Action: AVERAGE_PATH_DISPLACEMENT
| Module | mapping |
|---|---|
| Description | Usage |
| Accumulate the distances between the reference frames in the paths and the configurations visited |   |
| output value | type |
| matrix containing the average displacement between the trajectory and each of the landmarks that makes up the path | matrix |
Details and examples
Accumulate the distances between the reference frames in the paths and the configurations visited
This action is used in the shortcut for ADAPTIVE_PATH as it is helps us to adapt and refine the defintition of a path CV based on the sampling that is observed in the trajectory.
By way of reminder path CVs were introduced by Branduardi et al. in the first paper cited in the bibliography below. In PLUMED this method is implemented in PATH and works by definition a position along the path as:
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 .
When a simulator uses this method of path CVs the assumption is that when the system undergoes the transition from state A to state B it passes through a narrow (non-linear) tube that is centered on the coordinate that is defiend above in terms the various milestones that are used to define the path. In other words, when the system transitions from A to be B it does not pass along the coordinate. If, however, we average the vector connecting each position the system passes through to the nearest point on the path that underpins the definition of the we should get zero as the coordinate is centered on the path connecting the two states.
With that theory in mind this action can be used to collect the average displacement between the points that trajectories are passing through and the path. This action can thus be used to update the definitions of the milestones that are used in the definition of a PATH or GPATH coordinate so that the PATH more clearly passes through the center of the path that the system has traversed along in passing from state A to state B. These path displacements are accumulated as follows. You first determine the vectors, and that connect the instaneous position to the closest and second closest milestones on the current path. You can then compute the following:
where is the vector connecting the closest and second closest milestone on your path. Displacements for these two milestones are then computed as:
These displacement vectors for the two closest nodes are computed on every accumulate step and are then averaged with the factors of and in these expressions serving as weights that are used when normalising these averages.
Examples
Suppose that you are interested in a transition between two states A and B and that you have representative structures for these two states in the files start.pdb and end.pdb. You can
use pathtools to create an initial (linear) path connecting these two states as follows:
plumed pathtoolsprint out a description of the keywords for an action in html This action has hidden defaults. More details --starta pdb file that contains the structure for the initial frame of your path start.pdb --enda pdb file that contains the structure for the final frame of your path end.pdb --nframes the number of frames between the start and end frames in your path 20 --metricthe measure to use to calculate the distance between frames OPTIMAL --outthe name of the file on which to output your path path.pdb The pathtools action with label plumed calculates somethingplumed pathtoolsprint out a description of the keywords for an action in html This action uses the defaults shown here. More details --starta pdb file that contains the structure for the initial frame of your path start.pdb --enda pdb file that contains the structure for the final frame of your path end.pdb --nframes the number of frames between the start and end frames in your path 20 --metricthe measure to use to calculate the distance between frames OPTIMAL --outthe name of the file on which to output your path path.pdb --fixed the frames to fix when constructing the path using --path 0 --arg-fmt the format to use for argument values in your frames %f --tolerance the tolerance to use for the algorithm that is used to re-parameterize the path 1E --nframes-before-start the number of frames to include in the path before the first frame 1 --nframes-after-end the number of frames to put after the last frame of your path 1
This path is likely not even close to the transition pathway that the system takes between these two states as the assumption that the path is linear is pretty severe. We can nevertheless use a path generated by such a command in a MOVINGRESTRAINT command like the one shown below:
Click on the labels of the actions for more information on what each action computes
#SETTINGS INPUTFILES=regtest/trajectories/path_msd/all.pdb p1The PATH action with label p1 calculates the following quantities:: 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=
Quantity Type Description p1_zpath scalar the distance from the path calculated p1_spath scalar the position along the path calculated regtest/trajectories/path_msd/all.pdbClick here to see an extract from this file.TYPE the manner in which distances are calculated=OPTIMAL LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087 # PLUMED interprets the command: # p1: PATH REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL LAMBDA=69087 # as follows (Click the red comment above to revert to the short version of the input): The PATH action with label p1 calculates the following quantities:×FILE: regtest/trajectories/path_msd/all.pdb
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 FIXEDp1_dataThe RMSD action with label p1_data calculates the following quantities:
Quantity Description p1.spath the position along the path calculated p1.zpath the distance from the path calculated : 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=
Quantity Type Description p1_data vector a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input regtest/trajectories/path_msd/all.pdbClick here to see an extract from this file.TYPE the manner in which RMSD alignment is performed=OPTIMAL p1_mindistThe LOWEST action with label p1_mindist calculates the following quantities:×FILE: regtest/trajectories/path_msd/all.pdb
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: 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_mindist scalar the highest of the input values : 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_weights vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors : 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_denom scalar the SUM of the elements in the input value : 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_z scalar an arbitrary function : 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_zpath scalar a linear combination : 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_ind vector the constant value that was read from the plumed input : 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_s_prod vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors : 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_numer scalar the SUM of the elements in the input value : 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_s scalar an arbitrary function : 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 --- mvThe MOVINGRESTRAINT action with label mv calculates the following quantities:
Quantity Type Description p1_spath scalar a linear combination : MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action has hidden defaults. More details ... ARGthe labels of the scalars on which the bias will act=p1.s KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1000 STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=1 STEP1This keyword appears multiple times as STEPx with x=0,1,2,=1000000 AT1ATx is equal to the position of the restraint at time STEPx=42 STEP2This keyword appears multiple times as STEPx with x=0,1,2,=2000000 AT2ATx is equal to the position of the restraint at time STEPx=1 STEP3This keyword appears multiple times as STEPx with x=0,1,2,=3000000 AT3ATx is equal to the position of the restraint at time STEPx=42 STEP4This keyword appears multiple times as STEPx with x=0,1,2,=4000000 AT4ATx is equal to the position of the restraint at time STEPx=1 STEP5This keyword appears multiple times as STEPx with x=0,1,2,=5000000 AT5ATx is equal to the position of the restraint at time STEPx=42 STEP6This keyword appears multiple times as STEPx with x=0,1,2,=6000000 AT6ATx is equal to the position of the restraint at time STEPx=1 STEP7This keyword appears multiple times as STEPx with x=0,1,2,=7000000 AT7ATx is equal to the position of the restraint at time STEPx=42 STEP8This keyword appears multiple times as STEPx with x=0,1,2,=8000000 AT8ATx is equal to the position of the restraint at time STEPx=1 ... mv: MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action uses the defaults shown here. More details ... ARGthe labels of the scalars on which the bias will act=p1.s KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1000 STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=1 STEP1This keyword appears multiple times as STEPx with x=0,1,2,=1000000 AT1ATx is equal to the position of the restraint at time STEPx=42 STEP2This keyword appears multiple times as STEPx with x=0,1,2,=2000000 AT2ATx is equal to the position of the restraint at time STEPx=1 STEP3This keyword appears multiple times as STEPx with x=0,1,2,=3000000 AT3ATx is equal to the position of the restraint at time STEPx=42 STEP4This keyword appears multiple times as STEPx with x=0,1,2,=4000000 AT4ATx is equal to the position of the restraint at time STEPx=1 STEP5This keyword appears multiple times as STEPx with x=0,1,2,=5000000 AT5ATx is equal to the position of the restraint at time STEPx=42 STEP6This keyword appears multiple times as STEPx with x=0,1,2,=6000000 AT6ATx is equal to the position of the restraint at time STEPx=1 STEP7This keyword appears multiple times as STEPx with x=0,1,2,=7000000 AT7ATx is equal to the position of the restraint at time STEPx=42 STEP8This keyword appears multiple times as STEPx with x=0,1,2,=8000000 AT8ATx is equal to the position of the restraint at time STEPx=1 VERSE Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)=B ... PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p1.s,p1.z FILEthe name of the file on which to output these quantities=colvar
Quantity Type Description mv.bias scalar the instantaneous value of the bias potential mv.force2 scalar the instantaneous value of the squared force due to this bias potential mv.p1_s_cntr scalar one or multiple instances of this quantity can be referenced elsewhere in the input file. these quantities will named with the arguments of the bias followed by the character string _cntr. These quantities give the instantaneous position of the center of the harmonic potential. This particular component measures this quantity for the input CV named p1_s mv.p1_s_work scalar one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _work. These quantities tell the user how much work has been done by the potential in dragging the system along the various colvar axis. This particular component measures this quantity for the input CV named p1_s mv.p1_s_kappa scalar one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _kappa. These quantities tell the user the time dependent value of kappa. This particular component measures this quantity for the input CV named p1_s mv.work scalar the total work performed changing this restraint
This input hopefully (you need to check by looking at your trajectory) drives our system between the two states of interest 8 times - four of these transitions are from A to B and four are from B to A. You can then analyze the trajectories that are generated using driver and reparameterize a new path that passes more closely through the sampled trajectories using:
Click on the labels of the actions for more information on what each action computes
#SETTINGS INPUTFILES=regtest/trajectories/path_msd/all.pdb rmsdThe RMSD action with label rmsd calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd.dist vector the RMSD distance the atoms have moved rmsd.disp matrix the vector of displacements for the atoms regtest/trajectories/path_msd/all.pdbClick here to see an extract from this file.DISPLACEMENT Calculate the vector of displacements instead of the length of this vector TYPE the manner in which RMSD alignment is performed=OPTIMAL rmsd: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/trajectories/path_msd/all.pdb
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 FIXEDregtest/trajectories/path_msd/all.pdbClick here to see an extract from this file.DISPLACEMENT Calculate the vector of displacements instead of the length of this vector TYPE the manner in which RMSD alignment is performed=OPTIMAL NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 # PLUMED interprets the command: # rmsd: RMSD REFERENCE=regtest/trajectories/path_msd/all.pdb DISPLACEMENT TYPE=OPTIMAL # as follows (Click the red comment above to revert to the short version of the input): rmsd_refThe CONSTANT action with label rmsd_ref calculates the following quantities:×FILE: regtest/trajectories/path_msd/all.pdb
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: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
Quantity Type Description rmsd_ref matrix the constant value that was read from the plumed input regtest/trajectories/path_msd/all.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1,5,6,7,8,9,10,11,15,16,17,18,19 The WHOLEMOLECULES action with label calculates somethingrmsd_cposThe POSITION action with label rmsd_cpos calculates the following quantities:×FILE: regtest/trajectories/path_msd/all.pdb
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: POSITIONCalculate the components of the position of an atom or atoms. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe atom numbers that you would like to use the positions of=1,5,6,7,8,9,10,11,15,16,17,18,19 rmsd_posThe CONCATENATE action with label rmsd_pos calculates the following quantities:
Quantity Type Description rmsd_cpos.x vector the x-component of the atom position rmsd_cpos.y vector the y-component of the atom position rmsd_cpos.z vector the z-component of the atom position : CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=rmsd_cpos.x,rmsd_cpos.y,rmsd_cpos.z rmsd: RMSDCalculate the RMSD with respect to a reference structure. More details ARGinstead of using the REFERENCE option you can use this action to specify the labels of two actions that you are calculating the RMSD between=rmsd_pos,rmsd_ref DISPLACEMENT Calculate the vector of displacements instead of the length of this vector ALIGN the weights to use when aligning to the reference structure=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE the weights to use when calculating the displacement from the reference structure=1,1,1,1,1,1,1,1,1,1,1,1,1 TYPE the manner in which RMSD alignment is performed=OPTIMAL # --- End of included input --- # Accumulate the average displacement between the reference path and the trajectories that have sampled the transition dispThe AVERAGE_PATH_DISPLACEMENT action with label disp calculates the following quantities:
Quantity Type Description rmsd_pos vector the concatenated vector/matrix that was constructed from the input values : AVERAGE_PATH_DISPLACEMENTAccumulate the distances between the reference frames in the paths and the configurations visited This action has hidden defaults. More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=rmsd.disp STRIDE the frequency with which the average displacements should be collected and added to the average displacements=1 METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp REFERENCElabels for actions that contain reference coordinates for each point on the path=rmsd_ref disp: AVERAGE_PATH_DISPLACEMENTAccumulate the distances between the reference frames in the paths and the configurations visited This action uses the defaults shown here. More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=rmsd.disp STRIDE the frequency with which the average displacements should be collected and added to the average displacements=1 METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp REFERENCElabels for actions that contain reference coordinates for each point on the path=rmsd_ref CLEAR the frequency with which to clear all the accumulated data=0 HALFLIFE the number of MD steps after which a previously measured path distance weighs only 50 percent in the average=-1 # Now displace the original path by the accumulated displacement and reparameterize so that all frames are equally spaced REPARAMETERIZE_PATHTake an input path with frames that are not equally spaced and make the frames equally spaced More details DISPLACE_FRAMESlabel of an action that tells us how to displace the frames=disp FIXED the frames in the path to fix=1,42 METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp REFERENCElabels for actions that contain reference coordinates for each point on the path=rmsd_ref # And output the final reparameterized path at the end of the simulation DUMPPDBOutput PDB file. More details DESCRIPTIONthe title to use for your PDB output=PATH STRIDE the frequency with which the atoms should be output=0 FILEthe name of the file on which to output these quantities=outpatb.pdb ATOMSvalue containing positions of atoms that should be output=rmsd_ref ATOM_INDICESthe indices of the atoms in your PDB output=1-13
Quantity Type Description disp matrix matrix containing the average displacement between the trajectory and each of the landmarks that makes up the path
You can then try the same calculation with the reparameterized path before eventually using a method such as METAD to obtain the free energy as a function of your path coordinate.
Notice that the METRIC keyword appears here as the calculation involves calculating the vectors connecting the milestones on your path. This keyword operates in the same way that is described in the documentation for GEOMETRIC_PATH.
Input
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 | matrix | the labels of the matrix that contains the vectors of displacements from each frame in the path |
| REFERENCE | vector | labels for actions that contain reference coordinates for each point on the path |
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 labels of the matrix that contains the vectors of displacements from each frame in the path |
| REFERENCE | input | none | labels for actions that contain reference coordinates for each point on the path |
| METRIC | compulsory | none | the method to use for computing the displacement vectors between the reference frames |
| METRIC_COMPONENT | compulsory | none | if the final action in your metric contains multiple components this keyword is used to specify the component that should be used |
| STRIDE | compulsory | 1 | the frequency with which the average displacements should be collected and added to the average displacements |
| HALFLIFE | compulsory | -1 | the number of MD steps after which a previously measured path distance weighs only 50 percent in the average |
| CLEAR | compulsory | 0 | the frequency with which to clear all the accumulated data |
References
More information about how this action can be used is available in the following articles: