Shortcut: GPROPERTYMAP

Module	mapping
Description	Usage
Property maps but with a more flexible framework for the distance metric being used.

Details and examples

Property maps but with a more flexible framework for the distance metric being used.

This colvar calculates a property map using the formalism developed by Spiwok that is referenced in the second paper cited below. In essence if you have the value of some property, $X_i$, that it takes at a set of high-dimensional positions then you calculate the value of the property at some arbitrary point in the high-dimensional space using:

$$X=\frac{\sum_i X_i*\exp(-\lambda D_i(x))}{\sum_i \exp(-\lambda D_i(x))}$$

In these expressions the value of the property $X$ is given at the position of $N$ high-dimensional frames ($X_i$). The distances, $D_i$, between these frames and our instaneous position are then used to compute the value of the property at the instaneous position in the high dimensional space. As illustrated in the examples below, this implementation of the property map allows you to calculate these distances in various different ways. This is as opposed to the alternative implementation PROPERTYMAP which is a bit faster but which only allows one to use the RMSD distance.

Examples

The input shown below can be used to calculate the interpolated values of two properties called X and Y based on the values that these properties take at a set of reference configurations and using the formula above. For this input the distances between the reference configurations and the instantaneous configurations are calculated using the OPTIMAL metric that is discussed at length in the manual pages on RMSD.

Click on the labels of the actions for more information on what each action computes

#SETTINGS INPUTFILES=regtest/trajectories/path_msd/allv.pdb
p2The GPROPERTYMAP action with label p2 calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_zpath
scalar
the distance from the path calculated: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details REFERENCEa pdb file containing the set of reference configurations=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 PROPERTYthe property to be used in the index=X,Y LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087
The GPROPERTYMAP action with label p2 calculates the following quantities:
 Quantity   
 Description  
p2.spath
the position along the path calculated
p2.zpath
the distance from the path calculatedp2: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details REFERENCEa pdb file containing the set of reference configurations=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 PROPERTYthe property to be used in the index=X,Y LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087  TYPE the manner in which distances are calculated=OPTIMAL-FAST
# PLUMED interprets the command:
# p2: GPROPERTYMAP REFERENCE=regtest/trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087
# as follows (Click the red comment above to revert to the short version of the input):
p2_dataThe RMSD action with label p2_data calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_data
vector
a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED  This should be setted if you want MSD instead of RMSD  REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
ATOM      1  CL  ALA     1      -3.257   1.605   1.105  1.00  1.00
ATOM      5  CLP ALA     1      -1.941   1.459   0.447  1.00  1.00
ATOM      6  OL  ALA     1      -1.481   2.369  -0.223  1.00  1.00
ATOM      7  NL  ALA     1      -1.303   0.291   0.647  1.00  1.00
ATOM      8  HL  ALA     1      -1.743  -0.379   1.229  1.00  1.00
ATOM      9  CA  ALA     1      -0.011  -0.077   0.099  1.00  1.00
ATOM     10  HA  ALA     1       0.155  -1.099   0.417  1.00  1.00
ATOM     11  CB  ALA     1       0.001  -0.097  -1.439  1.00  1.00
ATOM     15  CRP ALA     1       1.191   0.673   0.683  1.00  1.00
ATOM     16  OR  ALA     1       2.015   0.103   1.375  1.00  1.00
ATOM     17  NR  ALA     1       1.303   1.983   0.393  1.00  1.00
ATOM     18  HR  ALA     1       0.553   2.411  -0.109  1.00  1.00
ATOM     19  CR  ALA     1       2.395   2.811   0.843  1.00  1.00
END
FIXED
  
 TYPE the manner in which RMSD alignment is performed=OPTIMAL-FAST
p2_mindistThe LOWEST action with label p2_mindist calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_mindist
scalar
the highest of the input values: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p2_data
p2_weightsThe CUSTOM action with label p2_weights calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_weights
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_data,p2_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
p2_denomThe SUM action with label p2_denom calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_denom
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p2_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p2_zThe CUSTOM action with label p2_z calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_z
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_denom,p2_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
p2_zpathThe COMBINE action with label p2_zpath calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_zpath
scalar
a linear combination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=p2_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
XThe CONSTANT action with label X calculates the following quantities:
 Quantity   
 Type   
 Description  
X
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
X_refThe CONSTANT action with label X_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
X_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 ARGread this single argument from the input rather than the atomic structure=X
YThe CONSTANT action with label Y calculates the following quantities:
 Quantity   
 Type   
 Description  
Y
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
Y_refThe CONSTANT action with label Y_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 ARGread this single argument from the input rather than the atomic structure=Y
X_numer_prodThe CUSTOM action with label X_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_weights,X_ref 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
X_numerThe SUM action with label X_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=X_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p2_XThe CUSTOM action with label p2_X calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_X
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=X_numer,p2_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
Y_numer_prodThe CUSTOM action with label Y_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_weights,Y_ref 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
Y_numerThe SUM action with label Y_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=Y_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p2_YThe CUSTOM action with label p2_Y calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_Y
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=Y_numer,p2_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
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p2_X,p2_Y,p2_zpath STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar

Notice that the REFERENCE file here gives the values of the properties at each of the points of interest. In this second input the value of the property at each point of interest is also given in the REFERENCE file. Here as well the REFERENCE file also tells us that each of the reference points is defined based on the values of the two torsions t1 and t2.

Click on the labels of the actions for more information on what each action computes

#SETTINGS INPUTFILES=regtest/mapping/rt-tpath/epath.pdb
t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
ppThe GPROPERTYMAP action with label pp calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_zpath
scalar
the distance from the path calculated: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details ...
   ARGthe list of arguments you would like to use in your definition of the path=t1,t2 REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
   PROPERTYthe property to be used in the index=X LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
...
The GPROPERTYMAP action with label pp calculates the following quantities:
 Quantity   
 Description  
pp.spath
the position along the path calculated
pp.zpath
the distance from the path calculatedpp: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details ...
   ARGthe list of arguments you would like to use in your definition of the path=t1,t2 REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
   PROPERTYthe property to be used in the index=X LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
 TYPE the manner in which distances are calculated=OPTIMAL-FAST
...
# PLUMED interprets the command:
# pp: GPROPERTYMAP ...
#    ARG=t1,t2 REFERENCE=regtest/mapping/rt-tpath/epath.pdb
#    PROPERTY=X LAMBDA=1.0
# ...
# as follows (Click the red comment above to revert to the short version of the input):
pp_ref_t1The CONSTANT action with label pp_ref_t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_t1
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=t1
pp_ref_t2The CONSTANT action with label pp_ref_t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_t2
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=t2
pp_dataThe MATRIX_PRODUCT_DIAGONAL action with label pp_data calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_data
vector
a vector containing the diagonal elements of the matrix that obtaned by multiplying the two input matrices together: EUCLIDEAN_DISTANCECalculate the euclidean distance between two vectors of arguments More details SQUARED The squared distance should be calculated ARG2The point that we are calculating the distance to=t1,t2 ARG1The poin that we are calculating the distance from=pp_ref_t1,pp_ref_t2
pp_mindistThe LOWEST action with label pp_mindist calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_mindist
scalar
the highest of the input values: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=pp_data
pp_weightsThe CUSTOM action with label pp_weights calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_weights
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_data,pp_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*1.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_denomThe SUM action with label pp_denom calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_denom
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zThe CUSTOM action with label pp_z calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_z
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_denom,pp_mindist FUNCthe function you wish to evaluate=y-log(x)/1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zpathThe COMBINE action with label pp_zpath calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_zpath
scalar
a linear combination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
XThe CONSTANT action with label X calculates the following quantities:
 Quantity   
 Type   
 Description  
X
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
X_refThe CONSTANT action with label X_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
X_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=X
X_numer_prodThe CUSTOM action with label X_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_weights,X_ref 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
X_numerThe SUM action with label X_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=X_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_XThe CUSTOM action with label pp_X calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_X
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=X_numer,pp_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=pp.* FILEthe name of the file on which to output these quantities=colvar

Notice that you can use the ARG keyword to specify the arguments are used in the definition of the PATH. However, you do not have to use this keyword. The following input also works as PLUMED gets the input arguments from the file that contains the definition of the path.

Click on the labels of the actions for more information on what each action computes

#SETTINGS INPUTFILES=regtest/trajectories/path_msd/allv.pdb
p2: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details ...
   REFERENCEa pdb file containing the set of reference configurations=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
   PROPERTYthe property to be used in the index=X,Y LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087 NOZPATH do not calculate the zpath CV
...
The GPROPERTYMAP action with label p2 calculates the following quantities:
 Quantity   
 Description  
p2.spath
the position along the path calculated
p2.zpath
the distance from the path calculatedp2: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details ...
   REFERENCEa pdb file containing the set of reference configurations=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
   PROPERTYthe property to be used in the index=X,Y LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=69087 NOZPATH do not calculate the zpath CV
 TYPE the manner in which distances are calculated=OPTIMAL-FAST
...
# PLUMED interprets the command:
# p2: GPROPERTYMAP ...
#    REFERENCE=regtest/trajectories/path_msd/allv.pdb
#    PROPERTY=X,Y LAMBDA=69087 NOZPATH
# ...
# as follows (Click the red comment above to revert to the short version of the input):
p2_dataThe RMSD action with label p2_data calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_data
vector
a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input: RMSDCalculate the RMSD with respect to a reference structure. More details SQUARED  This should be setted if you want MSD instead of RMSD  REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
ATOM      1  CL  ALA     1      -3.257   1.605   1.105  1.00  1.00
ATOM      5  CLP ALA     1      -1.941   1.459   0.447  1.00  1.00
ATOM      6  OL  ALA     1      -1.481   2.369  -0.223  1.00  1.00
ATOM      7  NL  ALA     1      -1.303   0.291   0.647  1.00  1.00
ATOM      8  HL  ALA     1      -1.743  -0.379   1.229  1.00  1.00
ATOM      9  CA  ALA     1      -0.011  -0.077   0.099  1.00  1.00
ATOM     10  HA  ALA     1       0.155  -1.099   0.417  1.00  1.00
ATOM     11  CB  ALA     1       0.001  -0.097  -1.439  1.00  1.00
ATOM     15  CRP ALA     1       1.191   0.673   0.683  1.00  1.00
ATOM     16  OR  ALA     1       2.015   0.103   1.375  1.00  1.00
ATOM     17  NR  ALA     1       1.303   1.983   0.393  1.00  1.00
ATOM     18  HR  ALA     1       0.553   2.411  -0.109  1.00  1.00
ATOM     19  CR  ALA     1       2.395   2.811   0.843  1.00  1.00
END
FIXED
  
 TYPE the manner in which RMSD alignment is performed=OPTIMAL-FAST
p2_mindistThe LOWEST action with label p2_mindist calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_mindist
scalar
the highest of the input values: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=p2_data
p2_weightsThe CUSTOM action with label p2_weights calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_weights
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_data,p2_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
p2_denomThe SUM action with label p2_denom calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_denom
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=p2_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
XThe CONSTANT action with label X calculates the following quantities:
 Quantity   
 Type   
 Description  
X
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
X_refThe CONSTANT action with label X_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
X_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 ARGread this single argument from the input rather than the atomic structure=X
YThe CONSTANT action with label Y calculates the following quantities:
 Quantity   
 Type   
 Description  
Y
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
Y_refThe CONSTANT action with label Y_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/trajectories/path_msd/allv.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/allv.pdb
    
REMARK X=1 Y=2 
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
REMARK X=2 Y=3 
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
REMARK X=3 Y=4 
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
REMARK X=4 Y=5 
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
REMARK X=5 Y=6 
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
REMARK X=6 Y=7 
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
REMARK X=7 Y=8 
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
REMARK X=8 Y=9 
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
REMARK X=9 Y=10 
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
REMARK X=10 Y=11 
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
REMARK X=11 Y=12 
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
REMARK X=12 Y=13 
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
REMARK X=13 Y=14 
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
REMARK X=14 Y=15 
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
REMARK X=15 Y=16 
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
REMARK X=16 Y=17 
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
REMARK X=17 Y=18 
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
REMARK X=18 Y=19 
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
REMARK X=19 Y=20 
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
REMARK X=20 Y=21 
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
REMARK X=21 Y=22 
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
REMARK X=22 Y=23 
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
REMARK X=23 Y=24 
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
REMARK X=24 Y=25 
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
REMARK X=25 Y=26 
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
REMARK X=26 Y=27 
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
REMARK X=27 Y=28 
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
REMARK X=28 Y=29 
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
REMARK X=29 Y=30 
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
REMARK X=30 Y=31 
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
REMARK X=31 Y=32 
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
REMARK X=32 Y=33 
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
REMARK X=33 Y=34 
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
REMARK X=34 Y=35 
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
REMARK X=35 Y=36 
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
REMARK X=36 Y=37 
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
REMARK X=37 Y=38 
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
REMARK X=38 Y=39 
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
REMARK X=39 Y=40 
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
REMARK X=40 Y=41 
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
REMARK X=41 Y=42 
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
REMARK X=42 Y=43 
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
  
 ARGread this single argument from the input rather than the atomic structure=Y
X_numer_prodThe CUSTOM action with label X_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_weights,X_ref 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
X_numerThe SUM action with label X_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=X_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p2_XThe CUSTOM action with label p2_X calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_X
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=X_numer,p2_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
Y_numer_prodThe CUSTOM action with label Y_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p2_weights,Y_ref 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
Y_numerThe SUM action with label Y_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
Y_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=Y_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
p2_YThe CUSTOM action with label p2_Y calculates the following quantities:
 Quantity   
 Type   
 Description  
p2_Y
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=Y_numer,p2_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
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p2_X,p2_Y STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=colvar

Property maps using normalized Euclidean distances

If you are defining the positions of the frames in the path using arguments you may wish to calculate the distances between the instantaneous values of the arguments and the values of these arguments on the path using the NORMALIZED_EUCLIDEAN_DISTANCE rather than the EUCLIDEAN_DISTANCE. In other words, instead of calculating the distance between the vectors coordinates of coordinates $x$ and $y$ using:

$$D^2 = \sum_{i=1}^N (x_i - y_i)^2$$

where the sum runs over the number of arguments, you can calculate this distance as:

$$D^2 = \sum_{i=1}^N C_i (x_i - y_i)^2$$

where the $C_i$ are a set of coefficients that are specified using the COEFFICIENTS keyword as shown below.

Click on the labels of the actions for more information on what each action computes

#SETTINGS INPUTFILES=regtest/mapping/rt-tpath/epath.pdb
t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
ppThe GPROPERTYMAP action with label pp calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_zpath
scalar
the distance from the path calculated: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and it has hidden defaults. More details ...
   REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
   PROPERTYthe property to be used in the index=X COEFFICIENTSthe coefficients of the displacements along each argument that should be used when calculating the euclidean distance=0.2,0.3 LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
...
The GPROPERTYMAP action with label pp calculates the following quantities:
 Quantity   
 Description  
pp.spath
the position along the path calculated
pp.zpath
the distance from the path calculatedpp: GPROPERTYMAPProperty maps but with a more flexible framework for the distance metric being used. This action is a shortcut and uses the defaults shown here. More details ...
   REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
   PROPERTYthe property to be used in the index=X COEFFICIENTSthe coefficients of the displacements along each argument that should be used when calculating the euclidean distance=0.2,0.3 LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=1.0
 TYPE the manner in which distances are calculated=OPTIMAL-FAST
...
# PLUMED interprets the command:
# pp: GPROPERTYMAP ...
#    REFERENCE=regtest/mapping/rt-tpath/epath.pdb
#    PROPERTY=X COEFFICIENTS=0.2,0.3 LAMBDA=1.0
# ...
# as follows (Click the red comment above to revert to the short version of the input):
pp_ref_t1The CONSTANT action with label pp_ref_t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_t1
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=t1
pp_ref_t2The CONSTANT action with label pp_ref_t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_t2
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=t2
pp_coeffThe CONSTANT action with label pp_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0.2,0.3
pp_coeff2The CUSTOM action with label pp_coeff2 calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_coeff2
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_coeff FUNCthe function you wish to evaluate=x*x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_dataThe MATRIX_PRODUCT_DIAGONAL action with label pp_data calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_data
vector
a vector containing the diagonal elements of the matrix that obtaned by multiplying the two input matrices together: NORMALIZED_EUCLIDEAN_DISTANCECalculate the normalised euclidean distance between two points in CV space More details SQUARED The squared distance should be calculated METRICThe inverse covariance matrix that should be used when calculating the distance=pp_coeff2 ARG2The point that we are calculating the distance to=t1,t2 ARG1The poin that we are calculating the distance from=pp_ref_t1,pp_ref_t2
pp_mindistThe LOWEST action with label pp_mindist calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_mindist
scalar
the highest of the input values: LOWESTThis function can be used to find the lowest colvar by magnitude in a set. More details ARGthe values input to this function=pp_data
pp_weightsThe CUSTOM action with label pp_weights calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_weights
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_data,pp_mindist FUNCthe function you wish to evaluate=exp(-(x-y)*1.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_denomThe SUM action with label pp_denom calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_denom
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=pp_weights PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zThe CUSTOM action with label pp_z calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_z
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_denom,pp_mindist FUNCthe function you wish to evaluate=y-log(x)/1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_zpathThe COMBINE action with label pp_zpath calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_zpath
scalar
a linear combination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pp_z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
XThe CONSTANT action with label X calculates the following quantities:
 Quantity   
 Type   
 Description  
X
scalar
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1
X_refThe CONSTANT action with label X_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
X_ref
vector
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/mapping/rt-tpath/epath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-tpath/epath.pdb
    
REMARK ARG=t1,t2 t1=-4.25053  t2=3.88053 X=1
END
REMARK ARG=t1,t2 t1=-4.11     t2=3.75 X=2
END
REMARK ARG=t1,t2 t1=-3.96947  t2=3.61947 X=3
END
REMARK ARG=t1,t2 t1=-3.82895  t2=3.48895 X=4
END
REMARK ARG=t1,t2 t1=-3.68842  t2=3.35842 X=5
END
REMARK ARG=t1,t2 t1=-3.54789  t2=3.22789 X=6
END
REMARK ARG=t1,t2 t1=-3.40737  t2=3.09737 X=7
END
REMARK ARG=t1,t2 t1=-3.26684  t2=2.96684 X=8
END
REMARK ARG=t1,t2 t1=-3.12632  t2=2.83632 X=9
END
REMARK ARG=t1,t2 t1=-2.98579  t2=2.70579 X=10
END
REMARK ARG=t1,t2 t1=-2.84526  t2=2.57526 X=11
END
REMARK ARG=t1,t2 t1=-2.70474  t2=2.44474 X=12
END
REMARK ARG=t1,t2 t1=-2.56421  t2=2.31421 X=13
END
REMARK ARG=t1,t2 t1=-2.42368  t2=2.18368 X=14
END
REMARK ARG=t1,t2 t1=-2.28316  t2=2.05316 X=15
END
REMARK ARG=t1,t2 t1=-2.14263  t2=1.92263 X=16
END
REMARK ARG=t1,t2 t1=-2.00211  t2=1.79211 X=17
END
REMARK ARG=t1,t2 t1=-1.86158  t2=1.66158 X=18
END
REMARK ARG=t1,t2 t1=-1.72105  t2=1.53105 X=19
END
REMARK ARG=t1,t2 t1=-1.58053  t2=1.40053 X=20
END
REMARK ARG=t1,t2 t1=-1.44     t2=1.27  X=21
END
REMARK ARG=t1,t2 t1=-1.29947  t2=1.13947 X=22
END 
REMARK ARG=t1,t2 t1=-1.15895  t2=1.00895 X=23
END
REMARK ARG=t1,t2 t1=-1.01842  t2=0.878421 X=24
END
REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895 X=25
END
REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368 X=26
END
REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842 X=27
END
REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316 X=28
END
REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789 X=29
END
REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632 X=30
END
REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632 X=31
END
REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789 X=32
END
REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316 X=33
END
REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842 X=34
END
REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368 X=35
END
REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895 X=36
END
REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421 X=37
END
REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947 X=38
END
REMARK ARG=t1,t2 t1=1.08947  t2=-1.07947 X=39
END
REMARK ARG=t1,t2 t1=1.23     t2=-1.21  X=40
END
REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053 X=41
END
REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105 X=42
END
REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158 X=43
END
REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211 X=44
END
REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263 X=45
END
REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316 X=46
END
REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368 X=47
END
REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421 X=48
END
REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474 X=49
END
REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526 X=50
END
REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579 X=51
END
REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632 X=52
END
REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684 X=53
END
REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737 X=54
END
REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789 X=55
END
REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842 X=56
END
REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895 X=57
END
REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947 X=58
END
REMARK ARG=t1,t2 t1=3.9 t2=-3.69 X=59
END
REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053 X=60
END
  
 ARGread this single argument from the input rather than the atomic structure=X
X_numer_prodThe CUSTOM action with label X_numer_prod calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer_prod
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_weights,X_ref 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
X_numerThe SUM action with label X_numer calculates the following quantities:
 Quantity   
 Type   
 Description  
X_numer
scalar
the SUM of the elements in the input value: SUMCalculate the sum of the arguments More details ARGthe vector/matrix/grid whose elements shuld be added together=X_numer_prod PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pp_XThe CUSTOM action with label pp_X calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_X
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=X_numer,pp_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=pp.* FILEthe name of the file on which to output these quantities=colvar

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	scalar	the list of arguments you would like to use in your definition of the path

Output components

This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.

Name	Type	Description
spath	scalar	the position along the path calculated
zpath	scalar	the distance from the path calculated

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
ARG	input	none	the list of arguments you would like to use in your definition of the path
REFERENCE	compulsory	none	a pdb file containing the set of reference configurations
TYPE	compulsory	OPTIMAL-FAST	the manner in which distances are calculated
LAMBDA	compulsory	none	the lambda parameter is needed for smoothing, is in the units of plumed
PROPERTY	optional	not used	the property to be used in the index
NOZPATH	optional	false	do not calculate the zpath CV
COEFFICIENTS	optional	not used	the coefficients of the displacements along each argument that should be used when calculating the euclidean distance

References

More information about how this action can be used is available in the following articles:

• D. Branduardi, F. L. Gervasio, M. Parrinello, From A to B in free energy space. The Journal of Chemical Physics. 126 (2007)
• V. Spiwok, B. Králová, Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap. The Journal of Chemical Physics. 135 (2011)