Shortcut: ADAPTIVE_PATH

Module	mapping
Description	Usage
Compute path collective variables that adapt to the lowest free energy path connecting states A and B.
output value	type
the position along and from the adaptive path	scalar

Details and examples

Compute path collective variables that adapt to the lowest free energy path connecting states A and B.

This shortcut can be used to implement the method discussed in the second paper cited below. This method allows you to run a simulation with PATH collective variables that forces the system to transition between state A and state B. If you run with ADAPTIVE_PATH rather than PATH the CV adapts as the simulation progresses and should find the lowest free energy path that connects the two states.

The Path Collective Variables developed by Branduardi that are described in the first paper cited below allow one to compute the progress along a high-dimensional path and the distance from the high-dimensional path. Instad of computing progress along the path ($s$) using Branduardi's method we use the expressions that are used in GEOMETRIC_PATH and that are introduced in the second paper that is cited below. The progress along the path is is thus computed using:

$$s = i_2 + \textrm{sign}(i_2-i_1) \frac{ \sqrt{( \mathbf{v}_1\cdot\mathbf{v}_2 )^2 - |\mathbf{v}_3|^2(|\mathbf{v}_1|^2 - |\mathbf{v}_2|^2) } }{2|\mathbf{v}_3|^2} - \frac{\mathbf{v}_1\cdot\mathbf{v}_3 - |\mathbf{v}_3|^2}{2|\mathbf{v}_3|^2}$$

In this expression $\mathbf{v}_1$ and $\mathbf{v}_3$ are the vectors connecting the current position to the closest and second closest node of the path, respectfully and $i_1$ and $i_2$ are the projections of the closest and second closest frames of the path. $\mathbf{v}_2$, meanwhile, is the vector connecting the closest frame to the second closest frame. The distance from the path, $z$ is calculated using:

$$z = \sqrt{ \left[ |\mathbf{v}_1|^2 - |\mathbf{v}_2| \left( \frac{ \sqrt{( \mathbf{v}_1\cdot\mathbf{v}_2 )^2 - |\mathbf{v}_3|^2(|\mathbf{v}_1|^2 - |\mathbf{v}_2|^2) } }{2|\mathbf{v}_3|^2} - \frac{\mathbf{v}_1\cdot\mathbf{v}_3 - |\mathbf{v}_3|^2}{2|\mathbf{v}_3|^2} \right) \right]^2 }$$

Notice that these are the definitions of $s$ and $z$ from the GEOMETRIC_PATH. The reason for this is that the adaptive path method implemented in this action was inspired by the work of Diaz and Ensing that was introduced in the second paper cited below. To learn more about how the path is adapted we strongly recommend reading this paper.

The example input below shows how to use the adaptive path.

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

#SETTINGS INPUTFILES=regtest/mapping/rt-adapt/mypath.pdb
d1The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Type   
 Description  
d1.x
scalar
the x-component of the vector connecting the two atoms
d1.y
scalar
the y-component of the vector connecting the two atoms
d1.z
scalar
the z-component of the vector connecting the two atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2 COMPONENTS calculate the x, y and z components of the distance separately and store them as label
ppThe GEOMETRIC_PATH action with label pp calculates the following quantities:
 Quantity   
 Type   
 Description  
pp.s
scalar
the position on the path
pp.z
scalar
the distance from the path: ADAPTIVE_PATHCompute path collective variables that adapt to the lowest free energy path connecting states A and B. 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=d1.x,d1.y UPDATEthe frequency with which the path should be updated=50 FIXEDthe positions in the list of input frames of the two path nodes whose positions remain fixed during the path optimization=5,15
   WFILEfile on which to write out the path=out-path.pdb WSTRIDE frequency with which to write out the path=50
   REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-adapt/mypath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-adapt/mypath.pdb
    
REMARK d1.x=1.12000000000000000000 d1.y=-.60000000000000000000 path=-0.4
END
REMARK d1.x=.99000000000000000000 d1.y=-.45000000000000000000 path=-0.3 
END
REMARK d1.x=.86000000000000000000 d1.y=-.30000000000000000000 path=-0.2 
END
REMARK d1.x=.73000000000000000000 d1.y=-.15000000000000000000 path=-0.1
END
REMARK d1.x=.60000000000000000000 d1.y=0 path=0
END
REMARK d1.x=.47000000000000000000 d1.y=.15000000000000000000 path=0.1
END
REMARK d1.x=.34000000000000000000 d1.y=.30000000000000000000 path=0.2
END
REMARK d1.x=.21000000000000000000 d1.y=.45000000000000000000 path=0.3
END
REMARK d1.x=.08000000000000000000 d1.y=.60000000000000000000 path=0.4 
END
REMARK d1.x=-.05000000000000000000 d1.y=.75000000000000000000 path=0.5
END
REMARK d1.x=-.18000000000000000000 d1.y=.90000000000000000000 path=0.6
END
REMARK d1.x=-.31000000000000000000 d1.y=1.05000000000000000000 path=0.7 
END
REMARK d1.x=-.44000000000000000000 d1.y=1.20000000000000000000 path=0.8
END
REMARK d1.x=-.57000000000000000000 d1.y=1.35000000000000000000 path=0.9
END
REMARK d1.x=-.70000000000000000000 d1.y=1.50000000000000000000 path=1.0
END
REMARK d1.x=-.83000000000000000000 d1.y=1.65000000000000000000 path=1.1
END
REMARK d1.x=-.96000000000000000000 d1.y=1.80000000000000000000 path=1.2
END
REMARK d1.x=-1.09000000000000000000 d1.y=1.95000000000000000000 path=1.3
END
REMARK d1.x=-1.22000000000000000000 d1.y=2.10000000000000000000 path=1.4
END
REMARK d1.x=-1.35000000000000000000 d1.y=2.25000000000000000000 path=1.5
END
  
   PROPERTYread in path coordinates by finding option with this label in remark of pdb frames=path
...
pp: ADAPTIVE_PATHCompute path collective variables that adapt to the lowest free energy path connecting states A and B. 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=d1.x,d1.y UPDATEthe frequency with which the path should be updated=50 FIXEDthe positions in the list of input frames of the two path nodes whose positions remain fixed during the path optimization=5,15
   WFILEfile on which to write out the path=out-path.pdb WSTRIDE frequency with which to write out the path=50
   REFERENCEa pdb file containing the set of reference configurations=
regtest/mapping/rt-adapt/mypath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-adapt/mypath.pdb
    
REMARK d1.x=1.12000000000000000000 d1.y=-.60000000000000000000 path=-0.4
END
REMARK d1.x=.99000000000000000000 d1.y=-.45000000000000000000 path=-0.3 
END
REMARK d1.x=.86000000000000000000 d1.y=-.30000000000000000000 path=-0.2 
END
REMARK d1.x=.73000000000000000000 d1.y=-.15000000000000000000 path=-0.1
END
REMARK d1.x=.60000000000000000000 d1.y=0 path=0
END
REMARK d1.x=.47000000000000000000 d1.y=.15000000000000000000 path=0.1
END
REMARK d1.x=.34000000000000000000 d1.y=.30000000000000000000 path=0.2
END
REMARK d1.x=.21000000000000000000 d1.y=.45000000000000000000 path=0.3
END
REMARK d1.x=.08000000000000000000 d1.y=.60000000000000000000 path=0.4 
END
REMARK d1.x=-.05000000000000000000 d1.y=.75000000000000000000 path=0.5
END
REMARK d1.x=-.18000000000000000000 d1.y=.90000000000000000000 path=0.6
END
REMARK d1.x=-.31000000000000000000 d1.y=1.05000000000000000000 path=0.7 
END
REMARK d1.x=-.44000000000000000000 d1.y=1.20000000000000000000 path=0.8
END
REMARK d1.x=-.57000000000000000000 d1.y=1.35000000000000000000 path=0.9
END
REMARK d1.x=-.70000000000000000000 d1.y=1.50000000000000000000 path=1.0
END
REMARK d1.x=-.83000000000000000000 d1.y=1.65000000000000000000 path=1.1
END
REMARK d1.x=-.96000000000000000000 d1.y=1.80000000000000000000 path=1.2
END
REMARK d1.x=-1.09000000000000000000 d1.y=1.95000000000000000000 path=1.3
END
REMARK d1.x=-1.22000000000000000000 d1.y=2.10000000000000000000 path=1.4
END
REMARK d1.x=-1.35000000000000000000 d1.y=2.25000000000000000000 path=1.5
END
  
   PROPERTYread in path coordinates by finding option with this label in remark of pdb frames=path
 TYPE the manner in which distances are calculated=OPTIMAL-FAST HALFLIFE the number of MD steps after which a previously measured path distance weighs only 50 percent in the average=-1 FMT the format to use for output files=%f
...
# PLUMED interprets the command:
# pp: ADAPTIVE_PATH ...
#    ARG=d1.x,d1.y UPDATE=50 FIXED=5,15
#    WFILE=out-path.pdb WSTRIDE=50
#    REFERENCE=regtest/mapping/rt-adapt/mypath.pdb
#    PROPERTY=path
# ...
# as follows (Click the red comment above to revert to the short version of the input):
pp_ref_d1_xThe CONSTANT action with label pp_ref_d1_x calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_d1_x
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-adapt/mypath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-adapt/mypath.pdb
    
REMARK d1.x=1.12000000000000000000 d1.y=-.60000000000000000000 path=-0.4
END
REMARK d1.x=.99000000000000000000 d1.y=-.45000000000000000000 path=-0.3 
END
REMARK d1.x=.86000000000000000000 d1.y=-.30000000000000000000 path=-0.2 
END
REMARK d1.x=.73000000000000000000 d1.y=-.15000000000000000000 path=-0.1
END
REMARK d1.x=.60000000000000000000 d1.y=0 path=0
END
REMARK d1.x=.47000000000000000000 d1.y=.15000000000000000000 path=0.1
END
REMARK d1.x=.34000000000000000000 d1.y=.30000000000000000000 path=0.2
END
REMARK d1.x=.21000000000000000000 d1.y=.45000000000000000000 path=0.3
END
REMARK d1.x=.08000000000000000000 d1.y=.60000000000000000000 path=0.4 
END
REMARK d1.x=-.05000000000000000000 d1.y=.75000000000000000000 path=0.5
END
REMARK d1.x=-.18000000000000000000 d1.y=.90000000000000000000 path=0.6
END
REMARK d1.x=-.31000000000000000000 d1.y=1.05000000000000000000 path=0.7 
END
REMARK d1.x=-.44000000000000000000 d1.y=1.20000000000000000000 path=0.8
END
REMARK d1.x=-.57000000000000000000 d1.y=1.35000000000000000000 path=0.9
END
REMARK d1.x=-.70000000000000000000 d1.y=1.50000000000000000000 path=1.0
END
REMARK d1.x=-.83000000000000000000 d1.y=1.65000000000000000000 path=1.1
END
REMARK d1.x=-.96000000000000000000 d1.y=1.80000000000000000000 path=1.2
END
REMARK d1.x=-1.09000000000000000000 d1.y=1.95000000000000000000 path=1.3
END
REMARK d1.x=-1.22000000000000000000 d1.y=2.10000000000000000000 path=1.4
END
REMARK d1.x=-1.35000000000000000000 d1.y=2.25000000000000000000 path=1.5
END
  
 ARGread this single argument from the input rather than the atomic structure=d1.x
pp_ref_d1_yThe CONSTANT action with label pp_ref_d1_y calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_ref_d1_y
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-adapt/mypath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-adapt/mypath.pdb
    
REMARK d1.x=1.12000000000000000000 d1.y=-.60000000000000000000 path=-0.4
END
REMARK d1.x=.99000000000000000000 d1.y=-.45000000000000000000 path=-0.3 
END
REMARK d1.x=.86000000000000000000 d1.y=-.30000000000000000000 path=-0.2 
END
REMARK d1.x=.73000000000000000000 d1.y=-.15000000000000000000 path=-0.1
END
REMARK d1.x=.60000000000000000000 d1.y=0 path=0
END
REMARK d1.x=.47000000000000000000 d1.y=.15000000000000000000 path=0.1
END
REMARK d1.x=.34000000000000000000 d1.y=.30000000000000000000 path=0.2
END
REMARK d1.x=.21000000000000000000 d1.y=.45000000000000000000 path=0.3
END
REMARK d1.x=.08000000000000000000 d1.y=.60000000000000000000 path=0.4 
END
REMARK d1.x=-.05000000000000000000 d1.y=.75000000000000000000 path=0.5
END
REMARK d1.x=-.18000000000000000000 d1.y=.90000000000000000000 path=0.6
END
REMARK d1.x=-.31000000000000000000 d1.y=1.05000000000000000000 path=0.7 
END
REMARK d1.x=-.44000000000000000000 d1.y=1.20000000000000000000 path=0.8
END
REMARK d1.x=-.57000000000000000000 d1.y=1.35000000000000000000 path=0.9
END
REMARK d1.x=-.70000000000000000000 d1.y=1.50000000000000000000 path=1.0
END
REMARK d1.x=-.83000000000000000000 d1.y=1.65000000000000000000 path=1.1
END
REMARK d1.x=-.96000000000000000000 d1.y=1.80000000000000000000 path=1.2
END
REMARK d1.x=-1.09000000000000000000 d1.y=1.95000000000000000000 path=1.3
END
REMARK d1.x=-1.22000000000000000000 d1.y=2.10000000000000000000 path=1.4
END
REMARK d1.x=-1.35000000000000000000 d1.y=2.25000000000000000000 path=1.5
END
  
 ARGread this single argument from the input rather than the atomic structure=d1.y
pp_dataPThe VSTACK action with label pp_dataP calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_dataP
matrix
a matrix that contains the input vectors in its columns: DISPLACEMENTCalculate the displacement vector between the pair of input vectors More details ARG2The point that we are calculating the distance to=d1.x,d1.y ARG1The point that we are calculating the distance from=pp_ref_d1_x,pp_ref_d1_y
pp_dataThe CUSTOM action with label pp_data calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_data
matrix
the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=pp_dataP FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
pathThe CONSTANT action with label path calculates the following quantities:
 Quantity   
 Type   
 Description  
path
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
path_refThe CONSTANT action with label path_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
path_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-adapt/mypath.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/mapping/rt-adapt/mypath.pdb
    
REMARK d1.x=1.12000000000000000000 d1.y=-.60000000000000000000 path=-0.4
END
REMARK d1.x=.99000000000000000000 d1.y=-.45000000000000000000 path=-0.3 
END
REMARK d1.x=.86000000000000000000 d1.y=-.30000000000000000000 path=-0.2 
END
REMARK d1.x=.73000000000000000000 d1.y=-.15000000000000000000 path=-0.1
END
REMARK d1.x=.60000000000000000000 d1.y=0 path=0
END
REMARK d1.x=.47000000000000000000 d1.y=.15000000000000000000 path=0.1
END
REMARK d1.x=.34000000000000000000 d1.y=.30000000000000000000 path=0.2
END
REMARK d1.x=.21000000000000000000 d1.y=.45000000000000000000 path=0.3
END
REMARK d1.x=.08000000000000000000 d1.y=.60000000000000000000 path=0.4 
END
REMARK d1.x=-.05000000000000000000 d1.y=.75000000000000000000 path=0.5
END
REMARK d1.x=-.18000000000000000000 d1.y=.90000000000000000000 path=0.6
END
REMARK d1.x=-.31000000000000000000 d1.y=1.05000000000000000000 path=0.7 
END
REMARK d1.x=-.44000000000000000000 d1.y=1.20000000000000000000 path=0.8
END
REMARK d1.x=-.57000000000000000000 d1.y=1.35000000000000000000 path=0.9
END
REMARK d1.x=-.70000000000000000000 d1.y=1.50000000000000000000 path=1.0
END
REMARK d1.x=-.83000000000000000000 d1.y=1.65000000000000000000 path=1.1
END
REMARK d1.x=-.96000000000000000000 d1.y=1.80000000000000000000 path=1.2
END
REMARK d1.x=-1.09000000000000000000 d1.y=1.95000000000000000000 path=1.3
END
REMARK d1.x=-1.22000000000000000000 d1.y=2.10000000000000000000 path=1.4
END
REMARK d1.x=-1.35000000000000000000 d1.y=2.25000000000000000000 path=1.5
END
  
 ARGread this single argument from the input rather than the atomic structure=path
pp: GEOMETRIC_PATHDistance along and from a path calculated using geometric formulas More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=pp_data  PROPERTYthe label of a value that contains the coordinates we are projecting these points onto=path_ref REFERENCElabels for actions that contain reference coordinates for each point on the path=pp_ref_d1_x,pp_ref_d1_y METRICthe method to use for computing the displacement vectors between the reference frames={DIFFERENCE}
pp_dispThe AVERAGE_PATH_DISPLACEMENT action with label pp_disp calculates the following quantities:
 Quantity   
 Type   
 Description  
pp_disp
matrix
matrix containing the average displacement between the trajectory and each of the landmarks that makes up the path: AVERAGE_PATH_DISPLACEMENTAccumulate the distances between the reference frames in the paths and the configurations visited More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=pp_data HALFLIFE the number of MD steps after which a previously measured path distance weighs only 50 percent in the average=-1 CLEAR the frequency with which to clear all the accumulated data=50 METRICthe method to use for computing the displacement vectors between the reference frames={DIFFERENCE} REFERENCElabels for actions that contain reference coordinates for each point on the path=pp_ref_d1_x,pp_ref_d1_y
REPARAMETERIZE_PATHTake an input path with frames that are not equally spaced and make the frames equally spaced More details DISPLACE_FRAMESlabel of an action that tells us how to displace the frames=pp_disp FIXED the frames in the path to fix=5,15 STRIDE the frequency with which to reparameterize the path=50 METRICthe method to use for computing the displacement vectors between the reference frames={DIFFERENCE}  REFERENCElabels for actions that contain reference coordinates for each point on the path=pp_ref_d1_x,pp_ref_d1_y
The REPARAMETERIZE_PATH action with label  calculates somethingDUMPPDBOutput PDB file. More details DESCRIPTIONthe title to use for your PDB output=PATH STRIDE the frequency with which the atoms should be output=50 FMTthe format that should be used to output real numbers in the title=%f FILEthe name of the file on which to output these quantities=out-path.pdb ARGthe values that are being output in the PDB file=pp_ref_d1_x,pp_ref_d1_y
# --- 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=d1.x,d1.y,pp.* FILEthe name of the file on which to output these quantities=colvar

The curved path here is defined using a series of points in a two dimensional space. Furthermore, the coordinates that these points should be projected at on the low dimensional path (the $i$ values in the equation for $s$ above) are specified in the path property of the input pdb file.

If you expand the shortcuts in the input above you can see how we use a GEOMETRIC_PATH shortcut to calculate our position along the path and distance from the path. In addition, we also collect information on the average displacement from the path using an AVERAGE_PATH_DISPLACEMENT so that we can update the path every step. During these update steps the reference points on the path are shifted by the values that are stored in the AVERAGE_PATH_DISPLACEMENT action. We then use the REPARAMETERIZE_PATH to ensure that the new set of reference points on the path are all equally spaced. After the adaption steps the new reference points are used when calculating are position on and distance from the reference path.

The input below illustrates how to the positions of atoms to define the adaptive path:

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

##SETTINGS INPUTFILES=regtest/trajectories/path_msd/all.pdb
p1bThe GEOMETRIC_PATH action with label p1b calculates the following quantities:
 Quantity   
 Type   
 Description  
p1b.s
scalar
the position on the path
p1b.z
scalar
the distance from the path: ADAPTIVE_PATHCompute path collective variables that adapt to the lowest free energy path connecting states A and B. 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/all.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/all.pdb
    
ATOM      1  CL  ALA     1      -3.171   0.295   2.045  1.00  1.00
ATOM      5  CLP ALA     1      -1.819  -0.143   1.679  1.00  1.00
ATOM      6  OL  ALA     1      -1.177  -0.889   2.401  1.00  1.00
ATOM      7  NL  ALA     1      -1.313   0.341   0.529  1.00  1.00
ATOM      8  HL  ALA     1      -1.845   0.961  -0.011  1.00  1.00
ATOM      9  CA  ALA     1      -0.003  -0.019   0.021  1.00  1.00
ATOM     10  HA  ALA     1       0.205  -1.051   0.259  1.00  1.00
ATOM     11  CB  ALA     1       0.009   0.135  -1.509  1.00  1.00
ATOM     15  CRP ALA     1       1.121   0.799   0.663  1.00  1.00
ATOM     16  OR  ALA     1       1.723   1.669   0.043  1.00  1.00
ATOM     17  NR  ALA     1       1.423   0.519   1.941  1.00  1.00
ATOM     18  HR  ALA     1       0.873  -0.161   2.413  1.00  1.00
ATOM     19  CR  ALA     1       2.477   1.187   2.675  1.00  1.00
END
FIXED
ATOM      1  CL  ALA     1      -3.175   0.365   2.024  1.00  1.00
ATOM      5  CLP ALA     1      -1.814  -0.106   1.685  1.00  1.00
ATOM      6  OL  ALA     1      -1.201  -0.849   2.425  1.00  1.00
ATOM      7  NL  ALA     1      -1.296   0.337   0.534  1.00  1.00
ATOM      8  HL  ALA     1      -1.807   0.951  -0.044  1.00  1.00
ATOM      9  CA  ALA     1       0.009  -0.067   0.033  1.00  1.00
ATOM     10  HA  ALA     1       0.175  -1.105   0.283  1.00  1.00
ATOM     11  CB  ALA     1       0.027   0.046  -1.501  1.00  1.00
ATOM     15  CRP ALA     1       1.149   0.725   0.654  1.00  1.00
ATOM     16  OR  ALA     1       1.835   1.491  -0.011  1.00  1.00
ATOM     17  NR  ALA     1       1.380   0.537   1.968  1.00  1.00
ATOM     18  HR  ALA     1       0.764  -0.060   2.461  1.00  1.00
ATOM     19  CR  ALA     1       2.431   1.195   2.683  1.00  1.00
END
ATOM      1  CL  ALA     1      -2.990   0.383   2.277  1.00  1.00
ATOM      5  CLP ALA     1      -1.664  -0.085   1.831  1.00  1.00
ATOM      6  OL  ALA     1      -0.987  -0.835   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.227   0.364   0.646  1.00  1.00
ATOM      8  HL  ALA     1      -1.798   0.982   0.124  1.00  1.00
ATOM      9  CA  ALA     1       0.026  -0.028   0.044  1.00  1.00
ATOM     10  HA  ALA     1       0.224  -1.060   0.284  1.00  1.00
ATOM     11  CB  ALA     1      -0.076   0.107  -1.483  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.776   0.577  1.00  1.00
ATOM     16  OR  ALA     1       1.900   1.463  -0.158  1.00  1.00
ATOM     17  NR  ALA     1       1.494   0.666   1.888  1.00  1.00
ATOM     18  HR  ALA     1       0.882   0.122   2.437  1.00  1.00
ATOM     19  CR  ALA     1       2.580   1.341   2.529  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.006   0.350   2.252  1.00  1.00
ATOM      5  CLP ALA     1      -1.680  -0.112   1.826  1.00  1.00
ATOM      6  OL  ALA     1      -1.025  -0.896   2.508  1.00  1.00
ATOM      7  NL  ALA     1      -1.220   0.368   0.654  1.00  1.00
ATOM      8  HL  ALA     1      -1.771   1.013   0.137  1.00  1.00
ATOM      9  CA  ALA     1       0.040  -0.029   0.062  1.00  1.00
ATOM     10  HA  ALA     1       0.210  -1.076   0.277  1.00  1.00
ATOM     11  CB  ALA     1      -0.066   0.148  -1.465  1.00  1.00
ATOM     15  CRP ALA     1       1.241   0.738   0.605  1.00  1.00
ATOM     16  OR  ALA     1       1.986   1.347  -0.125  1.00  1.00
ATOM     17  NR  ALA     1       1.446   0.694   1.940  1.00  1.00
ATOM     18  HR  ALA     1       0.796   0.210   2.481  1.00  1.00
ATOM     19  CR  ALA     1       2.544   1.350   2.582  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.002   0.343   2.271  1.00  1.00
ATOM      5  CLP ALA     1      -1.672  -0.125   1.828  1.00  1.00
ATOM      6  OL  ALA     1      -1.028  -0.942   2.486  1.00  1.00
ATOM      7  NL  ALA     1      -1.213   0.373   0.670  1.00  1.00
ATOM      8  HL  ALA     1      -1.752   1.033   0.169  1.00  1.00
ATOM      9  CA  ALA     1       0.041  -0.032   0.055  1.00  1.00
ATOM     10  HA  ALA     1       0.201  -1.079   0.245  1.00  1.00
ATOM     11  CB  ALA     1      -0.079   0.194  -1.466  1.00  1.00
ATOM     15  CRP ALA     1       1.257   0.720   0.601  1.00  1.00
ATOM     16  OR  ALA     1       2.057   1.240  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.422   0.730   1.942  1.00  1.00
ATOM     18  HR  ALA     1       0.740   0.303   2.500  1.00  1.00
ATOM     19  CR  ALA     1       2.528   1.373   2.598  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.144   1.457   1.417  1.00  1.00
ATOM      5  CLP ALA     1      -1.943   0.587   1.450  1.00  1.00
ATOM      6  OL  ALA     1      -1.588   0.028   2.480  1.00  1.00
ATOM      7  NL  ALA     1      -1.281   0.449   0.306  1.00  1.00
ATOM      8  HL  ALA     1      -1.578   0.914  -0.520  1.00  1.00
ATOM      9  CA  ALA     1      -0.132  -0.428   0.139  1.00  1.00
ATOM     10  HA  ALA     1      -0.264  -1.291   0.758  1.00  1.00
ATOM     11  CB  ALA     1      -0.066  -0.855  -1.329  1.00  1.00
ATOM     15  CRP ALA     1       1.193   0.220   0.554  1.00  1.00
ATOM     16  OR  ALA     1       2.195   0.098  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.224   0.872   1.737  1.00  1.00
ATOM     18  HR  ALA     1       0.399   0.943   2.273  1.00  1.00
ATOM     19  CR  ALA     1       2.413   1.511   2.254  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.441   1.453  1.00  1.00
ATOM      5  CLP ALA     1      -1.944   0.576   1.465  1.00  1.00
ATOM      6  OL  ALA     1      -1.587  -0.018   2.487  1.00  1.00
ATOM      7  NL  ALA     1      -1.274   0.465   0.322  1.00  1.00
ATOM      8  HL  ALA     1      -1.571   0.957  -0.486  1.00  1.00
ATOM      9  CA  ALA     1      -0.124  -0.418   0.135  1.00  1.00
ATOM     10  HA  ALA     1      -0.274  -1.304   0.729  1.00  1.00
ATOM     11  CB  ALA     1      -0.063  -0.813  -1.347  1.00  1.00
ATOM     15  CRP ALA     1       1.201   0.199   0.572  1.00  1.00
ATOM     16  OR  ALA     1       2.227   0.007  -0.072  1.00  1.00
ATOM     17  NR  ALA     1       1.215   0.910   1.709  1.00  1.00
ATOM     18  HR  ALA     1       0.369   1.020   2.200  1.00  1.00
ATOM     19  CR  ALA     1       2.393   1.536   2.237  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.420   1.442  1.00  1.00
ATOM      5  CLP ALA     1      -1.948   0.546   1.448  1.00  1.00
ATOM      6  OL  ALA     1      -1.618  -0.065   2.460  1.00  1.00
ATOM      7  NL  ALA     1      -1.255   0.469   0.311  1.00  1.00
ATOM      8  HL  ALA     1      -1.538   0.979  -0.490  1.00  1.00
ATOM      9  CA  ALA     1      -0.107  -0.412   0.124  1.00  1.00
ATOM     10  HA  ALA     1      -0.257  -1.312   0.685  1.00  1.00
ATOM     11  CB  ALA     1      -0.028  -0.770  -1.375  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.186   0.600  1.00  1.00
ATOM     16  OR  ALA     1       2.269  -0.069   0.026  1.00  1.00
ATOM     17  NR  ALA     1       1.193   0.966   1.687  1.00  1.00
ATOM     18  HR  ALA     1       0.333   1.114   2.120  1.00  1.00
ATOM     19  CR  ALA     1       2.377   1.589   2.240  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.110   1.698   0.880  1.00  1.00
ATOM      5  CLP ALA     1      -2.021   0.734   1.142  1.00  1.00
ATOM      6  OL  ALA     1      -1.859   0.257   2.258  1.00  1.00
ATOM      7  NL  ALA     1      -1.229   0.414   0.114  1.00  1.00
ATOM      8  HL  ALA     1      -1.371   0.826  -0.771  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.593   0.188  1.00  1.00
ATOM     10  HA  ALA     1      -0.481  -1.374   0.851  1.00  1.00
ATOM     11  CB  ALA     1       0.011  -1.180  -1.220  1.00  1.00
ATOM     15  CRP ALA     1       1.163  -0.060   0.716  1.00  1.00
ATOM     16  OR  ALA     1       2.227  -0.564   0.393  1.00  1.00
ATOM     17  NR  ALA     1       1.127   0.960   1.594  1.00  1.00
ATOM     18  HR  ALA     1       0.234   1.295   1.847  1.00  1.00
ATOM     19  CR  ALA     1       2.303   1.549   2.172  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.139   1.652   0.924  1.00  1.00
ATOM      5  CLP ALA     1      -2.039   0.698   1.169  1.00  1.00
ATOM      6  OL  ALA     1      -1.868   0.201   2.278  1.00  1.00
ATOM      7  NL  ALA     1      -1.239   0.411   0.139  1.00  1.00
ATOM      8  HL  ALA     1      -1.385   0.842  -0.737  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.574   0.193  1.00  1.00
ATOM     10  HA  ALA     1      -0.477  -1.381   0.833  1.00  1.00
ATOM     11  CB  ALA     1       0.029  -1.142  -1.231  1.00  1.00
ATOM     15  CRP ALA     1       1.162  -0.048   0.731  1.00  1.00
ATOM     16  OR  ALA     1       2.220  -0.597   0.472  1.00  1.00
ATOM     17  NR  ALA     1       1.122   1.024   1.537  1.00  1.00
ATOM     18  HR  ALA     1       0.233   1.395   1.752  1.00  1.00
ATOM     19  CR  ALA     1       2.300   1.629   2.102  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.706   1.088   0.468  1.00  1.00
ATOM      5  CLP ALA     1      -2.458   0.598   1.082  1.00  1.00
ATOM      6  OL  ALA     1      -2.390   0.404   2.277  1.00  1.00
ATOM      7  NL  ALA     1      -1.427   0.382   0.258  1.00  1.00
ATOM      8  HL  ALA     1      -1.513   0.559  -0.713  1.00  1.00
ATOM      9  CA  ALA     1      -0.157  -0.192   0.685  1.00  1.00
ATOM     10  HA  ALA     1      -0.343  -0.912   1.470  1.00  1.00
ATOM     11  CB  ALA     1       0.462  -0.936  -0.512  1.00  1.00
ATOM     15  CRP ALA     1       0.840   0.814   1.241  1.00  1.00
ATOM     16  OR  ALA     1       2.034   0.549   1.354  1.00  1.00
ATOM     17  NR  ALA     1       0.368   2.017   1.650  1.00  1.00
ATOM     18  HR  ALA     1      -0.613   2.169   1.589  1.00  1.00
ATOM     19  CR  ALA     1       1.215   3.044   2.195  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.699   1.173   0.487  1.00  1.00
ATOM      5  CLP ALA     1      -2.464   0.631   1.079  1.00  1.00
ATOM      6  OL  ALA     1      -2.402   0.386   2.275  1.00  1.00
ATOM      7  NL  ALA     1      -1.434   0.437   0.260  1.00  1.00
ATOM      8  HL  ALA     1      -1.516   0.652  -0.701  1.00  1.00
ATOM      9  CA  ALA     1      -0.174  -0.174   0.667  1.00  1.00
ATOM     10  HA  ALA     1      -0.377  -0.924   1.411  1.00  1.00
ATOM     11  CB  ALA     1       0.451  -0.859  -0.570  1.00  1.00
ATOM     15  CRP ALA     1       0.839   0.801   1.280  1.00  1.00
ATOM     16  OR  ALA     1       1.999   0.474   1.468  1.00  1.00
ATOM     17  NR  ALA     1       0.404   2.024   1.627  1.00  1.00
ATOM     18  HR  ALA     1      -0.565   2.225   1.505  1.00  1.00
ATOM     19  CR  ALA     1       1.262   3.025   2.214  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.653   0.990   1.121  1.00  1.00
ATOM      5  CLP ALA     1      -2.321   0.364   1.249  1.00  1.00
ATOM      6  OL  ALA     1      -2.006  -0.222   2.265  1.00  1.00
ATOM      7  NL  ALA     1      -1.498   0.501   0.205  1.00  1.00
ATOM      8  HL  ALA     1      -1.794   0.978  -0.603  1.00  1.00
ATOM      9  CA  ALA     1      -0.190  -0.127   0.128  1.00  1.00
ATOM     10  HA  ALA     1      -0.216  -1.086   0.627  1.00  1.00
ATOM     11  CB  ALA     1       0.159  -0.359  -1.359  1.00  1.00
ATOM     15  CRP ALA     1       0.933   0.668   0.793  1.00  1.00
ATOM     16  OR  ALA     1       2.107   0.313   0.705  1.00  1.00
ATOM     17  NR  ALA     1       0.604   1.770   1.498  1.00  1.00
ATOM     18  HR  ALA     1      -0.359   1.986   1.593  1.00  1.00
ATOM     19  CR  ALA     1       1.573   2.595   2.158  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.641   0.954   1.179  1.00  1.00
ATOM      5  CLP ALA     1      -2.294   0.335   1.290  1.00  1.00
ATOM      6  OL  ALA     1      -1.964  -0.273   2.288  1.00  1.00
ATOM      7  NL  ALA     1      -1.485   0.499   0.235  1.00  1.00
ATOM      8  HL  ALA     1      -1.803   0.995  -0.564  1.00  1.00
ATOM      9  CA  ALA     1      -0.175  -0.118   0.130  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.077   0.601  1.00  1.00
ATOM     11  CB  ALA     1       0.162  -0.300  -1.355  1.00  1.00
ATOM     15  CRP ALA     1       0.952   0.671   0.815  1.00  1.00
ATOM     16  OR  ALA     1       2.104   0.260   0.791  1.00  1.00
ATOM     17  NR  ALA     1       0.633   1.808   1.450  1.00  1.00
ATOM     18  HR  ALA     1      -0.328   2.065   1.503  1.00  1.00
ATOM     19  CR  ALA     1       1.608   2.627   2.129  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.635   0.925   1.244  1.00  1.00
ATOM      5  CLP ALA     1      -2.297   0.305   1.309  1.00  1.00
ATOM      6  OL  ALA     1      -1.941  -0.334   2.290  1.00  1.00
ATOM      7  NL  ALA     1      -1.500   0.490   0.251  1.00  1.00
ATOM      8  HL  ALA     1      -1.827   1.009  -0.537  1.00  1.00
ATOM      9  CA  ALA     1      -0.178  -0.110   0.119  1.00  1.00
ATOM     10  HA  ALA     1      -0.205  -1.094   0.536  1.00  1.00
ATOM     11  CB  ALA     1       0.147  -0.217  -1.379  1.00  1.00
ATOM     15  CRP ALA     1       0.943   0.643   0.832  1.00  1.00
ATOM     16  OR  ALA     1       2.074   0.198   0.871  1.00  1.00
ATOM     17  NR  ALA     1       0.637   1.821   1.423  1.00  1.00
ATOM     18  HR  ALA     1      -0.311   2.123   1.418  1.00  1.00
ATOM     19  CR  ALA     1       1.602   2.629   2.109  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.632   0.856   1.331  1.00  1.00
ATOM      5  CLP ALA     1      -2.282   0.250   1.355  1.00  1.00
ATOM      6  OL  ALA     1      -1.906  -0.403   2.301  1.00  1.00
ATOM      7  NL  ALA     1      -1.515   0.478   0.275  1.00  1.00
ATOM      8  HL  ALA     1      -1.860   0.990  -0.485  1.00  1.00
ATOM      9  CA  ALA     1      -0.192  -0.105   0.098  1.00  1.00
ATOM     10  HA  ALA     1      -0.204  -1.121   0.473  1.00  1.00
ATOM     11  CB  ALA     1       0.129  -0.136  -1.408  1.00  1.00
ATOM     15  CRP ALA     1       0.931   0.615   0.844  1.00  1.00
ATOM     16  OR  ALA     1       2.043   0.122   0.934  1.00  1.00
ATOM     17  NR  ALA     1       0.651   1.819   1.388  1.00  1.00
ATOM     18  HR  ALA     1      -0.283   2.155   1.349  1.00  1.00
ATOM     19  CR  ALA     1       1.624   2.595   2.115  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.628   0.823   1.358  1.00  1.00
ATOM      5  CLP ALA     1      -2.277   0.241   1.370  1.00  1.00
ATOM      6  OL  ALA     1      -1.871  -0.396   2.325  1.00  1.00
ATOM      7  NL  ALA     1      -1.525   0.469   0.284  1.00  1.00
ATOM      8  HL  ALA     1      -1.898   0.970  -0.482  1.00  1.00
ATOM      9  CA  ALA     1      -0.195  -0.094   0.086  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.122   0.423  1.00  1.00
ATOM     11  CB  ALA     1       0.146  -0.058  -1.413  1.00  1.00
ATOM     15  CRP ALA     1       0.919   0.599   0.874  1.00  1.00
ATOM     16  OR  ALA     1       1.997   0.065   1.039  1.00  1.00
ATOM     17  NR  ALA     1       0.655   1.830   1.373  1.00  1.00
ATOM     18  HR  ALA     1      -0.248   2.200   1.261  1.00  1.00
ATOM     19  CR  ALA     1       1.625   2.581   2.124  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.539   0.055   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -2.117  -0.208   1.378  1.00  1.00
ATOM      6  OL  ALA     1      -1.453  -0.902   2.125  1.00  1.00
ATOM      7  NL  ALA     1      -1.602   0.351   0.289  1.00  1.00
ATOM      8  HL  ALA     1      -2.185   0.875  -0.310  1.00  1.00
ATOM      9  CA  ALA     1      -0.243   0.129  -0.186  1.00  1.00
ATOM     10  HA  ALA     1      -0.041  -0.924  -0.159  1.00  1.00
ATOM     11  CB  ALA     1      -0.153   0.625  -1.651  1.00  1.00
ATOM     15  CRP ALA     1       0.852   0.806   0.637  1.00  1.00
ATOM     16  OR  ALA     1       2.007   0.400   0.594  1.00  1.00
ATOM     17  NR  ALA     1       0.508   1.855   1.401  1.00  1.00
ATOM     18  HR  ALA     1      -0.445   2.112   1.454  1.00  1.00
ATOM     19  CR  ALA     1       1.460   2.569   2.226  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.578   0.084   1.603  1.00  1.00
ATOM      5  CLP ALA     1      -2.140  -0.156   1.375  1.00  1.00
ATOM      6  OL  ALA     1      -1.473  -0.732   2.197  1.00  1.00
ATOM      7  NL  ALA     1      -1.623   0.335   0.237  1.00  1.00
ATOM      8  HL  ALA     1      -2.220   0.753  -0.416  1.00  1.00
ATOM      9  CA  ALA     1      -0.253   0.120  -0.195  1.00  1.00
ATOM     10  HA  ALA     1      -0.048  -0.931  -0.153  1.00  1.00
ATOM     11  CB  ALA     1      -0.128   0.612  -1.663  1.00  1.00
ATOM     15  CRP ALA     1       0.823   0.801   0.637  1.00  1.00
ATOM     16  OR  ALA     1       1.969   0.367   0.665  1.00  1.00
ATOM     17  NR  ALA     1       0.477   1.912   1.333  1.00  1.00
ATOM     18  HR  ALA     1      -0.468   2.199   1.317  1.00  1.00
ATOM     19  CR  ALA     1       1.410   2.627   2.163  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.113   1.661   1.504  1.00  1.00
ATOM      5  CLP ALA     1      -1.769   1.059   1.566  1.00  1.00
ATOM      6  OL  ALA     1      -1.201   0.940   2.629  1.00  1.00
ATOM      7  NL  ALA     1      -1.219   0.714   0.392  1.00  1.00
ATOM      8  HL  ALA     1      -1.742   0.797  -0.435  1.00  1.00
ATOM      9  CA  ALA     1       0.058   0.023   0.242  1.00  1.00
ATOM     10  HA  ALA     1      -0.001  -0.896   0.782  1.00  1.00
ATOM     11  CB  ALA     1       0.235  -0.295  -1.249  1.00  1.00
ATOM     15  CRP ALA     1       1.299   0.757   0.745  1.00  1.00
ATOM     16  OR  ALA     1       2.276   0.138   1.135  1.00  1.00
ATOM     17  NR  ALA     1       1.277   2.102   0.736  1.00  1.00
ATOM     18  HR  ALA     1       0.447   2.567   0.458  1.00  1.00
ATOM     19  CR  ALA     1       2.391   2.896   1.191  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.089   1.850   1.546  1.00  1.00
ATOM      5  CLP ALA     1      -1.667   1.457   1.629  1.00  1.00
ATOM      6  OL  ALA     1      -0.974   1.868   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.204   0.683   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -1.844   0.360  -0.021  1.00  1.00
ATOM      9  CA  ALA     1       0.126   0.105   0.564  1.00  1.00
ATOM     10  HA  ALA     1       0.239  -0.555   1.391  1.00  1.00
ATOM     11  CB  ALA     1       0.215  -0.722  -0.739  1.00  1.00
ATOM     15  CRP ALA     1       1.311   1.068   0.623  1.00  1.00
ATOM     16  OR  ALA     1       2.369   0.726   1.149  1.00  1.00
ATOM     17  NR  ALA     1       1.156   2.292   0.077  1.00  1.00
ATOM     18  HR  ALA     1       0.273   2.549  -0.285  1.00  1.00
ATOM     19  CR  ALA     1       2.201   3.277   0.107  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.102   1.775   1.619  1.00  1.00
ATOM      5  CLP ALA     1      -1.661   1.466   1.659  1.00  1.00
ATOM      6  OL  ALA     1      -0.945   1.961   2.476  1.00  1.00
ATOM      7  NL  ALA     1      -1.205   0.663   0.688  1.00  1.00
ATOM      8  HL  ALA     1      -1.854   0.269   0.091  1.00  1.00
ATOM      9  CA  ALA     1       0.147   0.134   0.561  1.00  1.00
ATOM     10  HA  ALA     1       0.300  -0.545   1.355  1.00  1.00
ATOM     11  CB  ALA     1       0.237  -0.632  -0.776  1.00  1.00
ATOM     15  CRP ALA     1       1.306   1.133   0.628  1.00  1.00
ATOM     16  OR  ALA     1       2.361   0.819   1.176  1.00  1.00
ATOM     17  NR  ALA     1       1.129   2.345   0.068  1.00  1.00
ATOM     18  HR  ALA     1       0.252   2.577  -0.315  1.00  1.00
ATOM     19  CR  ALA     1       2.150   3.364   0.108  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.137   1.689   1.564  1.00  1.00
ATOM      5  CLP ALA     1      -1.674   1.466   1.595  1.00  1.00
ATOM      6  OL  ALA     1      -0.991   2.041   2.377  1.00  1.00
ATOM      7  NL  ALA     1      -1.178   0.640   0.664  1.00  1.00
ATOM      8  HL  ALA     1      -1.829   0.190   0.106  1.00  1.00
ATOM      9  CA  ALA     1       0.192   0.170   0.547  1.00  1.00
ATOM     10  HA  ALA     1       0.347  -0.550   1.313  1.00  1.00
ATOM     11  CB  ALA     1       0.333  -0.536  -0.821  1.00  1.00
ATOM     15  CRP ALA     1       1.325   1.194   0.686  1.00  1.00
ATOM     16  OR  ALA     1       2.348   0.906   1.293  1.00  1.00
ATOM     17  NR  ALA     1       1.165   2.398   0.103  1.00  1.00
ATOM     18  HR  ALA     1       0.311   2.617  -0.339  1.00  1.00
ATOM     19  CR  ALA     1       2.173   3.424   0.206  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.342   1.726   1.297  1.00  1.00
ATOM      5  CLP ALA     1      -1.882   1.644   1.449  1.00  1.00
ATOM      6  OL  ALA     1      -1.296   2.423   2.124  1.00  1.00
ATOM      7  NL  ALA     1      -1.259   0.684   0.740  1.00  1.00
ATOM      8  HL  ALA     1      -1.839   0.091   0.256  1.00  1.00
ATOM      9  CA  ALA     1       0.138   0.295   0.784  1.00  1.00
ATOM     10  HA  ALA     1       0.267  -0.321   1.638  1.00  1.00
ATOM     11  CB  ALA     1       0.437  -0.541  -0.481  1.00  1.00
ATOM     15  CRP ALA     1       1.207   1.385   0.899  1.00  1.00
ATOM     16  OR  ALA     1       2.160   1.248   1.674  1.00  1.00
ATOM     17  NR  ALA     1       1.092   2.478   0.129  1.00  1.00
ATOM     18  HR  ALA     1       0.291   2.586  -0.440  1.00  1.00
ATOM     19  CR  ALA     1       2.044   3.567   0.190  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.361   1.726   1.315  1.00  1.00
ATOM      5  CLP ALA     1      -1.890   1.687   1.423  1.00  1.00
ATOM      6  OL  ALA     1      -1.302   2.522   2.029  1.00  1.00
ATOM      7  NL  ALA     1      -1.285   0.691   0.757  1.00  1.00
ATOM      8  HL  ALA     1      -1.865   0.049   0.326  1.00  1.00
ATOM      9  CA  ALA     1       0.123   0.321   0.749  1.00  1.00
ATOM     10  HA  ALA     1       0.270  -0.331   1.585  1.00  1.00
ATOM     11  CB  ALA     1       0.408  -0.470  -0.534  1.00  1.00
ATOM     15  CRP ALA     1       1.192   1.410   0.900  1.00  1.00
ATOM     16  OR  ALA     1       2.114   1.273   1.701  1.00  1.00
ATOM     17  NR  ALA     1       1.111   2.493   0.112  1.00  1.00
ATOM     18  HR  ALA     1       0.326   2.609  -0.490  1.00  1.00
ATOM     19  CR  ALA     1       2.068   3.578   0.188  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.419   1.747   1.251  1.00  1.00
ATOM      5  CLP ALA     1      -1.947   1.630   1.371  1.00  1.00
ATOM      6  OL  ALA     1      -1.331   2.379   2.060  1.00  1.00
ATOM      7  NL  ALA     1      -1.380   0.668   0.616  1.00  1.00
ATOM      8  HL  ALA     1      -1.992   0.115   0.104  1.00  1.00
ATOM      9  CA  ALA     1       0.007   0.227   0.571  1.00  1.00
ATOM     10  HA  ALA     1       0.086  -0.578   1.262  1.00  1.00
ATOM     11  CB  ALA     1       0.288  -0.306  -0.835  1.00  1.00
ATOM     15  CRP ALA     1       1.132   1.190   0.974  1.00  1.00
ATOM     16  OR  ALA     1       1.974   0.858   1.808  1.00  1.00
ATOM     17  NR  ALA     1       1.199   2.390   0.352  1.00  1.00
ATOM     18  HR  ALA     1       0.482   2.643  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.218   3.363   0.657  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.430   1.748   1.261  1.00  1.00
ATOM      5  CLP ALA     1      -1.958   1.650   1.340  1.00  1.00
ATOM      6  OL  ALA     1      -1.333   2.471   1.961  1.00  1.00
ATOM      7  NL  ALA     1      -1.392   0.653   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -2.018   0.061   0.177  1.00  1.00
ATOM      9  CA  ALA     1      -0.005   0.219   0.569  1.00  1.00
ATOM     10  HA  ALA     1       0.083  -0.615   1.230  1.00  1.00
ATOM     11  CB  ALA     1       0.266  -0.275  -0.863  1.00  1.00
ATOM     15  CRP ALA     1       1.126   1.166   0.993  1.00  1.00
ATOM     16  OR  ALA     1       1.918   0.834   1.868  1.00  1.00
ATOM     17  NR  ALA     1       1.248   2.346   0.359  1.00  1.00
ATOM     18  HR  ALA     1       0.548   2.609  -0.299  1.00  1.00
ATOM     19  CR  ALA     1       2.271   3.308   0.675  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.438   1.702   1.306  1.00  1.00
ATOM      5  CLP ALA     1      -1.962   1.659   1.317  1.00  1.00
ATOM      6  OL  ALA     1      -1.332   2.532   1.870  1.00  1.00
ATOM      7  NL  ALA     1      -1.406   0.632   0.671  1.00  1.00
ATOM      8  HL  ALA     1      -2.029   0.002   0.252  1.00  1.00
ATOM      9  CA  ALA     1      -0.007   0.228   0.554  1.00  1.00
ATOM     10  HA  ALA     1       0.103  -0.631   1.184  1.00  1.00
ATOM     11  CB  ALA     1       0.255  -0.224  -0.899  1.00  1.00
ATOM     15  CRP ALA     1       1.124   1.169   1.002  1.00  1.00
ATOM     16  OR  ALA     1       1.889   0.829   1.901  1.00  1.00
ATOM     17  NR  ALA     1       1.265   2.342   0.365  1.00  1.00
ATOM     18  HR  ALA     1       0.590   2.614  -0.306  1.00  1.00
ATOM     19  CR  ALA     1       2.313   3.280   0.698  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.441   1.677   1.342  1.00  1.00
ATOM      5  CLP ALA     1      -1.971   1.666   1.304  1.00  1.00
ATOM      6  OL  ALA     1      -1.348   2.594   1.774  1.00  1.00
ATOM      7  NL  ALA     1      -1.408   0.602   0.696  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.062   0.329  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.235   0.538  1.00  1.00
ATOM     10  HA  ALA     1       0.114  -0.660   1.127  1.00  1.00
ATOM     11  CB  ALA     1       0.223  -0.161  -0.935  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.153   1.020  1.00  1.00
ATOM     16  OR  ALA     1       1.857   0.813   1.931  1.00  1.00
ATOM     17  NR  ALA     1       1.290   2.335   0.385  1.00  1.00
ATOM     18  HR  ALA     1       0.632   2.617  -0.298  1.00  1.00
ATOM     19  CR  ALA     1       2.337   3.252   0.749  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.443   1.670   1.352  1.00  1.00
ATOM      5  CLP ALA     1      -1.973   1.670   1.295  1.00  1.00
ATOM      6  OL  ALA     1      -1.351   2.609   1.744  1.00  1.00
ATOM      7  NL  ALA     1      -1.409   0.597   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.076   0.355  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.237   0.533  1.00  1.00
ATOM     10  HA  ALA     1       0.119  -0.663   1.113  1.00  1.00
ATOM     11  CB  ALA     1       0.217  -0.147  -0.945  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.152   1.023  1.00  1.00
ATOM     16  OR  ALA     1       1.849   0.808   1.938  1.00  1.00
ATOM     17  NR  ALA     1       1.296   2.334   0.388  1.00  1.00
ATOM     18  HR  ALA     1       0.638   2.620  -0.293  1.00  1.00
ATOM     19  CR  ALA     1       2.342   3.249   0.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.451   1.630   1.422  1.00  1.00
ATOM      5  CLP ALA     1      -1.983   1.689   1.248  1.00  1.00
ATOM      6  OL  ALA     1      -1.374   2.689   1.550  1.00  1.00
ATOM      7  NL  ALA     1      -1.421   0.569   0.756  1.00  1.00
ATOM      8  HL  ALA     1      -2.045  -0.151   0.513  1.00  1.00
ATOM      9  CA  ALA     1      -0.017   0.248   0.499  1.00  1.00
ATOM     10  HA  ALA     1       0.149  -0.681   1.023  1.00  1.00
ATOM     11  CB  ALA     1       0.171  -0.057  -0.999  1.00  1.00
ATOM     15  CRP ALA     1       1.111   1.147   1.033  1.00  1.00
ATOM     16  OR  ALA     1       1.807   0.781   1.969  1.00  1.00
ATOM     17  NR  ALA     1       1.327   2.329   0.410  1.00  1.00
ATOM     18  HR  ALA     1       0.679   2.635  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.372   3.237   0.799  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.331   1.449   1.617  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.399   1.408  1.00  1.00
ATOM      6  OL  ALA     1      -1.169   2.255   1.904  1.00  1.00
ATOM      7  NL  ALA     1      -1.424   0.371   0.676  1.00  1.00
ATOM      8  HL  ALA     1      -2.118  -0.203   0.289  1.00  1.00
ATOM      9  CA  ALA     1      -0.062   0.001   0.310  1.00  1.00
ATOM     10  HA  ALA     1      -0.008  -1.054   0.497  1.00  1.00
ATOM     11  CB  ALA     1       0.131   0.162  -1.216  1.00  1.00
ATOM     15  CRP ALA     1       1.142   0.546   1.099  1.00  1.00
ATOM     16  OR  ALA     1       1.741  -0.171   1.894  1.00  1.00
ATOM     17  NR  ALA     1       1.537   1.815   0.864  1.00  1.00
ATOM     18  HR  ALA     1       0.963   2.391   0.297  1.00  1.00
ATOM     19  CR  ALA     1       2.669   2.426   1.513  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.321   1.436   1.650  1.00  1.00
ATOM      5  CLP ALA     1      -1.870   1.422   1.372  1.00  1.00
ATOM      6  OL  ALA     1      -1.182   2.323   1.789  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.347   0.697  1.00  1.00
ATOM      8  HL  ALA     1      -2.106  -0.263   0.374  1.00  1.00
ATOM      9  CA  ALA     1      -0.057   0.008   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.002  -1.051   0.446  1.00  1.00
ATOM     11  CB  ALA     1       0.113   0.213  -1.212  1.00  1.00
ATOM     15  CRP ALA     1       1.139   0.538   1.102  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.196   1.881  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.803   0.879  1.00  1.00
ATOM     18  HR  ALA     1       0.972   2.397   0.326  1.00  1.00
ATOM     19  CR  ALA     1       2.672   2.407   1.539  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.318   1.434   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -1.871   1.426   1.363  1.00  1.00
ATOM      6  OL  ALA     1      -1.186   2.341   1.756  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.343   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.101  -0.279   0.398  1.00  1.00
ATOM      9  CA  ALA     1      -0.058   0.010   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.005  -1.051   0.433  1.00  1.00
ATOM     11  CB  ALA     1       0.109   0.227  -1.215  1.00  1.00
ATOM     15  CRP ALA     1       1.138   0.536   1.100  1.00  1.00
ATOM     16  OR  ALA     1       1.723  -0.202   1.878  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.802   0.887  1.00  1.00
ATOM     18  HR  ALA     1       0.970   2.398   0.335  1.00  1.00
ATOM     19  CR  ALA     1       2.675   2.402   1.547  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.297   1.417   1.700  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.437   1.310  1.00  1.00
ATOM      6  OL  ALA     1      -1.214   2.432   1.560  1.00  1.00
ATOM      7  NL  ALA     1      -1.412   0.320   0.746  1.00  1.00
ATOM      8  HL  ALA     1      -2.060  -0.372   0.544  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.025   0.282  1.00  1.00
ATOM     10  HA  ALA     1       0.023  -1.051   0.357  1.00  1.00
ATOM     11  CB  ALA     1       0.071   0.308  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.141   0.510   1.103  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.245   1.863  1.00  1.00
ATOM     17  NR  ALA     1       1.541   1.794   0.938  1.00  1.00
ATOM     18  HR  ALA     1       0.957   2.397   0.401  1.00  1.00
ATOM     19  CR  ALA     1       2.683   2.371   1.604  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.283   1.421   1.730  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.449   1.277  1.00  1.00
ATOM      6  OL  ALA     1      -1.222   2.476   1.436  1.00  1.00
ATOM      7  NL  ALA     1      -1.405   0.299   0.773  1.00  1.00
ATOM      8  HL  ALA     1      -2.034  -0.422   0.640  1.00  1.00
ATOM      9  CA  ALA     1      -0.063   0.028   0.272  1.00  1.00
ATOM     10  HA  ALA     1       0.015  -1.050   0.307  1.00  1.00
ATOM     11  CB  ALA     1       0.057   0.364  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.134   0.492   1.093  1.00  1.00
ATOM     16  OR  ALA     1       1.729  -0.288   1.825  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.779   0.976  1.00  1.00
ATOM     18  HR  ALA     1       0.945   2.388   0.456  1.00  1.00
ATOM     19  CR  ALA     1       2.682   2.335   1.653  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.265   1.435   1.760  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.457   1.257  1.00  1.00
ATOM      6  OL  ALA     1      -1.229   2.500   1.343  1.00  1.00
ATOM      7  NL  ALA     1      -1.398   0.292   0.802  1.00  1.00
ATOM      8  HL  ALA     1      -2.014  -0.454   0.728  1.00  1.00
ATOM      9  CA  ALA     1      -0.067   0.024   0.264  1.00  1.00
ATOM     10  HA  ALA     1       0.011  -1.049   0.257  1.00  1.00
ATOM     11  CB  ALA     1       0.028   0.426  -1.206  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.464   1.092  1.00  1.00
ATOM     16  OR  ALA     1       1.748  -0.346   1.781  1.00  1.00
ATOM     17  NR  ALA     1       1.532   1.754   1.029  1.00  1.00
ATOM     18  HR  ALA     1       0.931   2.385   0.536  1.00  1.00
ATOM     19  CR  ALA     1       2.676   2.280   1.721  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.236   1.453   1.772  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.473   1.217  1.00  1.00
ATOM      6  OL  ALA     1      -1.244   2.522   1.222  1.00  1.00
ATOM      7  NL  ALA     1      -1.388   0.292   0.824  1.00  1.00
ATOM      8  HL  ALA     1      -1.982  -0.485   0.827  1.00  1.00
ATOM      9  CA  ALA     1      -0.066   0.031   0.248  1.00  1.00
ATOM     10  HA  ALA     1       0.018  -1.048   0.230  1.00  1.00
ATOM     11  CB  ALA     1       0.011   0.464  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.452   1.088  1.00  1.00
ATOM     16  OR  ALA     1       1.767  -0.373   1.737  1.00  1.00
ATOM     17  NR  ALA     1       1.517   1.749   1.061  1.00  1.00
ATOM     18  HR  ALA     1       0.906   2.387   0.586  1.00  1.00
ATOM     19  CR  ALA     1       2.660   2.262   1.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.225   1.461   1.784  1.00  1.00
ATOM      5  CLP ALA     1      -1.878   1.466   1.191  1.00  1.00
ATOM      6  OL  ALA     1      -1.276   2.527   1.106  1.00  1.00
ATOM      7  NL  ALA     1      -1.375   0.274   0.839  1.00  1.00
ATOM      8  HL  ALA     1      -1.947  -0.517   0.921  1.00  1.00
ATOM      9  CA  ALA     1      -0.077   0.024   0.236  1.00  1.00
ATOM     10  HA  ALA     1       0.009  -1.048   0.194  1.00  1.00
ATOM     11  CB  ALA     1      -0.004   0.503  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.436   1.066  1.00  1.00
ATOM     16  OR  ALA     1       1.800  -0.403   1.678  1.00  1.00
ATOM     17  NR  ALA     1       1.483   1.736   1.091  1.00  1.00
ATOM     18  HR  ALA     1       0.861   2.388   0.647  1.00  1.00
ATOM     19  CR  ALA     1       2.642   2.246   1.792  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.212   1.465   1.797  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.470   1.168  1.00  1.00
ATOM      6  OL  ALA     1      -1.286   2.526   1.008  1.00  1.00
ATOM      7  NL  ALA     1      -1.363   0.265   0.860  1.00  1.00
ATOM      8  HL  ALA     1      -1.914  -0.534   1.016  1.00  1.00
ATOM      9  CA  ALA     1      -0.074   0.012   0.232  1.00  1.00
ATOM     10  HA  ALA     1       0.001  -1.058   0.173  1.00  1.00
ATOM     11  CB  ALA     1      -0.020   0.528  -1.210  1.00  1.00
ATOM     15  CRP ALA     1       1.147   0.408   1.060  1.00  1.00
ATOM     16  OR  ALA     1       1.827  -0.445   1.625  1.00  1.00
ATOM     17  NR  ALA     1       1.461   1.721   1.140  1.00  1.00
ATOM     18  HR  ALA     1       0.821   2.361   0.731  1.00  1.00
ATOM     19  CR  ALA     1       2.614   2.214   1.845  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.185   1.487   1.790  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.480   1.139  1.00  1.00
ATOM      6  OL  ALA     1      -1.293   2.532   0.896  1.00  1.00
ATOM      7  NL  ALA     1      -1.349   0.268   0.862  1.00  1.00
ATOM      8  HL  ALA     1      -1.881  -0.527   1.095  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.013   0.226  1.00  1.00
ATOM     10  HA  ALA     1      -0.006  -1.063   0.151  1.00  1.00
ATOM     11  CB  ALA     1      -0.019   0.539  -1.224  1.00  1.00
ATOM     15  CRP ALA     1       1.170   0.398   1.031  1.00  1.00
ATOM     16  OR  ALA     1       1.871  -0.463   1.540  1.00  1.00
ATOM     17  NR  ALA     1       1.447   1.706   1.159  1.00  1.00
ATOM     18  HR  ALA     1       0.788   2.362   0.800  1.00  1.00
ATOM     19  CR  ALA     1       2.602   2.205   1.868  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.257   1.605   1.105  1.00  1.00
ATOM      5  CLP ALA     1      -1.941   1.459   0.447  1.00  1.00
ATOM      6  OL  ALA     1      -1.481   2.369  -0.223  1.00  1.00
ATOM      7  NL  ALA     1      -1.303   0.291   0.647  1.00  1.00
ATOM      8  HL  ALA     1      -1.743  -0.379   1.229  1.00  1.00
ATOM      9  CA  ALA     1      -0.011  -0.077   0.099  1.00  1.00
ATOM     10  HA  ALA     1       0.155  -1.099   0.417  1.00  1.00
ATOM     11  CB  ALA     1       0.001  -0.097  -1.439  1.00  1.00
ATOM     15  CRP ALA     1       1.191   0.673   0.683  1.00  1.00
ATOM     16  OR  ALA     1       2.015   0.103   1.375  1.00  1.00
ATOM     17  NR  ALA     1       1.303   1.983   0.393  1.00  1.00
ATOM     18  HR  ALA     1       0.553   2.411  -0.109  1.00  1.00
ATOM     19  CR  ALA     1       2.395   2.811   0.843  1.00  1.00
END
FIXED
  
 FIXEDthe positions in the list of input frames of the two path nodes whose positions remain fixed during the path optimization=1,42 UPDATEthe frequency with which the path should be updated=1000 WFILEfile on which to write out the path=out-path.pdb WSTRIDE frequency with which to write out the path=20000
p1b: ADAPTIVE_PATHCompute path collective variables that adapt to the lowest free energy path connecting states A and B. 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/all.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/all.pdb
    
ATOM      1  CL  ALA     1      -3.171   0.295   2.045  1.00  1.00
ATOM      5  CLP ALA     1      -1.819  -0.143   1.679  1.00  1.00
ATOM      6  OL  ALA     1      -1.177  -0.889   2.401  1.00  1.00
ATOM      7  NL  ALA     1      -1.313   0.341   0.529  1.00  1.00
ATOM      8  HL  ALA     1      -1.845   0.961  -0.011  1.00  1.00
ATOM      9  CA  ALA     1      -0.003  -0.019   0.021  1.00  1.00
ATOM     10  HA  ALA     1       0.205  -1.051   0.259  1.00  1.00
ATOM     11  CB  ALA     1       0.009   0.135  -1.509  1.00  1.00
ATOM     15  CRP ALA     1       1.121   0.799   0.663  1.00  1.00
ATOM     16  OR  ALA     1       1.723   1.669   0.043  1.00  1.00
ATOM     17  NR  ALA     1       1.423   0.519   1.941  1.00  1.00
ATOM     18  HR  ALA     1       0.873  -0.161   2.413  1.00  1.00
ATOM     19  CR  ALA     1       2.477   1.187   2.675  1.00  1.00
END
FIXED
ATOM      1  CL  ALA     1      -3.175   0.365   2.024  1.00  1.00
ATOM      5  CLP ALA     1      -1.814  -0.106   1.685  1.00  1.00
ATOM      6  OL  ALA     1      -1.201  -0.849   2.425  1.00  1.00
ATOM      7  NL  ALA     1      -1.296   0.337   0.534  1.00  1.00
ATOM      8  HL  ALA     1      -1.807   0.951  -0.044  1.00  1.00
ATOM      9  CA  ALA     1       0.009  -0.067   0.033  1.00  1.00
ATOM     10  HA  ALA     1       0.175  -1.105   0.283  1.00  1.00
ATOM     11  CB  ALA     1       0.027   0.046  -1.501  1.00  1.00
ATOM     15  CRP ALA     1       1.149   0.725   0.654  1.00  1.00
ATOM     16  OR  ALA     1       1.835   1.491  -0.011  1.00  1.00
ATOM     17  NR  ALA     1       1.380   0.537   1.968  1.00  1.00
ATOM     18  HR  ALA     1       0.764  -0.060   2.461  1.00  1.00
ATOM     19  CR  ALA     1       2.431   1.195   2.683  1.00  1.00
END
ATOM      1  CL  ALA     1      -2.990   0.383   2.277  1.00  1.00
ATOM      5  CLP ALA     1      -1.664  -0.085   1.831  1.00  1.00
ATOM      6  OL  ALA     1      -0.987  -0.835   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.227   0.364   0.646  1.00  1.00
ATOM      8  HL  ALA     1      -1.798   0.982   0.124  1.00  1.00
ATOM      9  CA  ALA     1       0.026  -0.028   0.044  1.00  1.00
ATOM     10  HA  ALA     1       0.224  -1.060   0.284  1.00  1.00
ATOM     11  CB  ALA     1      -0.076   0.107  -1.483  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.776   0.577  1.00  1.00
ATOM     16  OR  ALA     1       1.900   1.463  -0.158  1.00  1.00
ATOM     17  NR  ALA     1       1.494   0.666   1.888  1.00  1.00
ATOM     18  HR  ALA     1       0.882   0.122   2.437  1.00  1.00
ATOM     19  CR  ALA     1       2.580   1.341   2.529  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.006   0.350   2.252  1.00  1.00
ATOM      5  CLP ALA     1      -1.680  -0.112   1.826  1.00  1.00
ATOM      6  OL  ALA     1      -1.025  -0.896   2.508  1.00  1.00
ATOM      7  NL  ALA     1      -1.220   0.368   0.654  1.00  1.00
ATOM      8  HL  ALA     1      -1.771   1.013   0.137  1.00  1.00
ATOM      9  CA  ALA     1       0.040  -0.029   0.062  1.00  1.00
ATOM     10  HA  ALA     1       0.210  -1.076   0.277  1.00  1.00
ATOM     11  CB  ALA     1      -0.066   0.148  -1.465  1.00  1.00
ATOM     15  CRP ALA     1       1.241   0.738   0.605  1.00  1.00
ATOM     16  OR  ALA     1       1.986   1.347  -0.125  1.00  1.00
ATOM     17  NR  ALA     1       1.446   0.694   1.940  1.00  1.00
ATOM     18  HR  ALA     1       0.796   0.210   2.481  1.00  1.00
ATOM     19  CR  ALA     1       2.544   1.350   2.582  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.002   0.343   2.271  1.00  1.00
ATOM      5  CLP ALA     1      -1.672  -0.125   1.828  1.00  1.00
ATOM      6  OL  ALA     1      -1.028  -0.942   2.486  1.00  1.00
ATOM      7  NL  ALA     1      -1.213   0.373   0.670  1.00  1.00
ATOM      8  HL  ALA     1      -1.752   1.033   0.169  1.00  1.00
ATOM      9  CA  ALA     1       0.041  -0.032   0.055  1.00  1.00
ATOM     10  HA  ALA     1       0.201  -1.079   0.245  1.00  1.00
ATOM     11  CB  ALA     1      -0.079   0.194  -1.466  1.00  1.00
ATOM     15  CRP ALA     1       1.257   0.720   0.601  1.00  1.00
ATOM     16  OR  ALA     1       2.057   1.240  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.422   0.730   1.942  1.00  1.00
ATOM     18  HR  ALA     1       0.740   0.303   2.500  1.00  1.00
ATOM     19  CR  ALA     1       2.528   1.373   2.598  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.144   1.457   1.417  1.00  1.00
ATOM      5  CLP ALA     1      -1.943   0.587   1.450  1.00  1.00
ATOM      6  OL  ALA     1      -1.588   0.028   2.480  1.00  1.00
ATOM      7  NL  ALA     1      -1.281   0.449   0.306  1.00  1.00
ATOM      8  HL  ALA     1      -1.578   0.914  -0.520  1.00  1.00
ATOM      9  CA  ALA     1      -0.132  -0.428   0.139  1.00  1.00
ATOM     10  HA  ALA     1      -0.264  -1.291   0.758  1.00  1.00
ATOM     11  CB  ALA     1      -0.066  -0.855  -1.329  1.00  1.00
ATOM     15  CRP ALA     1       1.193   0.220   0.554  1.00  1.00
ATOM     16  OR  ALA     1       2.195   0.098  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.224   0.872   1.737  1.00  1.00
ATOM     18  HR  ALA     1       0.399   0.943   2.273  1.00  1.00
ATOM     19  CR  ALA     1       2.413   1.511   2.254  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.441   1.453  1.00  1.00
ATOM      5  CLP ALA     1      -1.944   0.576   1.465  1.00  1.00
ATOM      6  OL  ALA     1      -1.587  -0.018   2.487  1.00  1.00
ATOM      7  NL  ALA     1      -1.274   0.465   0.322  1.00  1.00
ATOM      8  HL  ALA     1      -1.571   0.957  -0.486  1.00  1.00
ATOM      9  CA  ALA     1      -0.124  -0.418   0.135  1.00  1.00
ATOM     10  HA  ALA     1      -0.274  -1.304   0.729  1.00  1.00
ATOM     11  CB  ALA     1      -0.063  -0.813  -1.347  1.00  1.00
ATOM     15  CRP ALA     1       1.201   0.199   0.572  1.00  1.00
ATOM     16  OR  ALA     1       2.227   0.007  -0.072  1.00  1.00
ATOM     17  NR  ALA     1       1.215   0.910   1.709  1.00  1.00
ATOM     18  HR  ALA     1       0.369   1.020   2.200  1.00  1.00
ATOM     19  CR  ALA     1       2.393   1.536   2.237  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.420   1.442  1.00  1.00
ATOM      5  CLP ALA     1      -1.948   0.546   1.448  1.00  1.00
ATOM      6  OL  ALA     1      -1.618  -0.065   2.460  1.00  1.00
ATOM      7  NL  ALA     1      -1.255   0.469   0.311  1.00  1.00
ATOM      8  HL  ALA     1      -1.538   0.979  -0.490  1.00  1.00
ATOM      9  CA  ALA     1      -0.107  -0.412   0.124  1.00  1.00
ATOM     10  HA  ALA     1      -0.257  -1.312   0.685  1.00  1.00
ATOM     11  CB  ALA     1      -0.028  -0.770  -1.375  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.186   0.600  1.00  1.00
ATOM     16  OR  ALA     1       2.269  -0.069   0.026  1.00  1.00
ATOM     17  NR  ALA     1       1.193   0.966   1.687  1.00  1.00
ATOM     18  HR  ALA     1       0.333   1.114   2.120  1.00  1.00
ATOM     19  CR  ALA     1       2.377   1.589   2.240  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.110   1.698   0.880  1.00  1.00
ATOM      5  CLP ALA     1      -2.021   0.734   1.142  1.00  1.00
ATOM      6  OL  ALA     1      -1.859   0.257   2.258  1.00  1.00
ATOM      7  NL  ALA     1      -1.229   0.414   0.114  1.00  1.00
ATOM      8  HL  ALA     1      -1.371   0.826  -0.771  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.593   0.188  1.00  1.00
ATOM     10  HA  ALA     1      -0.481  -1.374   0.851  1.00  1.00
ATOM     11  CB  ALA     1       0.011  -1.180  -1.220  1.00  1.00
ATOM     15  CRP ALA     1       1.163  -0.060   0.716  1.00  1.00
ATOM     16  OR  ALA     1       2.227  -0.564   0.393  1.00  1.00
ATOM     17  NR  ALA     1       1.127   0.960   1.594  1.00  1.00
ATOM     18  HR  ALA     1       0.234   1.295   1.847  1.00  1.00
ATOM     19  CR  ALA     1       2.303   1.549   2.172  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.139   1.652   0.924  1.00  1.00
ATOM      5  CLP ALA     1      -2.039   0.698   1.169  1.00  1.00
ATOM      6  OL  ALA     1      -1.868   0.201   2.278  1.00  1.00
ATOM      7  NL  ALA     1      -1.239   0.411   0.139  1.00  1.00
ATOM      8  HL  ALA     1      -1.385   0.842  -0.737  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.574   0.193  1.00  1.00
ATOM     10  HA  ALA     1      -0.477  -1.381   0.833  1.00  1.00
ATOM     11  CB  ALA     1       0.029  -1.142  -1.231  1.00  1.00
ATOM     15  CRP ALA     1       1.162  -0.048   0.731  1.00  1.00
ATOM     16  OR  ALA     1       2.220  -0.597   0.472  1.00  1.00
ATOM     17  NR  ALA     1       1.122   1.024   1.537  1.00  1.00
ATOM     18  HR  ALA     1       0.233   1.395   1.752  1.00  1.00
ATOM     19  CR  ALA     1       2.300   1.629   2.102  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.706   1.088   0.468  1.00  1.00
ATOM      5  CLP ALA     1      -2.458   0.598   1.082  1.00  1.00
ATOM      6  OL  ALA     1      -2.390   0.404   2.277  1.00  1.00
ATOM      7  NL  ALA     1      -1.427   0.382   0.258  1.00  1.00
ATOM      8  HL  ALA     1      -1.513   0.559  -0.713  1.00  1.00
ATOM      9  CA  ALA     1      -0.157  -0.192   0.685  1.00  1.00
ATOM     10  HA  ALA     1      -0.343  -0.912   1.470  1.00  1.00
ATOM     11  CB  ALA     1       0.462  -0.936  -0.512  1.00  1.00
ATOM     15  CRP ALA     1       0.840   0.814   1.241  1.00  1.00
ATOM     16  OR  ALA     1       2.034   0.549   1.354  1.00  1.00
ATOM     17  NR  ALA     1       0.368   2.017   1.650  1.00  1.00
ATOM     18  HR  ALA     1      -0.613   2.169   1.589  1.00  1.00
ATOM     19  CR  ALA     1       1.215   3.044   2.195  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.699   1.173   0.487  1.00  1.00
ATOM      5  CLP ALA     1      -2.464   0.631   1.079  1.00  1.00
ATOM      6  OL  ALA     1      -2.402   0.386   2.275  1.00  1.00
ATOM      7  NL  ALA     1      -1.434   0.437   0.260  1.00  1.00
ATOM      8  HL  ALA     1      -1.516   0.652  -0.701  1.00  1.00
ATOM      9  CA  ALA     1      -0.174  -0.174   0.667  1.00  1.00
ATOM     10  HA  ALA     1      -0.377  -0.924   1.411  1.00  1.00
ATOM     11  CB  ALA     1       0.451  -0.859  -0.570  1.00  1.00
ATOM     15  CRP ALA     1       0.839   0.801   1.280  1.00  1.00
ATOM     16  OR  ALA     1       1.999   0.474   1.468  1.00  1.00
ATOM     17  NR  ALA     1       0.404   2.024   1.627  1.00  1.00
ATOM     18  HR  ALA     1      -0.565   2.225   1.505  1.00  1.00
ATOM     19  CR  ALA     1       1.262   3.025   2.214  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.653   0.990   1.121  1.00  1.00
ATOM      5  CLP ALA     1      -2.321   0.364   1.249  1.00  1.00
ATOM      6  OL  ALA     1      -2.006  -0.222   2.265  1.00  1.00
ATOM      7  NL  ALA     1      -1.498   0.501   0.205  1.00  1.00
ATOM      8  HL  ALA     1      -1.794   0.978  -0.603  1.00  1.00
ATOM      9  CA  ALA     1      -0.190  -0.127   0.128  1.00  1.00
ATOM     10  HA  ALA     1      -0.216  -1.086   0.627  1.00  1.00
ATOM     11  CB  ALA     1       0.159  -0.359  -1.359  1.00  1.00
ATOM     15  CRP ALA     1       0.933   0.668   0.793  1.00  1.00
ATOM     16  OR  ALA     1       2.107   0.313   0.705  1.00  1.00
ATOM     17  NR  ALA     1       0.604   1.770   1.498  1.00  1.00
ATOM     18  HR  ALA     1      -0.359   1.986   1.593  1.00  1.00
ATOM     19  CR  ALA     1       1.573   2.595   2.158  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.641   0.954   1.179  1.00  1.00
ATOM      5  CLP ALA     1      -2.294   0.335   1.290  1.00  1.00
ATOM      6  OL  ALA     1      -1.964  -0.273   2.288  1.00  1.00
ATOM      7  NL  ALA     1      -1.485   0.499   0.235  1.00  1.00
ATOM      8  HL  ALA     1      -1.803   0.995  -0.564  1.00  1.00
ATOM      9  CA  ALA     1      -0.175  -0.118   0.130  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.077   0.601  1.00  1.00
ATOM     11  CB  ALA     1       0.162  -0.300  -1.355  1.00  1.00
ATOM     15  CRP ALA     1       0.952   0.671   0.815  1.00  1.00
ATOM     16  OR  ALA     1       2.104   0.260   0.791  1.00  1.00
ATOM     17  NR  ALA     1       0.633   1.808   1.450  1.00  1.00
ATOM     18  HR  ALA     1      -0.328   2.065   1.503  1.00  1.00
ATOM     19  CR  ALA     1       1.608   2.627   2.129  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.635   0.925   1.244  1.00  1.00
ATOM      5  CLP ALA     1      -2.297   0.305   1.309  1.00  1.00
ATOM      6  OL  ALA     1      -1.941  -0.334   2.290  1.00  1.00
ATOM      7  NL  ALA     1      -1.500   0.490   0.251  1.00  1.00
ATOM      8  HL  ALA     1      -1.827   1.009  -0.537  1.00  1.00
ATOM      9  CA  ALA     1      -0.178  -0.110   0.119  1.00  1.00
ATOM     10  HA  ALA     1      -0.205  -1.094   0.536  1.00  1.00
ATOM     11  CB  ALA     1       0.147  -0.217  -1.379  1.00  1.00
ATOM     15  CRP ALA     1       0.943   0.643   0.832  1.00  1.00
ATOM     16  OR  ALA     1       2.074   0.198   0.871  1.00  1.00
ATOM     17  NR  ALA     1       0.637   1.821   1.423  1.00  1.00
ATOM     18  HR  ALA     1      -0.311   2.123   1.418  1.00  1.00
ATOM     19  CR  ALA     1       1.602   2.629   2.109  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.632   0.856   1.331  1.00  1.00
ATOM      5  CLP ALA     1      -2.282   0.250   1.355  1.00  1.00
ATOM      6  OL  ALA     1      -1.906  -0.403   2.301  1.00  1.00
ATOM      7  NL  ALA     1      -1.515   0.478   0.275  1.00  1.00
ATOM      8  HL  ALA     1      -1.860   0.990  -0.485  1.00  1.00
ATOM      9  CA  ALA     1      -0.192  -0.105   0.098  1.00  1.00
ATOM     10  HA  ALA     1      -0.204  -1.121   0.473  1.00  1.00
ATOM     11  CB  ALA     1       0.129  -0.136  -1.408  1.00  1.00
ATOM     15  CRP ALA     1       0.931   0.615   0.844  1.00  1.00
ATOM     16  OR  ALA     1       2.043   0.122   0.934  1.00  1.00
ATOM     17  NR  ALA     1       0.651   1.819   1.388  1.00  1.00
ATOM     18  HR  ALA     1      -0.283   2.155   1.349  1.00  1.00
ATOM     19  CR  ALA     1       1.624   2.595   2.115  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.628   0.823   1.358  1.00  1.00
ATOM      5  CLP ALA     1      -2.277   0.241   1.370  1.00  1.00
ATOM      6  OL  ALA     1      -1.871  -0.396   2.325  1.00  1.00
ATOM      7  NL  ALA     1      -1.525   0.469   0.284  1.00  1.00
ATOM      8  HL  ALA     1      -1.898   0.970  -0.482  1.00  1.00
ATOM      9  CA  ALA     1      -0.195  -0.094   0.086  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.122   0.423  1.00  1.00
ATOM     11  CB  ALA     1       0.146  -0.058  -1.413  1.00  1.00
ATOM     15  CRP ALA     1       0.919   0.599   0.874  1.00  1.00
ATOM     16  OR  ALA     1       1.997   0.065   1.039  1.00  1.00
ATOM     17  NR  ALA     1       0.655   1.830   1.373  1.00  1.00
ATOM     18  HR  ALA     1      -0.248   2.200   1.261  1.00  1.00
ATOM     19  CR  ALA     1       1.625   2.581   2.124  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.539   0.055   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -2.117  -0.208   1.378  1.00  1.00
ATOM      6  OL  ALA     1      -1.453  -0.902   2.125  1.00  1.00
ATOM      7  NL  ALA     1      -1.602   0.351   0.289  1.00  1.00
ATOM      8  HL  ALA     1      -2.185   0.875  -0.310  1.00  1.00
ATOM      9  CA  ALA     1      -0.243   0.129  -0.186  1.00  1.00
ATOM     10  HA  ALA     1      -0.041  -0.924  -0.159  1.00  1.00
ATOM     11  CB  ALA     1      -0.153   0.625  -1.651  1.00  1.00
ATOM     15  CRP ALA     1       0.852   0.806   0.637  1.00  1.00
ATOM     16  OR  ALA     1       2.007   0.400   0.594  1.00  1.00
ATOM     17  NR  ALA     1       0.508   1.855   1.401  1.00  1.00
ATOM     18  HR  ALA     1      -0.445   2.112   1.454  1.00  1.00
ATOM     19  CR  ALA     1       1.460   2.569   2.226  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.578   0.084   1.603  1.00  1.00
ATOM      5  CLP ALA     1      -2.140  -0.156   1.375  1.00  1.00
ATOM      6  OL  ALA     1      -1.473  -0.732   2.197  1.00  1.00
ATOM      7  NL  ALA     1      -1.623   0.335   0.237  1.00  1.00
ATOM      8  HL  ALA     1      -2.220   0.753  -0.416  1.00  1.00
ATOM      9  CA  ALA     1      -0.253   0.120  -0.195  1.00  1.00
ATOM     10  HA  ALA     1      -0.048  -0.931  -0.153  1.00  1.00
ATOM     11  CB  ALA     1      -0.128   0.612  -1.663  1.00  1.00
ATOM     15  CRP ALA     1       0.823   0.801   0.637  1.00  1.00
ATOM     16  OR  ALA     1       1.969   0.367   0.665  1.00  1.00
ATOM     17  NR  ALA     1       0.477   1.912   1.333  1.00  1.00
ATOM     18  HR  ALA     1      -0.468   2.199   1.317  1.00  1.00
ATOM     19  CR  ALA     1       1.410   2.627   2.163  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.113   1.661   1.504  1.00  1.00
ATOM      5  CLP ALA     1      -1.769   1.059   1.566  1.00  1.00
ATOM      6  OL  ALA     1      -1.201   0.940   2.629  1.00  1.00
ATOM      7  NL  ALA     1      -1.219   0.714   0.392  1.00  1.00
ATOM      8  HL  ALA     1      -1.742   0.797  -0.435  1.00  1.00
ATOM      9  CA  ALA     1       0.058   0.023   0.242  1.00  1.00
ATOM     10  HA  ALA     1      -0.001  -0.896   0.782  1.00  1.00
ATOM     11  CB  ALA     1       0.235  -0.295  -1.249  1.00  1.00
ATOM     15  CRP ALA     1       1.299   0.757   0.745  1.00  1.00
ATOM     16  OR  ALA     1       2.276   0.138   1.135  1.00  1.00
ATOM     17  NR  ALA     1       1.277   2.102   0.736  1.00  1.00
ATOM     18  HR  ALA     1       0.447   2.567   0.458  1.00  1.00
ATOM     19  CR  ALA     1       2.391   2.896   1.191  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.089   1.850   1.546  1.00  1.00
ATOM      5  CLP ALA     1      -1.667   1.457   1.629  1.00  1.00
ATOM      6  OL  ALA     1      -0.974   1.868   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.204   0.683   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -1.844   0.360  -0.021  1.00  1.00
ATOM      9  CA  ALA     1       0.126   0.105   0.564  1.00  1.00
ATOM     10  HA  ALA     1       0.239  -0.555   1.391  1.00  1.00
ATOM     11  CB  ALA     1       0.215  -0.722  -0.739  1.00  1.00
ATOM     15  CRP ALA     1       1.311   1.068   0.623  1.00  1.00
ATOM     16  OR  ALA     1       2.369   0.726   1.149  1.00  1.00
ATOM     17  NR  ALA     1       1.156   2.292   0.077  1.00  1.00
ATOM     18  HR  ALA     1       0.273   2.549  -0.285  1.00  1.00
ATOM     19  CR  ALA     1       2.201   3.277   0.107  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.102   1.775   1.619  1.00  1.00
ATOM      5  CLP ALA     1      -1.661   1.466   1.659  1.00  1.00
ATOM      6  OL  ALA     1      -0.945   1.961   2.476  1.00  1.00
ATOM      7  NL  ALA     1      -1.205   0.663   0.688  1.00  1.00
ATOM      8  HL  ALA     1      -1.854   0.269   0.091  1.00  1.00
ATOM      9  CA  ALA     1       0.147   0.134   0.561  1.00  1.00
ATOM     10  HA  ALA     1       0.300  -0.545   1.355  1.00  1.00
ATOM     11  CB  ALA     1       0.237  -0.632  -0.776  1.00  1.00
ATOM     15  CRP ALA     1       1.306   1.133   0.628  1.00  1.00
ATOM     16  OR  ALA     1       2.361   0.819   1.176  1.00  1.00
ATOM     17  NR  ALA     1       1.129   2.345   0.068  1.00  1.00
ATOM     18  HR  ALA     1       0.252   2.577  -0.315  1.00  1.00
ATOM     19  CR  ALA     1       2.150   3.364   0.108  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.137   1.689   1.564  1.00  1.00
ATOM      5  CLP ALA     1      -1.674   1.466   1.595  1.00  1.00
ATOM      6  OL  ALA     1      -0.991   2.041   2.377  1.00  1.00
ATOM      7  NL  ALA     1      -1.178   0.640   0.664  1.00  1.00
ATOM      8  HL  ALA     1      -1.829   0.190   0.106  1.00  1.00
ATOM      9  CA  ALA     1       0.192   0.170   0.547  1.00  1.00
ATOM     10  HA  ALA     1       0.347  -0.550   1.313  1.00  1.00
ATOM     11  CB  ALA     1       0.333  -0.536  -0.821  1.00  1.00
ATOM     15  CRP ALA     1       1.325   1.194   0.686  1.00  1.00
ATOM     16  OR  ALA     1       2.348   0.906   1.293  1.00  1.00
ATOM     17  NR  ALA     1       1.165   2.398   0.103  1.00  1.00
ATOM     18  HR  ALA     1       0.311   2.617  -0.339  1.00  1.00
ATOM     19  CR  ALA     1       2.173   3.424   0.206  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.342   1.726   1.297  1.00  1.00
ATOM      5  CLP ALA     1      -1.882   1.644   1.449  1.00  1.00
ATOM      6  OL  ALA     1      -1.296   2.423   2.124  1.00  1.00
ATOM      7  NL  ALA     1      -1.259   0.684   0.740  1.00  1.00
ATOM      8  HL  ALA     1      -1.839   0.091   0.256  1.00  1.00
ATOM      9  CA  ALA     1       0.138   0.295   0.784  1.00  1.00
ATOM     10  HA  ALA     1       0.267  -0.321   1.638  1.00  1.00
ATOM     11  CB  ALA     1       0.437  -0.541  -0.481  1.00  1.00
ATOM     15  CRP ALA     1       1.207   1.385   0.899  1.00  1.00
ATOM     16  OR  ALA     1       2.160   1.248   1.674  1.00  1.00
ATOM     17  NR  ALA     1       1.092   2.478   0.129  1.00  1.00
ATOM     18  HR  ALA     1       0.291   2.586  -0.440  1.00  1.00
ATOM     19  CR  ALA     1       2.044   3.567   0.190  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.361   1.726   1.315  1.00  1.00
ATOM      5  CLP ALA     1      -1.890   1.687   1.423  1.00  1.00
ATOM      6  OL  ALA     1      -1.302   2.522   2.029  1.00  1.00
ATOM      7  NL  ALA     1      -1.285   0.691   0.757  1.00  1.00
ATOM      8  HL  ALA     1      -1.865   0.049   0.326  1.00  1.00
ATOM      9  CA  ALA     1       0.123   0.321   0.749  1.00  1.00
ATOM     10  HA  ALA     1       0.270  -0.331   1.585  1.00  1.00
ATOM     11  CB  ALA     1       0.408  -0.470  -0.534  1.00  1.00
ATOM     15  CRP ALA     1       1.192   1.410   0.900  1.00  1.00
ATOM     16  OR  ALA     1       2.114   1.273   1.701  1.00  1.00
ATOM     17  NR  ALA     1       1.111   2.493   0.112  1.00  1.00
ATOM     18  HR  ALA     1       0.326   2.609  -0.490  1.00  1.00
ATOM     19  CR  ALA     1       2.068   3.578   0.188  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.419   1.747   1.251  1.00  1.00
ATOM      5  CLP ALA     1      -1.947   1.630   1.371  1.00  1.00
ATOM      6  OL  ALA     1      -1.331   2.379   2.060  1.00  1.00
ATOM      7  NL  ALA     1      -1.380   0.668   0.616  1.00  1.00
ATOM      8  HL  ALA     1      -1.992   0.115   0.104  1.00  1.00
ATOM      9  CA  ALA     1       0.007   0.227   0.571  1.00  1.00
ATOM     10  HA  ALA     1       0.086  -0.578   1.262  1.00  1.00
ATOM     11  CB  ALA     1       0.288  -0.306  -0.835  1.00  1.00
ATOM     15  CRP ALA     1       1.132   1.190   0.974  1.00  1.00
ATOM     16  OR  ALA     1       1.974   0.858   1.808  1.00  1.00
ATOM     17  NR  ALA     1       1.199   2.390   0.352  1.00  1.00
ATOM     18  HR  ALA     1       0.482   2.643  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.218   3.363   0.657  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.430   1.748   1.261  1.00  1.00
ATOM      5  CLP ALA     1      -1.958   1.650   1.340  1.00  1.00
ATOM      6  OL  ALA     1      -1.333   2.471   1.961  1.00  1.00
ATOM      7  NL  ALA     1      -1.392   0.653   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -2.018   0.061   0.177  1.00  1.00
ATOM      9  CA  ALA     1      -0.005   0.219   0.569  1.00  1.00
ATOM     10  HA  ALA     1       0.083  -0.615   1.230  1.00  1.00
ATOM     11  CB  ALA     1       0.266  -0.275  -0.863  1.00  1.00
ATOM     15  CRP ALA     1       1.126   1.166   0.993  1.00  1.00
ATOM     16  OR  ALA     1       1.918   0.834   1.868  1.00  1.00
ATOM     17  NR  ALA     1       1.248   2.346   0.359  1.00  1.00
ATOM     18  HR  ALA     1       0.548   2.609  -0.299  1.00  1.00
ATOM     19  CR  ALA     1       2.271   3.308   0.675  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.438   1.702   1.306  1.00  1.00
ATOM      5  CLP ALA     1      -1.962   1.659   1.317  1.00  1.00
ATOM      6  OL  ALA     1      -1.332   2.532   1.870  1.00  1.00
ATOM      7  NL  ALA     1      -1.406   0.632   0.671  1.00  1.00
ATOM      8  HL  ALA     1      -2.029   0.002   0.252  1.00  1.00
ATOM      9  CA  ALA     1      -0.007   0.228   0.554  1.00  1.00
ATOM     10  HA  ALA     1       0.103  -0.631   1.184  1.00  1.00
ATOM     11  CB  ALA     1       0.255  -0.224  -0.899  1.00  1.00
ATOM     15  CRP ALA     1       1.124   1.169   1.002  1.00  1.00
ATOM     16  OR  ALA     1       1.889   0.829   1.901  1.00  1.00
ATOM     17  NR  ALA     1       1.265   2.342   0.365  1.00  1.00
ATOM     18  HR  ALA     1       0.590   2.614  -0.306  1.00  1.00
ATOM     19  CR  ALA     1       2.313   3.280   0.698  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.441   1.677   1.342  1.00  1.00
ATOM      5  CLP ALA     1      -1.971   1.666   1.304  1.00  1.00
ATOM      6  OL  ALA     1      -1.348   2.594   1.774  1.00  1.00
ATOM      7  NL  ALA     1      -1.408   0.602   0.696  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.062   0.329  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.235   0.538  1.00  1.00
ATOM     10  HA  ALA     1       0.114  -0.660   1.127  1.00  1.00
ATOM     11  CB  ALA     1       0.223  -0.161  -0.935  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.153   1.020  1.00  1.00
ATOM     16  OR  ALA     1       1.857   0.813   1.931  1.00  1.00
ATOM     17  NR  ALA     1       1.290   2.335   0.385  1.00  1.00
ATOM     18  HR  ALA     1       0.632   2.617  -0.298  1.00  1.00
ATOM     19  CR  ALA     1       2.337   3.252   0.749  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.443   1.670   1.352  1.00  1.00
ATOM      5  CLP ALA     1      -1.973   1.670   1.295  1.00  1.00
ATOM      6  OL  ALA     1      -1.351   2.609   1.744  1.00  1.00
ATOM      7  NL  ALA     1      -1.409   0.597   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.076   0.355  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.237   0.533  1.00  1.00
ATOM     10  HA  ALA     1       0.119  -0.663   1.113  1.00  1.00
ATOM     11  CB  ALA     1       0.217  -0.147  -0.945  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.152   1.023  1.00  1.00
ATOM     16  OR  ALA     1       1.849   0.808   1.938  1.00  1.00
ATOM     17  NR  ALA     1       1.296   2.334   0.388  1.00  1.00
ATOM     18  HR  ALA     1       0.638   2.620  -0.293  1.00  1.00
ATOM     19  CR  ALA     1       2.342   3.249   0.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.451   1.630   1.422  1.00  1.00
ATOM      5  CLP ALA     1      -1.983   1.689   1.248  1.00  1.00
ATOM      6  OL  ALA     1      -1.374   2.689   1.550  1.00  1.00
ATOM      7  NL  ALA     1      -1.421   0.569   0.756  1.00  1.00
ATOM      8  HL  ALA     1      -2.045  -0.151   0.513  1.00  1.00
ATOM      9  CA  ALA     1      -0.017   0.248   0.499  1.00  1.00
ATOM     10  HA  ALA     1       0.149  -0.681   1.023  1.00  1.00
ATOM     11  CB  ALA     1       0.171  -0.057  -0.999  1.00  1.00
ATOM     15  CRP ALA     1       1.111   1.147   1.033  1.00  1.00
ATOM     16  OR  ALA     1       1.807   0.781   1.969  1.00  1.00
ATOM     17  NR  ALA     1       1.327   2.329   0.410  1.00  1.00
ATOM     18  HR  ALA     1       0.679   2.635  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.372   3.237   0.799  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.331   1.449   1.617  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.399   1.408  1.00  1.00
ATOM      6  OL  ALA     1      -1.169   2.255   1.904  1.00  1.00
ATOM      7  NL  ALA     1      -1.424   0.371   0.676  1.00  1.00
ATOM      8  HL  ALA     1      -2.118  -0.203   0.289  1.00  1.00
ATOM      9  CA  ALA     1      -0.062   0.001   0.310  1.00  1.00
ATOM     10  HA  ALA     1      -0.008  -1.054   0.497  1.00  1.00
ATOM     11  CB  ALA     1       0.131   0.162  -1.216  1.00  1.00
ATOM     15  CRP ALA     1       1.142   0.546   1.099  1.00  1.00
ATOM     16  OR  ALA     1       1.741  -0.171   1.894  1.00  1.00
ATOM     17  NR  ALA     1       1.537   1.815   0.864  1.00  1.00
ATOM     18  HR  ALA     1       0.963   2.391   0.297  1.00  1.00
ATOM     19  CR  ALA     1       2.669   2.426   1.513  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.321   1.436   1.650  1.00  1.00
ATOM      5  CLP ALA     1      -1.870   1.422   1.372  1.00  1.00
ATOM      6  OL  ALA     1      -1.182   2.323   1.789  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.347   0.697  1.00  1.00
ATOM      8  HL  ALA     1      -2.106  -0.263   0.374  1.00  1.00
ATOM      9  CA  ALA     1      -0.057   0.008   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.002  -1.051   0.446  1.00  1.00
ATOM     11  CB  ALA     1       0.113   0.213  -1.212  1.00  1.00
ATOM     15  CRP ALA     1       1.139   0.538   1.102  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.196   1.881  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.803   0.879  1.00  1.00
ATOM     18  HR  ALA     1       0.972   2.397   0.326  1.00  1.00
ATOM     19  CR  ALA     1       2.672   2.407   1.539  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.318   1.434   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -1.871   1.426   1.363  1.00  1.00
ATOM      6  OL  ALA     1      -1.186   2.341   1.756  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.343   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.101  -0.279   0.398  1.00  1.00
ATOM      9  CA  ALA     1      -0.058   0.010   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.005  -1.051   0.433  1.00  1.00
ATOM     11  CB  ALA     1       0.109   0.227  -1.215  1.00  1.00
ATOM     15  CRP ALA     1       1.138   0.536   1.100  1.00  1.00
ATOM     16  OR  ALA     1       1.723  -0.202   1.878  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.802   0.887  1.00  1.00
ATOM     18  HR  ALA     1       0.970   2.398   0.335  1.00  1.00
ATOM     19  CR  ALA     1       2.675   2.402   1.547  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.297   1.417   1.700  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.437   1.310  1.00  1.00
ATOM      6  OL  ALA     1      -1.214   2.432   1.560  1.00  1.00
ATOM      7  NL  ALA     1      -1.412   0.320   0.746  1.00  1.00
ATOM      8  HL  ALA     1      -2.060  -0.372   0.544  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.025   0.282  1.00  1.00
ATOM     10  HA  ALA     1       0.023  -1.051   0.357  1.00  1.00
ATOM     11  CB  ALA     1       0.071   0.308  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.141   0.510   1.103  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.245   1.863  1.00  1.00
ATOM     17  NR  ALA     1       1.541   1.794   0.938  1.00  1.00
ATOM     18  HR  ALA     1       0.957   2.397   0.401  1.00  1.00
ATOM     19  CR  ALA     1       2.683   2.371   1.604  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.283   1.421   1.730  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.449   1.277  1.00  1.00
ATOM      6  OL  ALA     1      -1.222   2.476   1.436  1.00  1.00
ATOM      7  NL  ALA     1      -1.405   0.299   0.773  1.00  1.00
ATOM      8  HL  ALA     1      -2.034  -0.422   0.640  1.00  1.00
ATOM      9  CA  ALA     1      -0.063   0.028   0.272  1.00  1.00
ATOM     10  HA  ALA     1       0.015  -1.050   0.307  1.00  1.00
ATOM     11  CB  ALA     1       0.057   0.364  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.134   0.492   1.093  1.00  1.00
ATOM     16  OR  ALA     1       1.729  -0.288   1.825  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.779   0.976  1.00  1.00
ATOM     18  HR  ALA     1       0.945   2.388   0.456  1.00  1.00
ATOM     19  CR  ALA     1       2.682   2.335   1.653  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.265   1.435   1.760  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.457   1.257  1.00  1.00
ATOM      6  OL  ALA     1      -1.229   2.500   1.343  1.00  1.00
ATOM      7  NL  ALA     1      -1.398   0.292   0.802  1.00  1.00
ATOM      8  HL  ALA     1      -2.014  -0.454   0.728  1.00  1.00
ATOM      9  CA  ALA     1      -0.067   0.024   0.264  1.00  1.00
ATOM     10  HA  ALA     1       0.011  -1.049   0.257  1.00  1.00
ATOM     11  CB  ALA     1       0.028   0.426  -1.206  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.464   1.092  1.00  1.00
ATOM     16  OR  ALA     1       1.748  -0.346   1.781  1.00  1.00
ATOM     17  NR  ALA     1       1.532   1.754   1.029  1.00  1.00
ATOM     18  HR  ALA     1       0.931   2.385   0.536  1.00  1.00
ATOM     19  CR  ALA     1       2.676   2.280   1.721  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.236   1.453   1.772  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.473   1.217  1.00  1.00
ATOM      6  OL  ALA     1      -1.244   2.522   1.222  1.00  1.00
ATOM      7  NL  ALA     1      -1.388   0.292   0.824  1.00  1.00
ATOM      8  HL  ALA     1      -1.982  -0.485   0.827  1.00  1.00
ATOM      9  CA  ALA     1      -0.066   0.031   0.248  1.00  1.00
ATOM     10  HA  ALA     1       0.018  -1.048   0.230  1.00  1.00
ATOM     11  CB  ALA     1       0.011   0.464  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.452   1.088  1.00  1.00
ATOM     16  OR  ALA     1       1.767  -0.373   1.737  1.00  1.00
ATOM     17  NR  ALA     1       1.517   1.749   1.061  1.00  1.00
ATOM     18  HR  ALA     1       0.906   2.387   0.586  1.00  1.00
ATOM     19  CR  ALA     1       2.660   2.262   1.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.225   1.461   1.784  1.00  1.00
ATOM      5  CLP ALA     1      -1.878   1.466   1.191  1.00  1.00
ATOM      6  OL  ALA     1      -1.276   2.527   1.106  1.00  1.00
ATOM      7  NL  ALA     1      -1.375   0.274   0.839  1.00  1.00
ATOM      8  HL  ALA     1      -1.947  -0.517   0.921  1.00  1.00
ATOM      9  CA  ALA     1      -0.077   0.024   0.236  1.00  1.00
ATOM     10  HA  ALA     1       0.009  -1.048   0.194  1.00  1.00
ATOM     11  CB  ALA     1      -0.004   0.503  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.436   1.066  1.00  1.00
ATOM     16  OR  ALA     1       1.800  -0.403   1.678  1.00  1.00
ATOM     17  NR  ALA     1       1.483   1.736   1.091  1.00  1.00
ATOM     18  HR  ALA     1       0.861   2.388   0.647  1.00  1.00
ATOM     19  CR  ALA     1       2.642   2.246   1.792  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.212   1.465   1.797  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.470   1.168  1.00  1.00
ATOM      6  OL  ALA     1      -1.286   2.526   1.008  1.00  1.00
ATOM      7  NL  ALA     1      -1.363   0.265   0.860  1.00  1.00
ATOM      8  HL  ALA     1      -1.914  -0.534   1.016  1.00  1.00
ATOM      9  CA  ALA     1      -0.074   0.012   0.232  1.00  1.00
ATOM     10  HA  ALA     1       0.001  -1.058   0.173  1.00  1.00
ATOM     11  CB  ALA     1      -0.020   0.528  -1.210  1.00  1.00
ATOM     15  CRP ALA     1       1.147   0.408   1.060  1.00  1.00
ATOM     16  OR  ALA     1       1.827  -0.445   1.625  1.00  1.00
ATOM     17  NR  ALA     1       1.461   1.721   1.140  1.00  1.00
ATOM     18  HR  ALA     1       0.821   2.361   0.731  1.00  1.00
ATOM     19  CR  ALA     1       2.614   2.214   1.845  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.185   1.487   1.790  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.480   1.139  1.00  1.00
ATOM      6  OL  ALA     1      -1.293   2.532   0.896  1.00  1.00
ATOM      7  NL  ALA     1      -1.349   0.268   0.862  1.00  1.00
ATOM      8  HL  ALA     1      -1.881  -0.527   1.095  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.013   0.226  1.00  1.00
ATOM     10  HA  ALA     1      -0.006  -1.063   0.151  1.00  1.00
ATOM     11  CB  ALA     1      -0.019   0.539  -1.224  1.00  1.00
ATOM     15  CRP ALA     1       1.170   0.398   1.031  1.00  1.00
ATOM     16  OR  ALA     1       1.871  -0.463   1.540  1.00  1.00
ATOM     17  NR  ALA     1       1.447   1.706   1.159  1.00  1.00
ATOM     18  HR  ALA     1       0.788   2.362   0.800  1.00  1.00
ATOM     19  CR  ALA     1       2.602   2.205   1.868  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.257   1.605   1.105  1.00  1.00
ATOM      5  CLP ALA     1      -1.941   1.459   0.447  1.00  1.00
ATOM      6  OL  ALA     1      -1.481   2.369  -0.223  1.00  1.00
ATOM      7  NL  ALA     1      -1.303   0.291   0.647  1.00  1.00
ATOM      8  HL  ALA     1      -1.743  -0.379   1.229  1.00  1.00
ATOM      9  CA  ALA     1      -0.011  -0.077   0.099  1.00  1.00
ATOM     10  HA  ALA     1       0.155  -1.099   0.417  1.00  1.00
ATOM     11  CB  ALA     1       0.001  -0.097  -1.439  1.00  1.00
ATOM     15  CRP ALA     1       1.191   0.673   0.683  1.00  1.00
ATOM     16  OR  ALA     1       2.015   0.103   1.375  1.00  1.00
ATOM     17  NR  ALA     1       1.303   1.983   0.393  1.00  1.00
ATOM     18  HR  ALA     1       0.553   2.411  -0.109  1.00  1.00
ATOM     19  CR  ALA     1       2.395   2.811   0.843  1.00  1.00
END
FIXED
  
 FIXEDthe positions in the list of input frames of the two path nodes whose positions remain fixed during the path optimization=1,42 UPDATEthe frequency with which the path should be updated=1000 WFILEfile on which to write out the path=out-path.pdb WSTRIDE frequency with which to write out the path=20000  TYPE the manner in which distances are calculated=OPTIMAL-FAST HALFLIFE the number of MD steps after which a previously measured path distance weighs only 50 percent in the average=-1 FMT the format to use for output files=%f
# PLUMED interprets the command:
# p1b: ADAPTIVE_PATH REFERENCE=regtest/trajectories/path_msd/all.pdb FIXED=1,42 UPDATE=1000 WFILE=out-path.pdb WSTRIDE=20000
# as follows (Click the red comment above to revert to the short version of the input):
p1b_dataThe RMSD action with label p1b_data calculates the following quantities:
 Quantity   
 Type   
 Description  
p1b_data.dist
vector
the RMSD distance the atoms have moved
p1b_data.disp
matrix
the vector of displacements for the atoms: RMSDCalculate the RMSD with respect to a reference structure. More details DISPLACEMENT Calculate the vector of displacements instead of the length of this vector 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/all.pdb
 Click here to see an extract from this file.
  
  ×  
FILE: regtest/trajectories/path_msd/all.pdb
    
ATOM      1  CL  ALA     1      -3.171   0.295   2.045  1.00  1.00
ATOM      5  CLP ALA     1      -1.819  -0.143   1.679  1.00  1.00
ATOM      6  OL  ALA     1      -1.177  -0.889   2.401  1.00  1.00
ATOM      7  NL  ALA     1      -1.313   0.341   0.529  1.00  1.00
ATOM      8  HL  ALA     1      -1.845   0.961  -0.011  1.00  1.00
ATOM      9  CA  ALA     1      -0.003  -0.019   0.021  1.00  1.00
ATOM     10  HA  ALA     1       0.205  -1.051   0.259  1.00  1.00
ATOM     11  CB  ALA     1       0.009   0.135  -1.509  1.00  1.00
ATOM     15  CRP ALA     1       1.121   0.799   0.663  1.00  1.00
ATOM     16  OR  ALA     1       1.723   1.669   0.043  1.00  1.00
ATOM     17  NR  ALA     1       1.423   0.519   1.941  1.00  1.00
ATOM     18  HR  ALA     1       0.873  -0.161   2.413  1.00  1.00
ATOM     19  CR  ALA     1       2.477   1.187   2.675  1.00  1.00
END
FIXED
ATOM      1  CL  ALA     1      -3.175   0.365   2.024  1.00  1.00
ATOM      5  CLP ALA     1      -1.814  -0.106   1.685  1.00  1.00
ATOM      6  OL  ALA     1      -1.201  -0.849   2.425  1.00  1.00
ATOM      7  NL  ALA     1      -1.296   0.337   0.534  1.00  1.00
ATOM      8  HL  ALA     1      -1.807   0.951  -0.044  1.00  1.00
ATOM      9  CA  ALA     1       0.009  -0.067   0.033  1.00  1.00
ATOM     10  HA  ALA     1       0.175  -1.105   0.283  1.00  1.00
ATOM     11  CB  ALA     1       0.027   0.046  -1.501  1.00  1.00
ATOM     15  CRP ALA     1       1.149   0.725   0.654  1.00  1.00
ATOM     16  OR  ALA     1       1.835   1.491  -0.011  1.00  1.00
ATOM     17  NR  ALA     1       1.380   0.537   1.968  1.00  1.00
ATOM     18  HR  ALA     1       0.764  -0.060   2.461  1.00  1.00
ATOM     19  CR  ALA     1       2.431   1.195   2.683  1.00  1.00
END
ATOM      1  CL  ALA     1      -2.990   0.383   2.277  1.00  1.00
ATOM      5  CLP ALA     1      -1.664  -0.085   1.831  1.00  1.00
ATOM      6  OL  ALA     1      -0.987  -0.835   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.227   0.364   0.646  1.00  1.00
ATOM      8  HL  ALA     1      -1.798   0.982   0.124  1.00  1.00
ATOM      9  CA  ALA     1       0.026  -0.028   0.044  1.00  1.00
ATOM     10  HA  ALA     1       0.224  -1.060   0.284  1.00  1.00
ATOM     11  CB  ALA     1      -0.076   0.107  -1.483  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.776   0.577  1.00  1.00
ATOM     16  OR  ALA     1       1.900   1.463  -0.158  1.00  1.00
ATOM     17  NR  ALA     1       1.494   0.666   1.888  1.00  1.00
ATOM     18  HR  ALA     1       0.882   0.122   2.437  1.00  1.00
ATOM     19  CR  ALA     1       2.580   1.341   2.529  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.006   0.350   2.252  1.00  1.00
ATOM      5  CLP ALA     1      -1.680  -0.112   1.826  1.00  1.00
ATOM      6  OL  ALA     1      -1.025  -0.896   2.508  1.00  1.00
ATOM      7  NL  ALA     1      -1.220   0.368   0.654  1.00  1.00
ATOM      8  HL  ALA     1      -1.771   1.013   0.137  1.00  1.00
ATOM      9  CA  ALA     1       0.040  -0.029   0.062  1.00  1.00
ATOM     10  HA  ALA     1       0.210  -1.076   0.277  1.00  1.00
ATOM     11  CB  ALA     1      -0.066   0.148  -1.465  1.00  1.00
ATOM     15  CRP ALA     1       1.241   0.738   0.605  1.00  1.00
ATOM     16  OR  ALA     1       1.986   1.347  -0.125  1.00  1.00
ATOM     17  NR  ALA     1       1.446   0.694   1.940  1.00  1.00
ATOM     18  HR  ALA     1       0.796   0.210   2.481  1.00  1.00
ATOM     19  CR  ALA     1       2.544   1.350   2.582  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.002   0.343   2.271  1.00  1.00
ATOM      5  CLP ALA     1      -1.672  -0.125   1.828  1.00  1.00
ATOM      6  OL  ALA     1      -1.028  -0.942   2.486  1.00  1.00
ATOM      7  NL  ALA     1      -1.213   0.373   0.670  1.00  1.00
ATOM      8  HL  ALA     1      -1.752   1.033   0.169  1.00  1.00
ATOM      9  CA  ALA     1       0.041  -0.032   0.055  1.00  1.00
ATOM     10  HA  ALA     1       0.201  -1.079   0.245  1.00  1.00
ATOM     11  CB  ALA     1      -0.079   0.194  -1.466  1.00  1.00
ATOM     15  CRP ALA     1       1.257   0.720   0.601  1.00  1.00
ATOM     16  OR  ALA     1       2.057   1.240  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.422   0.730   1.942  1.00  1.00
ATOM     18  HR  ALA     1       0.740   0.303   2.500  1.00  1.00
ATOM     19  CR  ALA     1       2.528   1.373   2.598  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.144   1.457   1.417  1.00  1.00
ATOM      5  CLP ALA     1      -1.943   0.587   1.450  1.00  1.00
ATOM      6  OL  ALA     1      -1.588   0.028   2.480  1.00  1.00
ATOM      7  NL  ALA     1      -1.281   0.449   0.306  1.00  1.00
ATOM      8  HL  ALA     1      -1.578   0.914  -0.520  1.00  1.00
ATOM      9  CA  ALA     1      -0.132  -0.428   0.139  1.00  1.00
ATOM     10  HA  ALA     1      -0.264  -1.291   0.758  1.00  1.00
ATOM     11  CB  ALA     1      -0.066  -0.855  -1.329  1.00  1.00
ATOM     15  CRP ALA     1       1.193   0.220   0.554  1.00  1.00
ATOM     16  OR  ALA     1       2.195   0.098  -0.140  1.00  1.00
ATOM     17  NR  ALA     1       1.224   0.872   1.737  1.00  1.00
ATOM     18  HR  ALA     1       0.399   0.943   2.273  1.00  1.00
ATOM     19  CR  ALA     1       2.413   1.511   2.254  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.441   1.453  1.00  1.00
ATOM      5  CLP ALA     1      -1.944   0.576   1.465  1.00  1.00
ATOM      6  OL  ALA     1      -1.587  -0.018   2.487  1.00  1.00
ATOM      7  NL  ALA     1      -1.274   0.465   0.322  1.00  1.00
ATOM      8  HL  ALA     1      -1.571   0.957  -0.486  1.00  1.00
ATOM      9  CA  ALA     1      -0.124  -0.418   0.135  1.00  1.00
ATOM     10  HA  ALA     1      -0.274  -1.304   0.729  1.00  1.00
ATOM     11  CB  ALA     1      -0.063  -0.813  -1.347  1.00  1.00
ATOM     15  CRP ALA     1       1.201   0.199   0.572  1.00  1.00
ATOM     16  OR  ALA     1       2.227   0.007  -0.072  1.00  1.00
ATOM     17  NR  ALA     1       1.215   0.910   1.709  1.00  1.00
ATOM     18  HR  ALA     1       0.369   1.020   2.200  1.00  1.00
ATOM     19  CR  ALA     1       2.393   1.536   2.237  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.140   1.420   1.442  1.00  1.00
ATOM      5  CLP ALA     1      -1.948   0.546   1.448  1.00  1.00
ATOM      6  OL  ALA     1      -1.618  -0.065   2.460  1.00  1.00
ATOM      7  NL  ALA     1      -1.255   0.469   0.311  1.00  1.00
ATOM      8  HL  ALA     1      -1.538   0.979  -0.490  1.00  1.00
ATOM      9  CA  ALA     1      -0.107  -0.412   0.124  1.00  1.00
ATOM     10  HA  ALA     1      -0.257  -1.312   0.685  1.00  1.00
ATOM     11  CB  ALA     1      -0.028  -0.770  -1.375  1.00  1.00
ATOM     15  CRP ALA     1       1.217   0.186   0.600  1.00  1.00
ATOM     16  OR  ALA     1       2.269  -0.069   0.026  1.00  1.00
ATOM     17  NR  ALA     1       1.193   0.966   1.687  1.00  1.00
ATOM     18  HR  ALA     1       0.333   1.114   2.120  1.00  1.00
ATOM     19  CR  ALA     1       2.377   1.589   2.240  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.110   1.698   0.880  1.00  1.00
ATOM      5  CLP ALA     1      -2.021   0.734   1.142  1.00  1.00
ATOM      6  OL  ALA     1      -1.859   0.257   2.258  1.00  1.00
ATOM      7  NL  ALA     1      -1.229   0.414   0.114  1.00  1.00
ATOM      8  HL  ALA     1      -1.371   0.826  -0.771  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.593   0.188  1.00  1.00
ATOM     10  HA  ALA     1      -0.481  -1.374   0.851  1.00  1.00
ATOM     11  CB  ALA     1       0.011  -1.180  -1.220  1.00  1.00
ATOM     15  CRP ALA     1       1.163  -0.060   0.716  1.00  1.00
ATOM     16  OR  ALA     1       2.227  -0.564   0.393  1.00  1.00
ATOM     17  NR  ALA     1       1.127   0.960   1.594  1.00  1.00
ATOM     18  HR  ALA     1       0.234   1.295   1.847  1.00  1.00
ATOM     19  CR  ALA     1       2.303   1.549   2.172  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.139   1.652   0.924  1.00  1.00
ATOM      5  CLP ALA     1      -2.039   0.698   1.169  1.00  1.00
ATOM      6  OL  ALA     1      -1.868   0.201   2.278  1.00  1.00
ATOM      7  NL  ALA     1      -1.239   0.411   0.139  1.00  1.00
ATOM      8  HL  ALA     1      -1.385   0.842  -0.737  1.00  1.00
ATOM      9  CA  ALA     1      -0.173  -0.574   0.193  1.00  1.00
ATOM     10  HA  ALA     1      -0.477  -1.381   0.833  1.00  1.00
ATOM     11  CB  ALA     1       0.029  -1.142  -1.231  1.00  1.00
ATOM     15  CRP ALA     1       1.162  -0.048   0.731  1.00  1.00
ATOM     16  OR  ALA     1       2.220  -0.597   0.472  1.00  1.00
ATOM     17  NR  ALA     1       1.122   1.024   1.537  1.00  1.00
ATOM     18  HR  ALA     1       0.233   1.395   1.752  1.00  1.00
ATOM     19  CR  ALA     1       2.300   1.629   2.102  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.706   1.088   0.468  1.00  1.00
ATOM      5  CLP ALA     1      -2.458   0.598   1.082  1.00  1.00
ATOM      6  OL  ALA     1      -2.390   0.404   2.277  1.00  1.00
ATOM      7  NL  ALA     1      -1.427   0.382   0.258  1.00  1.00
ATOM      8  HL  ALA     1      -1.513   0.559  -0.713  1.00  1.00
ATOM      9  CA  ALA     1      -0.157  -0.192   0.685  1.00  1.00
ATOM     10  HA  ALA     1      -0.343  -0.912   1.470  1.00  1.00
ATOM     11  CB  ALA     1       0.462  -0.936  -0.512  1.00  1.00
ATOM     15  CRP ALA     1       0.840   0.814   1.241  1.00  1.00
ATOM     16  OR  ALA     1       2.034   0.549   1.354  1.00  1.00
ATOM     17  NR  ALA     1       0.368   2.017   1.650  1.00  1.00
ATOM     18  HR  ALA     1      -0.613   2.169   1.589  1.00  1.00
ATOM     19  CR  ALA     1       1.215   3.044   2.195  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.699   1.173   0.487  1.00  1.00
ATOM      5  CLP ALA     1      -2.464   0.631   1.079  1.00  1.00
ATOM      6  OL  ALA     1      -2.402   0.386   2.275  1.00  1.00
ATOM      7  NL  ALA     1      -1.434   0.437   0.260  1.00  1.00
ATOM      8  HL  ALA     1      -1.516   0.652  -0.701  1.00  1.00
ATOM      9  CA  ALA     1      -0.174  -0.174   0.667  1.00  1.00
ATOM     10  HA  ALA     1      -0.377  -0.924   1.411  1.00  1.00
ATOM     11  CB  ALA     1       0.451  -0.859  -0.570  1.00  1.00
ATOM     15  CRP ALA     1       0.839   0.801   1.280  1.00  1.00
ATOM     16  OR  ALA     1       1.999   0.474   1.468  1.00  1.00
ATOM     17  NR  ALA     1       0.404   2.024   1.627  1.00  1.00
ATOM     18  HR  ALA     1      -0.565   2.225   1.505  1.00  1.00
ATOM     19  CR  ALA     1       1.262   3.025   2.214  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.653   0.990   1.121  1.00  1.00
ATOM      5  CLP ALA     1      -2.321   0.364   1.249  1.00  1.00
ATOM      6  OL  ALA     1      -2.006  -0.222   2.265  1.00  1.00
ATOM      7  NL  ALA     1      -1.498   0.501   0.205  1.00  1.00
ATOM      8  HL  ALA     1      -1.794   0.978  -0.603  1.00  1.00
ATOM      9  CA  ALA     1      -0.190  -0.127   0.128  1.00  1.00
ATOM     10  HA  ALA     1      -0.216  -1.086   0.627  1.00  1.00
ATOM     11  CB  ALA     1       0.159  -0.359  -1.359  1.00  1.00
ATOM     15  CRP ALA     1       0.933   0.668   0.793  1.00  1.00
ATOM     16  OR  ALA     1       2.107   0.313   0.705  1.00  1.00
ATOM     17  NR  ALA     1       0.604   1.770   1.498  1.00  1.00
ATOM     18  HR  ALA     1      -0.359   1.986   1.593  1.00  1.00
ATOM     19  CR  ALA     1       1.573   2.595   2.158  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.641   0.954   1.179  1.00  1.00
ATOM      5  CLP ALA     1      -2.294   0.335   1.290  1.00  1.00
ATOM      6  OL  ALA     1      -1.964  -0.273   2.288  1.00  1.00
ATOM      7  NL  ALA     1      -1.485   0.499   0.235  1.00  1.00
ATOM      8  HL  ALA     1      -1.803   0.995  -0.564  1.00  1.00
ATOM      9  CA  ALA     1      -0.175  -0.118   0.130  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.077   0.601  1.00  1.00
ATOM     11  CB  ALA     1       0.162  -0.300  -1.355  1.00  1.00
ATOM     15  CRP ALA     1       0.952   0.671   0.815  1.00  1.00
ATOM     16  OR  ALA     1       2.104   0.260   0.791  1.00  1.00
ATOM     17  NR  ALA     1       0.633   1.808   1.450  1.00  1.00
ATOM     18  HR  ALA     1      -0.328   2.065   1.503  1.00  1.00
ATOM     19  CR  ALA     1       1.608   2.627   2.129  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.635   0.925   1.244  1.00  1.00
ATOM      5  CLP ALA     1      -2.297   0.305   1.309  1.00  1.00
ATOM      6  OL  ALA     1      -1.941  -0.334   2.290  1.00  1.00
ATOM      7  NL  ALA     1      -1.500   0.490   0.251  1.00  1.00
ATOM      8  HL  ALA     1      -1.827   1.009  -0.537  1.00  1.00
ATOM      9  CA  ALA     1      -0.178  -0.110   0.119  1.00  1.00
ATOM     10  HA  ALA     1      -0.205  -1.094   0.536  1.00  1.00
ATOM     11  CB  ALA     1       0.147  -0.217  -1.379  1.00  1.00
ATOM     15  CRP ALA     1       0.943   0.643   0.832  1.00  1.00
ATOM     16  OR  ALA     1       2.074   0.198   0.871  1.00  1.00
ATOM     17  NR  ALA     1       0.637   1.821   1.423  1.00  1.00
ATOM     18  HR  ALA     1      -0.311   2.123   1.418  1.00  1.00
ATOM     19  CR  ALA     1       1.602   2.629   2.109  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.632   0.856   1.331  1.00  1.00
ATOM      5  CLP ALA     1      -2.282   0.250   1.355  1.00  1.00
ATOM      6  OL  ALA     1      -1.906  -0.403   2.301  1.00  1.00
ATOM      7  NL  ALA     1      -1.515   0.478   0.275  1.00  1.00
ATOM      8  HL  ALA     1      -1.860   0.990  -0.485  1.00  1.00
ATOM      9  CA  ALA     1      -0.192  -0.105   0.098  1.00  1.00
ATOM     10  HA  ALA     1      -0.204  -1.121   0.473  1.00  1.00
ATOM     11  CB  ALA     1       0.129  -0.136  -1.408  1.00  1.00
ATOM     15  CRP ALA     1       0.931   0.615   0.844  1.00  1.00
ATOM     16  OR  ALA     1       2.043   0.122   0.934  1.00  1.00
ATOM     17  NR  ALA     1       0.651   1.819   1.388  1.00  1.00
ATOM     18  HR  ALA     1      -0.283   2.155   1.349  1.00  1.00
ATOM     19  CR  ALA     1       1.624   2.595   2.115  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.628   0.823   1.358  1.00  1.00
ATOM      5  CLP ALA     1      -2.277   0.241   1.370  1.00  1.00
ATOM      6  OL  ALA     1      -1.871  -0.396   2.325  1.00  1.00
ATOM      7  NL  ALA     1      -1.525   0.469   0.284  1.00  1.00
ATOM      8  HL  ALA     1      -1.898   0.970  -0.482  1.00  1.00
ATOM      9  CA  ALA     1      -0.195  -0.094   0.086  1.00  1.00
ATOM     10  HA  ALA     1      -0.203  -1.122   0.423  1.00  1.00
ATOM     11  CB  ALA     1       0.146  -0.058  -1.413  1.00  1.00
ATOM     15  CRP ALA     1       0.919   0.599   0.874  1.00  1.00
ATOM     16  OR  ALA     1       1.997   0.065   1.039  1.00  1.00
ATOM     17  NR  ALA     1       0.655   1.830   1.373  1.00  1.00
ATOM     18  HR  ALA     1      -0.248   2.200   1.261  1.00  1.00
ATOM     19  CR  ALA     1       1.625   2.581   2.124  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.539   0.055   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -2.117  -0.208   1.378  1.00  1.00
ATOM      6  OL  ALA     1      -1.453  -0.902   2.125  1.00  1.00
ATOM      7  NL  ALA     1      -1.602   0.351   0.289  1.00  1.00
ATOM      8  HL  ALA     1      -2.185   0.875  -0.310  1.00  1.00
ATOM      9  CA  ALA     1      -0.243   0.129  -0.186  1.00  1.00
ATOM     10  HA  ALA     1      -0.041  -0.924  -0.159  1.00  1.00
ATOM     11  CB  ALA     1      -0.153   0.625  -1.651  1.00  1.00
ATOM     15  CRP ALA     1       0.852   0.806   0.637  1.00  1.00
ATOM     16  OR  ALA     1       2.007   0.400   0.594  1.00  1.00
ATOM     17  NR  ALA     1       0.508   1.855   1.401  1.00  1.00
ATOM     18  HR  ALA     1      -0.445   2.112   1.454  1.00  1.00
ATOM     19  CR  ALA     1       1.460   2.569   2.226  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.578   0.084   1.603  1.00  1.00
ATOM      5  CLP ALA     1      -2.140  -0.156   1.375  1.00  1.00
ATOM      6  OL  ALA     1      -1.473  -0.732   2.197  1.00  1.00
ATOM      7  NL  ALA     1      -1.623   0.335   0.237  1.00  1.00
ATOM      8  HL  ALA     1      -2.220   0.753  -0.416  1.00  1.00
ATOM      9  CA  ALA     1      -0.253   0.120  -0.195  1.00  1.00
ATOM     10  HA  ALA     1      -0.048  -0.931  -0.153  1.00  1.00
ATOM     11  CB  ALA     1      -0.128   0.612  -1.663  1.00  1.00
ATOM     15  CRP ALA     1       0.823   0.801   0.637  1.00  1.00
ATOM     16  OR  ALA     1       1.969   0.367   0.665  1.00  1.00
ATOM     17  NR  ALA     1       0.477   1.912   1.333  1.00  1.00
ATOM     18  HR  ALA     1      -0.468   2.199   1.317  1.00  1.00
ATOM     19  CR  ALA     1       1.410   2.627   2.163  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.113   1.661   1.504  1.00  1.00
ATOM      5  CLP ALA     1      -1.769   1.059   1.566  1.00  1.00
ATOM      6  OL  ALA     1      -1.201   0.940   2.629  1.00  1.00
ATOM      7  NL  ALA     1      -1.219   0.714   0.392  1.00  1.00
ATOM      8  HL  ALA     1      -1.742   0.797  -0.435  1.00  1.00
ATOM      9  CA  ALA     1       0.058   0.023   0.242  1.00  1.00
ATOM     10  HA  ALA     1      -0.001  -0.896   0.782  1.00  1.00
ATOM     11  CB  ALA     1       0.235  -0.295  -1.249  1.00  1.00
ATOM     15  CRP ALA     1       1.299   0.757   0.745  1.00  1.00
ATOM     16  OR  ALA     1       2.276   0.138   1.135  1.00  1.00
ATOM     17  NR  ALA     1       1.277   2.102   0.736  1.00  1.00
ATOM     18  HR  ALA     1       0.447   2.567   0.458  1.00  1.00
ATOM     19  CR  ALA     1       2.391   2.896   1.191  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.089   1.850   1.546  1.00  1.00
ATOM      5  CLP ALA     1      -1.667   1.457   1.629  1.00  1.00
ATOM      6  OL  ALA     1      -0.974   1.868   2.533  1.00  1.00
ATOM      7  NL  ALA     1      -1.204   0.683   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -1.844   0.360  -0.021  1.00  1.00
ATOM      9  CA  ALA     1       0.126   0.105   0.564  1.00  1.00
ATOM     10  HA  ALA     1       0.239  -0.555   1.391  1.00  1.00
ATOM     11  CB  ALA     1       0.215  -0.722  -0.739  1.00  1.00
ATOM     15  CRP ALA     1       1.311   1.068   0.623  1.00  1.00
ATOM     16  OR  ALA     1       2.369   0.726   1.149  1.00  1.00
ATOM     17  NR  ALA     1       1.156   2.292   0.077  1.00  1.00
ATOM     18  HR  ALA     1       0.273   2.549  -0.285  1.00  1.00
ATOM     19  CR  ALA     1       2.201   3.277   0.107  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.102   1.775   1.619  1.00  1.00
ATOM      5  CLP ALA     1      -1.661   1.466   1.659  1.00  1.00
ATOM      6  OL  ALA     1      -0.945   1.961   2.476  1.00  1.00
ATOM      7  NL  ALA     1      -1.205   0.663   0.688  1.00  1.00
ATOM      8  HL  ALA     1      -1.854   0.269   0.091  1.00  1.00
ATOM      9  CA  ALA     1       0.147   0.134   0.561  1.00  1.00
ATOM     10  HA  ALA     1       0.300  -0.545   1.355  1.00  1.00
ATOM     11  CB  ALA     1       0.237  -0.632  -0.776  1.00  1.00
ATOM     15  CRP ALA     1       1.306   1.133   0.628  1.00  1.00
ATOM     16  OR  ALA     1       2.361   0.819   1.176  1.00  1.00
ATOM     17  NR  ALA     1       1.129   2.345   0.068  1.00  1.00
ATOM     18  HR  ALA     1       0.252   2.577  -0.315  1.00  1.00
ATOM     19  CR  ALA     1       2.150   3.364   0.108  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.137   1.689   1.564  1.00  1.00
ATOM      5  CLP ALA     1      -1.674   1.466   1.595  1.00  1.00
ATOM      6  OL  ALA     1      -0.991   2.041   2.377  1.00  1.00
ATOM      7  NL  ALA     1      -1.178   0.640   0.664  1.00  1.00
ATOM      8  HL  ALA     1      -1.829   0.190   0.106  1.00  1.00
ATOM      9  CA  ALA     1       0.192   0.170   0.547  1.00  1.00
ATOM     10  HA  ALA     1       0.347  -0.550   1.313  1.00  1.00
ATOM     11  CB  ALA     1       0.333  -0.536  -0.821  1.00  1.00
ATOM     15  CRP ALA     1       1.325   1.194   0.686  1.00  1.00
ATOM     16  OR  ALA     1       2.348   0.906   1.293  1.00  1.00
ATOM     17  NR  ALA     1       1.165   2.398   0.103  1.00  1.00
ATOM     18  HR  ALA     1       0.311   2.617  -0.339  1.00  1.00
ATOM     19  CR  ALA     1       2.173   3.424   0.206  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.342   1.726   1.297  1.00  1.00
ATOM      5  CLP ALA     1      -1.882   1.644   1.449  1.00  1.00
ATOM      6  OL  ALA     1      -1.296   2.423   2.124  1.00  1.00
ATOM      7  NL  ALA     1      -1.259   0.684   0.740  1.00  1.00
ATOM      8  HL  ALA     1      -1.839   0.091   0.256  1.00  1.00
ATOM      9  CA  ALA     1       0.138   0.295   0.784  1.00  1.00
ATOM     10  HA  ALA     1       0.267  -0.321   1.638  1.00  1.00
ATOM     11  CB  ALA     1       0.437  -0.541  -0.481  1.00  1.00
ATOM     15  CRP ALA     1       1.207   1.385   0.899  1.00  1.00
ATOM     16  OR  ALA     1       2.160   1.248   1.674  1.00  1.00
ATOM     17  NR  ALA     1       1.092   2.478   0.129  1.00  1.00
ATOM     18  HR  ALA     1       0.291   2.586  -0.440  1.00  1.00
ATOM     19  CR  ALA     1       2.044   3.567   0.190  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.361   1.726   1.315  1.00  1.00
ATOM      5  CLP ALA     1      -1.890   1.687   1.423  1.00  1.00
ATOM      6  OL  ALA     1      -1.302   2.522   2.029  1.00  1.00
ATOM      7  NL  ALA     1      -1.285   0.691   0.757  1.00  1.00
ATOM      8  HL  ALA     1      -1.865   0.049   0.326  1.00  1.00
ATOM      9  CA  ALA     1       0.123   0.321   0.749  1.00  1.00
ATOM     10  HA  ALA     1       0.270  -0.331   1.585  1.00  1.00
ATOM     11  CB  ALA     1       0.408  -0.470  -0.534  1.00  1.00
ATOM     15  CRP ALA     1       1.192   1.410   0.900  1.00  1.00
ATOM     16  OR  ALA     1       2.114   1.273   1.701  1.00  1.00
ATOM     17  NR  ALA     1       1.111   2.493   0.112  1.00  1.00
ATOM     18  HR  ALA     1       0.326   2.609  -0.490  1.00  1.00
ATOM     19  CR  ALA     1       2.068   3.578   0.188  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.419   1.747   1.251  1.00  1.00
ATOM      5  CLP ALA     1      -1.947   1.630   1.371  1.00  1.00
ATOM      6  OL  ALA     1      -1.331   2.379   2.060  1.00  1.00
ATOM      7  NL  ALA     1      -1.380   0.668   0.616  1.00  1.00
ATOM      8  HL  ALA     1      -1.992   0.115   0.104  1.00  1.00
ATOM      9  CA  ALA     1       0.007   0.227   0.571  1.00  1.00
ATOM     10  HA  ALA     1       0.086  -0.578   1.262  1.00  1.00
ATOM     11  CB  ALA     1       0.288  -0.306  -0.835  1.00  1.00
ATOM     15  CRP ALA     1       1.132   1.190   0.974  1.00  1.00
ATOM     16  OR  ALA     1       1.974   0.858   1.808  1.00  1.00
ATOM     17  NR  ALA     1       1.199   2.390   0.352  1.00  1.00
ATOM     18  HR  ALA     1       0.482   2.643  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.218   3.363   0.657  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.430   1.748   1.261  1.00  1.00
ATOM      5  CLP ALA     1      -1.958   1.650   1.340  1.00  1.00
ATOM      6  OL  ALA     1      -1.333   2.471   1.961  1.00  1.00
ATOM      7  NL  ALA     1      -1.392   0.653   0.642  1.00  1.00
ATOM      8  HL  ALA     1      -2.018   0.061   0.177  1.00  1.00
ATOM      9  CA  ALA     1      -0.005   0.219   0.569  1.00  1.00
ATOM     10  HA  ALA     1       0.083  -0.615   1.230  1.00  1.00
ATOM     11  CB  ALA     1       0.266  -0.275  -0.863  1.00  1.00
ATOM     15  CRP ALA     1       1.126   1.166   0.993  1.00  1.00
ATOM     16  OR  ALA     1       1.918   0.834   1.868  1.00  1.00
ATOM     17  NR  ALA     1       1.248   2.346   0.359  1.00  1.00
ATOM     18  HR  ALA     1       0.548   2.609  -0.299  1.00  1.00
ATOM     19  CR  ALA     1       2.271   3.308   0.675  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.438   1.702   1.306  1.00  1.00
ATOM      5  CLP ALA     1      -1.962   1.659   1.317  1.00  1.00
ATOM      6  OL  ALA     1      -1.332   2.532   1.870  1.00  1.00
ATOM      7  NL  ALA     1      -1.406   0.632   0.671  1.00  1.00
ATOM      8  HL  ALA     1      -2.029   0.002   0.252  1.00  1.00
ATOM      9  CA  ALA     1      -0.007   0.228   0.554  1.00  1.00
ATOM     10  HA  ALA     1       0.103  -0.631   1.184  1.00  1.00
ATOM     11  CB  ALA     1       0.255  -0.224  -0.899  1.00  1.00
ATOM     15  CRP ALA     1       1.124   1.169   1.002  1.00  1.00
ATOM     16  OR  ALA     1       1.889   0.829   1.901  1.00  1.00
ATOM     17  NR  ALA     1       1.265   2.342   0.365  1.00  1.00
ATOM     18  HR  ALA     1       0.590   2.614  -0.306  1.00  1.00
ATOM     19  CR  ALA     1       2.313   3.280   0.698  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.441   1.677   1.342  1.00  1.00
ATOM      5  CLP ALA     1      -1.971   1.666   1.304  1.00  1.00
ATOM      6  OL  ALA     1      -1.348   2.594   1.774  1.00  1.00
ATOM      7  NL  ALA     1      -1.408   0.602   0.696  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.062   0.329  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.235   0.538  1.00  1.00
ATOM     10  HA  ALA     1       0.114  -0.660   1.127  1.00  1.00
ATOM     11  CB  ALA     1       0.223  -0.161  -0.935  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.153   1.020  1.00  1.00
ATOM     16  OR  ALA     1       1.857   0.813   1.931  1.00  1.00
ATOM     17  NR  ALA     1       1.290   2.335   0.385  1.00  1.00
ATOM     18  HR  ALA     1       0.632   2.617  -0.298  1.00  1.00
ATOM     19  CR  ALA     1       2.337   3.252   0.749  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.443   1.670   1.352  1.00  1.00
ATOM      5  CLP ALA     1      -1.973   1.670   1.295  1.00  1.00
ATOM      6  OL  ALA     1      -1.351   2.609   1.744  1.00  1.00
ATOM      7  NL  ALA     1      -1.409   0.597   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.050  -0.076   0.355  1.00  1.00
ATOM      9  CA  ALA     1      -0.014   0.237   0.533  1.00  1.00
ATOM     10  HA  ALA     1       0.119  -0.663   1.113  1.00  1.00
ATOM     11  CB  ALA     1       0.217  -0.147  -0.945  1.00  1.00
ATOM     15  CRP ALA     1       1.115   1.152   1.023  1.00  1.00
ATOM     16  OR  ALA     1       1.849   0.808   1.938  1.00  1.00
ATOM     17  NR  ALA     1       1.296   2.334   0.388  1.00  1.00
ATOM     18  HR  ALA     1       0.638   2.620  -0.293  1.00  1.00
ATOM     19  CR  ALA     1       2.342   3.249   0.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.451   1.630   1.422  1.00  1.00
ATOM      5  CLP ALA     1      -1.983   1.689   1.248  1.00  1.00
ATOM      6  OL  ALA     1      -1.374   2.689   1.550  1.00  1.00
ATOM      7  NL  ALA     1      -1.421   0.569   0.756  1.00  1.00
ATOM      8  HL  ALA     1      -2.045  -0.151   0.513  1.00  1.00
ATOM      9  CA  ALA     1      -0.017   0.248   0.499  1.00  1.00
ATOM     10  HA  ALA     1       0.149  -0.681   1.023  1.00  1.00
ATOM     11  CB  ALA     1       0.171  -0.057  -0.999  1.00  1.00
ATOM     15  CRP ALA     1       1.111   1.147   1.033  1.00  1.00
ATOM     16  OR  ALA     1       1.807   0.781   1.969  1.00  1.00
ATOM     17  NR  ALA     1       1.327   2.329   0.410  1.00  1.00
ATOM     18  HR  ALA     1       0.679   2.635  -0.277  1.00  1.00
ATOM     19  CR  ALA     1       2.372   3.237   0.799  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.331   1.449   1.617  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.399   1.408  1.00  1.00
ATOM      6  OL  ALA     1      -1.169   2.255   1.904  1.00  1.00
ATOM      7  NL  ALA     1      -1.424   0.371   0.676  1.00  1.00
ATOM      8  HL  ALA     1      -2.118  -0.203   0.289  1.00  1.00
ATOM      9  CA  ALA     1      -0.062   0.001   0.310  1.00  1.00
ATOM     10  HA  ALA     1      -0.008  -1.054   0.497  1.00  1.00
ATOM     11  CB  ALA     1       0.131   0.162  -1.216  1.00  1.00
ATOM     15  CRP ALA     1       1.142   0.546   1.099  1.00  1.00
ATOM     16  OR  ALA     1       1.741  -0.171   1.894  1.00  1.00
ATOM     17  NR  ALA     1       1.537   1.815   0.864  1.00  1.00
ATOM     18  HR  ALA     1       0.963   2.391   0.297  1.00  1.00
ATOM     19  CR  ALA     1       2.669   2.426   1.513  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.321   1.436   1.650  1.00  1.00
ATOM      5  CLP ALA     1      -1.870   1.422   1.372  1.00  1.00
ATOM      6  OL  ALA     1      -1.182   2.323   1.789  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.347   0.697  1.00  1.00
ATOM      8  HL  ALA     1      -2.106  -0.263   0.374  1.00  1.00
ATOM      9  CA  ALA     1      -0.057   0.008   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.002  -1.051   0.446  1.00  1.00
ATOM     11  CB  ALA     1       0.113   0.213  -1.212  1.00  1.00
ATOM     15  CRP ALA     1       1.139   0.538   1.102  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.196   1.881  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.803   0.879  1.00  1.00
ATOM     18  HR  ALA     1       0.972   2.397   0.326  1.00  1.00
ATOM     19  CR  ALA     1       2.672   2.407   1.539  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.318   1.434   1.657  1.00  1.00
ATOM      5  CLP ALA     1      -1.871   1.426   1.363  1.00  1.00
ATOM      6  OL  ALA     1      -1.186   2.341   1.756  1.00  1.00
ATOM      7  NL  ALA     1      -1.422   0.343   0.704  1.00  1.00
ATOM      8  HL  ALA     1      -2.101  -0.279   0.398  1.00  1.00
ATOM      9  CA  ALA     1      -0.058   0.010   0.290  1.00  1.00
ATOM     10  HA  ALA     1       0.005  -1.051   0.433  1.00  1.00
ATOM     11  CB  ALA     1       0.109   0.227  -1.215  1.00  1.00
ATOM     15  CRP ALA     1       1.138   0.536   1.100  1.00  1.00
ATOM     16  OR  ALA     1       1.723  -0.202   1.878  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.802   0.887  1.00  1.00
ATOM     18  HR  ALA     1       0.970   2.398   0.335  1.00  1.00
ATOM     19  CR  ALA     1       2.675   2.402   1.547  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.297   1.417   1.700  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.437   1.310  1.00  1.00
ATOM      6  OL  ALA     1      -1.214   2.432   1.560  1.00  1.00
ATOM      7  NL  ALA     1      -1.412   0.320   0.746  1.00  1.00
ATOM      8  HL  ALA     1      -2.060  -0.372   0.544  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.025   0.282  1.00  1.00
ATOM     10  HA  ALA     1       0.023  -1.051   0.357  1.00  1.00
ATOM     11  CB  ALA     1       0.071   0.308  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.141   0.510   1.103  1.00  1.00
ATOM     16  OR  ALA     1       1.724  -0.245   1.863  1.00  1.00
ATOM     17  NR  ALA     1       1.541   1.794   0.938  1.00  1.00
ATOM     18  HR  ALA     1       0.957   2.397   0.401  1.00  1.00
ATOM     19  CR  ALA     1       2.683   2.371   1.604  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.283   1.421   1.730  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.449   1.277  1.00  1.00
ATOM      6  OL  ALA     1      -1.222   2.476   1.436  1.00  1.00
ATOM      7  NL  ALA     1      -1.405   0.299   0.773  1.00  1.00
ATOM      8  HL  ALA     1      -2.034  -0.422   0.640  1.00  1.00
ATOM      9  CA  ALA     1      -0.063   0.028   0.272  1.00  1.00
ATOM     10  HA  ALA     1       0.015  -1.050   0.307  1.00  1.00
ATOM     11  CB  ALA     1       0.057   0.364  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.134   0.492   1.093  1.00  1.00
ATOM     16  OR  ALA     1       1.729  -0.288   1.825  1.00  1.00
ATOM     17  NR  ALA     1       1.539   1.779   0.976  1.00  1.00
ATOM     18  HR  ALA     1       0.945   2.388   0.456  1.00  1.00
ATOM     19  CR  ALA     1       2.682   2.335   1.653  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.265   1.435   1.760  1.00  1.00
ATOM      5  CLP ALA     1      -1.868   1.457   1.257  1.00  1.00
ATOM      6  OL  ALA     1      -1.229   2.500   1.343  1.00  1.00
ATOM      7  NL  ALA     1      -1.398   0.292   0.802  1.00  1.00
ATOM      8  HL  ALA     1      -2.014  -0.454   0.728  1.00  1.00
ATOM      9  CA  ALA     1      -0.067   0.024   0.264  1.00  1.00
ATOM     10  HA  ALA     1       0.011  -1.049   0.257  1.00  1.00
ATOM     11  CB  ALA     1       0.028   0.426  -1.206  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.464   1.092  1.00  1.00
ATOM     16  OR  ALA     1       1.748  -0.346   1.781  1.00  1.00
ATOM     17  NR  ALA     1       1.532   1.754   1.029  1.00  1.00
ATOM     18  HR  ALA     1       0.931   2.385   0.536  1.00  1.00
ATOM     19  CR  ALA     1       2.676   2.280   1.721  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.236   1.453   1.772  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.473   1.217  1.00  1.00
ATOM      6  OL  ALA     1      -1.244   2.522   1.222  1.00  1.00
ATOM      7  NL  ALA     1      -1.388   0.292   0.824  1.00  1.00
ATOM      8  HL  ALA     1      -1.982  -0.485   0.827  1.00  1.00
ATOM      9  CA  ALA     1      -0.066   0.031   0.248  1.00  1.00
ATOM     10  HA  ALA     1       0.018  -1.048   0.230  1.00  1.00
ATOM     11  CB  ALA     1       0.011   0.464  -1.213  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.452   1.088  1.00  1.00
ATOM     16  OR  ALA     1       1.767  -0.373   1.737  1.00  1.00
ATOM     17  NR  ALA     1       1.517   1.749   1.061  1.00  1.00
ATOM     18  HR  ALA     1       0.906   2.387   0.586  1.00  1.00
ATOM     19  CR  ALA     1       2.660   2.262   1.754  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.225   1.461   1.784  1.00  1.00
ATOM      5  CLP ALA     1      -1.878   1.466   1.191  1.00  1.00
ATOM      6  OL  ALA     1      -1.276   2.527   1.106  1.00  1.00
ATOM      7  NL  ALA     1      -1.375   0.274   0.839  1.00  1.00
ATOM      8  HL  ALA     1      -1.947  -0.517   0.921  1.00  1.00
ATOM      9  CA  ALA     1      -0.077   0.024   0.236  1.00  1.00
ATOM     10  HA  ALA     1       0.009  -1.048   0.194  1.00  1.00
ATOM     11  CB  ALA     1      -0.004   0.503  -1.214  1.00  1.00
ATOM     15  CRP ALA     1       1.144   0.436   1.066  1.00  1.00
ATOM     16  OR  ALA     1       1.800  -0.403   1.678  1.00  1.00
ATOM     17  NR  ALA     1       1.483   1.736   1.091  1.00  1.00
ATOM     18  HR  ALA     1       0.861   2.388   0.647  1.00  1.00
ATOM     19  CR  ALA     1       2.642   2.246   1.792  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.212   1.465   1.797  1.00  1.00
ATOM      5  CLP ALA     1      -1.874   1.470   1.168  1.00  1.00
ATOM      6  OL  ALA     1      -1.286   2.526   1.008  1.00  1.00
ATOM      7  NL  ALA     1      -1.363   0.265   0.860  1.00  1.00
ATOM      8  HL  ALA     1      -1.914  -0.534   1.016  1.00  1.00
ATOM      9  CA  ALA     1      -0.074   0.012   0.232  1.00  1.00
ATOM     10  HA  ALA     1       0.001  -1.058   0.173  1.00  1.00
ATOM     11  CB  ALA     1      -0.020   0.528  -1.210  1.00  1.00
ATOM     15  CRP ALA     1       1.147   0.408   1.060  1.00  1.00
ATOM     16  OR  ALA     1       1.827  -0.445   1.625  1.00  1.00
ATOM     17  NR  ALA     1       1.461   1.721   1.140  1.00  1.00
ATOM     18  HR  ALA     1       0.821   2.361   0.731  1.00  1.00
ATOM     19  CR  ALA     1       2.614   2.214   1.845  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.185   1.487   1.790  1.00  1.00
ATOM      5  CLP ALA     1      -1.865   1.480   1.139  1.00  1.00
ATOM      6  OL  ALA     1      -1.293   2.532   0.896  1.00  1.00
ATOM      7  NL  ALA     1      -1.349   0.268   0.862  1.00  1.00
ATOM      8  HL  ALA     1      -1.881  -0.527   1.095  1.00  1.00
ATOM      9  CA  ALA     1      -0.065   0.013   0.226  1.00  1.00
ATOM     10  HA  ALA     1      -0.006  -1.063   0.151  1.00  1.00
ATOM     11  CB  ALA     1      -0.019   0.539  -1.224  1.00  1.00
ATOM     15  CRP ALA     1       1.170   0.398   1.031  1.00  1.00
ATOM     16  OR  ALA     1       1.871  -0.463   1.540  1.00  1.00
ATOM     17  NR  ALA     1       1.447   1.706   1.159  1.00  1.00
ATOM     18  HR  ALA     1       0.788   2.362   0.800  1.00  1.00
ATOM     19  CR  ALA     1       2.602   2.205   1.868  1.00  1.00
END
ATOM      1  CL  ALA     1      -3.257   1.605   1.105  1.00  1.00
ATOM      5  CLP ALA     1      -1.941   1.459   0.447  1.00  1.00
ATOM      6  OL  ALA     1      -1.481   2.369  -0.223  1.00  1.00
ATOM      7  NL  ALA     1      -1.303   0.291   0.647  1.00  1.00
ATOM      8  HL  ALA     1      -1.743  -0.379   1.229  1.00  1.00
ATOM      9  CA  ALA     1      -0.011  -0.077   0.099  1.00  1.00
ATOM     10  HA  ALA     1       0.155  -1.099   0.417  1.00  1.00
ATOM     11  CB  ALA     1       0.001  -0.097  -1.439  1.00  1.00
ATOM     15  CRP ALA     1       1.191   0.673   0.683  1.00  1.00
ATOM     16  OR  ALA     1       2.015   0.103   1.375  1.00  1.00
ATOM     17  NR  ALA     1       1.303   1.983   0.393  1.00  1.00
ATOM     18  HR  ALA     1       0.553   2.411  -0.109  1.00  1.00
ATOM     19  CR  ALA     1       2.395   2.811   0.843  1.00  1.00
END
FIXED
  
 TYPE the manner in which RMSD alignment is performed=OPTIMAL-FAST
p1b_indThe CONSTANT action with label p1b_ind calculates the following quantities:
 Quantity   
 Type   
 Description  
p1b_ind
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42
p1b: GEOMETRIC_PATHDistance along and from a path calculated using geometric formulas More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=p1b_data.disp  PROPERTYthe label of a value that contains the coordinates we are projecting these points onto=p1b_ind REFERENCElabels for actions that contain reference coordinates for each point on the path=p1b_data_ref METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL-FAST ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp
p1b_dispThe AVERAGE_PATH_DISPLACEMENT action with label p1b_disp calculates the following quantities:
 Quantity   
 Type   
 Description  
p1b_disp
matrix
matrix containing the average displacement between the trajectory and each of the landmarks that makes up the path: AVERAGE_PATH_DISPLACEMENTAccumulate the distances between the reference frames in the paths and the configurations visited More details ARGthe labels of the matrix that contains the vectors of displacements from each frame in the path=p1b_data.disp HALFLIFE the number of MD steps after which a previously measured path distance weighs only 50 percent in the average=-1 CLEAR the frequency with which to clear all the accumulated data=1000 METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL-FAST ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp REFERENCElabels for actions that contain reference coordinates for each point on the path=p1b_data_ref
REPARAMETERIZE_PATHTake an input path with frames that are not equally spaced and make the frames equally spaced More details DISPLACE_FRAMESlabel of an action that tells us how to displace the frames=p1b_disp FIXED the frames in the path to fix=1,42 STRIDE the frequency with which to reparameterize the path=1000 METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL-FAST ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp REFERENCElabels for actions that contain reference coordinates for each point on the path=p1b_data_ref
The REPARAMETERIZE_PATH action with label  calculates somethingDUMPPDBOutput PDB file. More details DESCRIPTIONthe title to use for your PDB output=PATH STRIDE the frequency with which the atoms should be output=20000 FMTthe format that should be used to output real numbers in the title=%f FILEthe name of the file on which to output these quantities=out-path.pdb ATOMSvalue containing positions of atoms that should be output=p1b_data_ref ATOM_INDICESthe indices of the atoms in your PDB output=1,5,6,7,8,9,10,11,15,16,17,18,19 RESIDUE_INDICESthe indices of the residues in your PDB output=1,1,1,1,1,1,1,1,1,1,1,1,1 OCCUPANCY vector of values to output in the occupancy column of the pdb file=1,1,1,1,1,1,1,1,1,1,1,1,1 BETA vector of values to output in the beta column of the pdb file=1,1,1,1,1,1,1,1,1,1,1,1,1
# --- 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=p1b.* FILEthe name of the file on which to output these quantities=colvar_b STRIDE the frequency with which the quantities of interest should be output=1

As we have not used the PROPERTY keyword in the input the $i$ values in the equation for $s$ above are set equal to 1, 2, 3... Furthermore, when an input like the one above is used the vectors $\mathbf{v}_1$, $\mathbf{v}_2$ and $\mathbf{v}_3$ from the expression above are computed using an RMSD action with the DISPLACEMENT flag enabled. The instaneous structure is thus aligned with the reference structures so as to remove motions due to translation of the center of mass and rotation of the reference frame. These vector of atomic displacements that do not include the translation and rotation are also used in the AVERAGE_PATH_DISPLACEMENT action that is used to update the path.

As we have not used the PROPERTY keyword in the input the $i$ values in the equation for $s$ above are set equal to 1, 2, 3...

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

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
FIXED	compulsory	none	the positions in the list of input frames of the two path nodes whose positions remain fixed during the path optimization
HALFLIFE	compulsory	-1	the number of MD steps after which a previously measured path distance weighs only 50 percent in the average
UPDATE	compulsory	none	the frequency with which the path should be updated
FMT	compulsory	%f	the format to use for output files
WSTRIDE	compulsory	0,	frequency with which to write out the path
PROPERTY	optional	not used	read in path coordinates by finding option with this label in remark of pdb frames
WFILE	optional	not used	file on which to write out the path

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)
• G. Díaz Leines, B. Ensing, Path Finding on High-Dimensional Free Energy Landscapes. Physical Review Letters. 109 (2012)