spathThe COMBINE action with label pp_spath calculates the following quantities:| Quantity | Type | Description |
| pp_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=pp.* FILEthe name of the file on which to output these quantities=colvar
If you look at the pdb file for the input above you can see that the remarks tell PLUMED the labels that are being used to define the position in the
high dimensional space and the values that these arguments have at each point on the path.
Controlling what is calculated
If you only want to calculate the coordinate you can use the NOZPATH flag as shown below:
p1The PATH action with label p1 calculates the following quantities:| Quantity | Type | Description |
| p1_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut. More details REFERENCEa pdb file containing the set of reference configurations= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which distances are calculated=OPTIMAL NOZPATH do not calculate the zpath CV LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087
# p1: PATH REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL NOZPATH LAMBDA=69087
The PATH action with label p1 calculates the following quantities:| Quantity | Description |
| p1.spath | the position along the path calculated |
| p1.zpath | the distance from the path calculated |
p1_dataThe RMSD action with label p1_data calculates the following quantities:| Quantity | Type | Description |
| p1_data | vector | a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input |
: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED This should be setted if you want MSD instead of RMSD REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which RMSD alignment is performed=OPTIMAL
p1_mindistThe LOWEST action with label p1_mindist calculates the following quantities:| Quantity | Type | Description |
| p1_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p1_data
p1_weightsThe CUSTOM action with label p1_weights calculates the following quantities:| Quantity | Type | Description |
| p1_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_data,p1_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*69087) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_denomThe SUM action with label p1_denom calculates the following quantities:| Quantity | Type | Description |
| p1_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_indThe CONSTANT action with label p1_ind calculates the following quantities:| Quantity | Type | Description |
| p1_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42
p1_s_prodThe CUSTOM action with label p1_s_prod calculates the following quantities:| Quantity | Type | Description |
| p1_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_weights,p1_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_numerThe SUM action with label p1_numer calculates the following quantities:| Quantity | Type | Description |
| p1_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_sThe CUSTOM action with label p1_s calculates the following quantities:| Quantity | Type | Description |
| p1_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_numer,p1_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_spathThe COMBINE action with label p1_spath calculates the following quantities:| Quantity | Type | Description |
| p1_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p1.spath STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar
Similarly, if you only want to calculate the coordinate you use the NOSPATH flag as shown below
p1The PATH action with label p1 calculates the following quantities:| Quantity | Type | Description |
| p1_zpath | scalar | the distance from the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut. More details REFERENCEa pdb file containing the set of reference configurations= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which distances are calculated=OPTIMAL NOSPATH do not calculate the spath CV LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087
# p1: PATH REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL NOSPATH LAMBDA=69087
The PATH action with label p1 calculates the following quantities:| Quantity | Description |
| p1.spath | the position along the path calculated |
| p1.zpath | the distance from the path calculated |
p1_dataThe RMSD action with label p1_data calculates the following quantities:| Quantity | Type | Description |
| p1_data | vector | a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input |
: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED This should be setted if you want MSD instead of RMSD REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which RMSD alignment is performed=OPTIMAL
p1_mindistThe LOWEST action with label p1_mindist calculates the following quantities:| Quantity | Type | Description |
| p1_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p1_data
p1_weightsThe CUSTOM action with label p1_weights calculates the following quantities:| Quantity | Type | Description |
| p1_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_data,p1_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*69087) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_denomThe SUM action with label p1_denom calculates the following quantities:| Quantity | Type | Description |
| p1_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zThe CUSTOM action with label p1_z calculates the following quantities:| Quantity | Type | Description |
| p1_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_denom,p1_mindist FUNCthe function you wish to evaluate=y-log(x)/69087 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zpathThe COMBINE action with label p1_zpath calculates the following quantities:| Quantity | Type | Description |
| p1_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_indThe CONSTANT action with label p1_ind calculates the following quantities:| Quantity | Type | Description |
| p1_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p1.zpath STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar
You can also tell PLUMED to calculate the distance along and distance from the path using the formulas that are given in the documentation for the
GPATH shortcut as shown below.
p1The PATH action with label p1 calculates the following quantities:| Quantity | Type | Description |
| p1_gspath | scalar | the position along the path calculated using the geometric formula |
| p1_gzpath | scalar | the distance from the path calculated using the geometric formula |
| p1_zpath | scalar | the distance from the path calculated |
| p1_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut. More details REFERENCEa pdb file containing the set of reference configurations= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which distances are calculated=OPTIMAL GPATH calculate the geometric path LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087
# p1: PATH REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL GPATH LAMBDA=69087
The PATH action with label p1 calculates the following quantities:| Quantity | Description |
| p1.gspath | the position along the path calculated using the geometric formula |
| p1.gzpath | the distance from the path calculated using the geometric formula |
| p1.spath | the position along the path calculated |
| p1.zpath | the distance from the path calculated |
p1_gpathThe GEOMETRIC_PATH action with label p1_gpath calculates the following quantities:| Quantity | Type | Description |
| p1_gpath.s | scalar | the position on the path |
| p1_gpath.z | scalar | the distance from the path |
: GPATHDistance along and from a path calculated using geometric formulas More details REFERENCEa pdb file containing the set of reference configurations= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
p1_gspathThe COMBINE action with label p1_gspath calculates the following quantities:| Quantity | Type | Description |
| p1_gspath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_gpath.s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_gzpathThe COMBINE action with label p1_gzpath calculates the following quantities:| Quantity | Type | Description |
| p1_gzpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_gpath.z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_dataThe RMSD action with label p1_data calculates the following quantities:| Quantity | Type | Description |
| p1_data | vector | a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input |
: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED This should be setted if you want MSD instead of RMSD REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV= ATOM 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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
TYPE the manner in which RMSD alignment is performed=OPTIMAL
p1_mindistThe LOWEST action with label p1_mindist calculates the following quantities:| Quantity | Type | Description |
| p1_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p1_data
p1_weightsThe CUSTOM action with label p1_weights calculates the following quantities:| Quantity | Type | Description |
| p1_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_data,p1_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*69087) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_denomThe SUM action with label p1_denom calculates the following quantities:| Quantity | Type | Description |
| p1_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zThe CUSTOM action with label p1_z calculates the following quantities:| Quantity | Type | Description |
| p1_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_denom,p1_mindist FUNCthe function you wish to evaluate=y-log(x)/69087 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_zpathThe COMBINE action with label p1_zpath calculates the following quantities:| Quantity | Type | Description |
| p1_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_indThe CONSTANT action with label p1_ind calculates the following quantities:| Quantity | Type | Description |
| p1_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42
p1_s_prodThe CUSTOM action with label p1_s_prod calculates the following quantities:| Quantity | Type | Description |
| p1_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_weights,p1_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_numerThe SUM action with label p1_numer calculates the following quantities:| Quantity | Type | Description |
| p1_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p1_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_sThe CUSTOM action with label p1_s calculates the following quantities:| Quantity | Type | Description |
| p1_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p1_numer,p1_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p1_spathThe COMBINE action with label p1_spath calculates the following quantities:| Quantity | Type | Description |
| p1_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p1_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p1.spath,p1.zpath,p1.gspath,p1.gzpath STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar
The PATH command in this input calculates four quantities:
- p1.spath - the s coordinate evaluated using the expression above
- p1.zpath - the z coordinate evluated using the expression above
- p1.gspath - the s coordinate evaluated using the expression in the documentation for GPATH
- p1.gzpath - the z coordinate evaluated using the expression in the documentation for GPATH
Paths using normalized Euclidean distances
If you are defining the positions of the frames in the path using arguments you may wish to calculate the distances between the instantaneous values of the
arguments and the values of these arguments on the path using the NORMALIZED_EUCLIDEAN_DISTANCE rather than the
EUCLIDEAN_DISTANCE. In other words, instead of calculating the distance between the vectors coordinates of coordinates and using:
where the sum runs over the number of arguments, you can calculate this distance as:
where the are a set of coefficients that are specified using the COEFFICIENTS keyword as shown below.
t1The TORSION action with label t1 calculates the following quantities:| Quantity | Type | Description |
| t1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
t2The TORSION action with label t2 calculates the following quantities:| Quantity | Type | Description |
| t2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
ppThe PATH action with label pp calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | the distance from the path calculated |
| pp_spath | scalar | the position along the path calculated |
: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details ...
ARGthe list of arguments you would like to use in your definition of the path=t1,t2 COEFFICIENTSthe coefficients of the displacements along each argument that should be used when calculating the euclidean distance=0.2,0.3
REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
...
The PATH action with label pp calculates the following quantities:| Quantity | Description |
| pp.spath | the position along the path calculated |
| pp.zpath | the distance from the path calculated |
pp: PATHPath collective variables with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details ...
ARGthe list of arguments you would like to use in your definition of the path=t1,t2 COEFFICIENTSthe coefficients of the displacements along each argument that should be used when calculating the euclidean distance=0.2,0.3
REFERENCEa pdb file containing the set of reference configurations= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
TYPE the manner in which distances are calculated=OPTIMAL-FAST
...
# pp: PATH ...
pp_ref_t1The CONSTANT action with label pp_ref_t1 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t1 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t1
pp_ref_t2The CONSTANT action with label pp_ref_t2 calculates the following quantities:| Quantity | Type | Description |
| pp_ref_t2 | vector | the constant value that was read from the plumed input |
: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure= REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44 t2=1.27 X=21
END
REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947 X=22
END
REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23 t2=-1.21 X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
ARGread this single argument from the input rather than the atomic structure=t2
pp_coeffThe CONSTANT action with label pp_coeff calculates the following quantities:| Quantity | Type | Description |
| pp_coeff | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0.2,0.3
pp_coeff2The CUSTOM action with label pp_coeff2 calculates the following quantities:| Quantity | Type | Description |
| pp_coeff2 | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_coeff FUNCthe function you wish to evaluate=x*x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_dataThe MATRIX_PRODUCT_DIAGONAL action with label pp_data calculates the following quantities:| Quantity | Type | Description |
| pp_data | vector | a vector containing the diagonal elements of the matrix that obtaned by multiplying the two input matrices together |
: NORMALIZED_EUCLIDEAN_DISTANCECalculate the normalised euclidean distance between two points in CV space More details SQUARED The squared distance should be calculated METRICThe inverse covariance matrix that should be used when calculating the distance=pp_coeff2 ARG2The point that we are calculating the distance to=t1,t2 ARG1The poin that we are calculating the distance from=pp_ref_t1,pp_ref_t2
pp_mindistThe LOWEST action with label pp_mindist calculates the following quantities:| Quantity | Type | Description |
| pp_mindist | scalar | the highest of the input values |
: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=pp_data
pp_weightsThe CUSTOM action with label pp_weights calculates the following quantities:| Quantity | Type | Description |
| pp_weights | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_data,pp_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*1.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_denomThe SUM action with label pp_denom calculates the following quantities:| Quantity | Type | Description |
| pp_denom | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zThe CUSTOM action with label pp_z calculates the following quantities:| Quantity | Type | Description |
| pp_z | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_denom,pp_mindist FUNCthe function you wish to evaluate=y-log(x)/1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zpathThe COMBINE action with label pp_zpath calculates the following quantities:| Quantity | Type | Description |
| pp_zpath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_indThe CONSTANT action with label pp_ind calculates the following quantities:| Quantity | Type | Description |
| pp_ind | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60
pp_s_prodThe CUSTOM action with label pp_s_prod calculates the following quantities:| Quantity | Type | Description |
| pp_s_prod | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_weights,pp_ind FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_numerThe SUM action with label pp_numer calculates the following quantities:| Quantity | Type | Description |
| pp_numer | scalar | the SUM of the elements in the input value |
: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_s_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_sThe CUSTOM action with label pp_s calculates the following quantities:| Quantity | Type | Description |
| pp_s | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_numer,pp_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_spathThe COMBINE action with label pp_spath calculates the following quantities:| Quantity | Type | Description |
| pp_spath | scalar | a linear combination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_s PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=pp.* FILEthe name of the file on which to output these quantities=colvar
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword |
Type |
Description |
| ARG |
scalar |
the list of arguments you would like to use in your definition of the path |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.
| Name |
Type |
Keyword |
Description |
| gspath |
scalar |
GPATH |
the position along the path calculated using the geometric formula |
| gzpath |
scalar |
GPATH |
the distance from the path calculated using the geometric formula |
| spath |
scalar |
default |
the position along the path calculated |
| zpath |
scalar |
default |
the distance from the path calculated |
Full list of keywords
The following table describes the keywords and options that can be used with this action
| Keyword |
Type |
Default |
Description |
| ARG |
input |
none |
the list of arguments you would like to use in your definition of the path |
| REFERENCE |
compulsory |
none |
a pdb file containing the set of reference configurations |
| TYPE |
compulsory |
OPTIMAL-FAST |
the manner in which distances are calculated |
| LAMBDA |
compulsory |
none |
the lambda parameter is needed for smoothing, is in the units of plumed |
| NOZPATH |
optional |
false |
do not calculate the zpath CV |
| COEFFICIENTS |
optional |
not used |
the coefficients of the displacements along each argument that should be used when calculating the euclidean distance |
| NOSPATH |
optional |
false |
do not calculate the spath CV |
| GPATH |
optional |
false |
calculate the geometric path |
References
More information about how this action can be used is available in the following articles:
