Action: GEOMETRIC_PATH

Module	mapping
Description	Usage
Distance along and from a path calculated using geometric formulas

Details and examples

Distance along and from a path calculated using geometric formulas

The Path Collective Variables developed by Branduardi and that are described in the first paper that is cited below alow one to compute the progress along a high-dimensional path and the distance from the high-dimensional path. The method introduced in that paper is implemented in the shortcut PATH. This action provides an implementation of the alternative method for calculating the position on and distance from the path that was proposed by Diaz Leines and Ensing in the second paper that is cited below. In their method, the progress along the path $s$ is calculated using:

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

where $\mathbf{v}_1$ 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:

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

The symbols here are as they were for $s$.

Please note that the shortcut GPATH provides an interface to this action that is less flexible than using this action directly but that is easier to use.

Examples

The example input below shows how to use this action

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

#SETTINGS INPUTFILES=regtest/mapping/rt-adapt/mypath.pdb
# Calculate the instaneous position in the high dimensional space
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
# Read in the refence coordinates from the path
ref_d1xThe PDB2CONSTANT action with label ref_d1x calculates the following quantities:
 Quantity   
 Type   
 Description  
ref_d1x
vector
a value that is constructed from the information in the PDB file: PDB2CONSTANTCreate a constant value from a PDB input file This action is a shortcut and it has hidden defaults. 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
ref_d1x: PDB2CONSTANTCreate a constant value from a PDB input file This action is a shortcut and uses the defaults shown here. 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  NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0
# PLUMED interprets the command:
# ref_d1x: PDB2CONSTANT REFERENCE=regtest/mapping/rt-adapt/mypath.pdb ARG=d1.x
# as follows (Click the red comment above to revert to the short version of the input):
ref_d1xThe CONSTANT action with label ref_d1x calculates the following quantities:
 Quantity   
 Type   
 Description  
ref_d1x
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=1.12,0.99,0.86,0.73,0.6,0.47,0.34,0.21,0.08,-0.05,-0.18,-0.31,-0.44,-0.57,-0.7,-0.83,-0.96,-1.09,-1.22,-1.35
# --- End of included input --- ref_d1yThe PDB2CONSTANT action with label ref_d1y calculates the following quantities:
 Quantity   
 Type   
 Description  
ref_d1y
vector
a value that is constructed from the information in the PDB file: PDB2CONSTANTCreate a constant value from a PDB input file This action is a shortcut and it has hidden defaults. 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
ref_d1y: PDB2CONSTANTCreate a constant value from a PDB input file This action is a shortcut and uses the defaults shown here. 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  NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0
# PLUMED interprets the command:
# ref_d1y: PDB2CONSTANT REFERENCE=regtest/mapping/rt-adapt/mypath.pdb ARG=d1.y
# as follows (Click the red comment above to revert to the short version of the input):
ref_d1yThe CONSTANT action with label ref_d1y calculates the following quantities:
 Quantity   
 Type   
 Description  
ref_d1y
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=-0.6,-0.45,-0.3,-0.15,0,0.15,0.3,0.45,0.6,0.75,0.9,1.05,1.2,1.35,1.5,1.65,1.8,1.95,2.1,2.25
# --- End of included input --- pathThe CONSTANT action with label path calculates the following quantities:
 Quantity   
 Type   
 Description  
path
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More details VALUESthe numbers that are in your constant value=-0.4,-0.3,-0.2,-0.1,0,0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.4,1.5
path: CONSTANTCreate a constant value that can be passed to actions This action uses the defaults shown here. More details VALUESthe numbers that are in your constant value=-0.4,-0.3,-0.2,-0.1,0,0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.4,1.5  NROWS the number of rows in your input matrix=0 NCOLS the number of columns in your matrix=0
# Now calculate the differences between our instantaneous position and the milestones on the high dimensional space
d1_dataPThe DISPLACEMENT action with label d1_dataP calculates the following quantities:
 Quantity   
 Type   
 Description  
d1_dataP
matrix
the differences between the input arguments: DISPLACEMENTCalculate the displacement vector between the pair of input vectors This action is a shortcut. More details ARG2The point that we are calculating the distance to=d1.x,d1.y ARG1The point that we are calculating the distance from=ref_d1x,ref_d1y
# PLUMED interprets the command:
# d1_dataP: DISPLACEMENT ARG2=d1.x,d1.y ARG1=ref_d1x,ref_d1y
# as follows (Click the red comment above to revert to the short version of the input):
d1_dataP_ref_d1x_diffThe DIFFERENCE action with label d1_dataP_ref_d1x_diff calculates the following quantities:
 Quantity   
 Type   
 Description  
d1_dataP_ref_d1x_diff
vector
the vector obtained by doing an element-wise application of a function that measures the difference to the input vectors: DIFFERENCECalculate the differences between two scalars or vectors More details ARGthe values input to this function=ref_d1x,d1.x
d1_dataP_ref_d1y_diffThe DIFFERENCE action with label d1_dataP_ref_d1y_diff calculates the following quantities:
 Quantity   
 Type   
 Description  
d1_dataP_ref_d1y_diff
vector
the vector obtained by doing an element-wise application of a function that measures the difference to the input vectors: DIFFERENCECalculate the differences between two scalars or vectors More details ARGthe values input to this function=ref_d1y,d1.y
d1_dataPThe VSTACK action with label d1_dataP calculates the following quantities:
 Quantity   
 Type   
 Description  
d1_dataP
matrix
a matrix that contains the input vectors in its columns: VSTACKCreate a matrix by stacking vectors together More details ARGthe values that you would like to stack together to construct the output matrix=d1_dataP_ref_d1x_diff,d1_dataP_ref_d1y_diff
# --- End of included input --- # We need the vectors pointing from the reference positions to the instantaneous positions here which is
# minus the vector calculated above. Remember we can only specify the vectors in ARG1 for the DISPLACEMENT command
d1_dataThe CUSTOM action with label d1_data calculates the following quantities:
 Quantity   
 Type   
 Description  
d1_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=d1_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
# And finally the path CV
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: 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=d1_data 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=ref_d1x,ref_d1y PROPERTYthe label of a value that contains the coordinates we are projecting these points onto=path
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. The input above includes actions (PDB2CONSTANT) that set up constant values that hold the values of the arguments for each of the milestones on the path. A DISPLACEMENT shortcut is then used to calculate the vectors connecting each of the path milestones to the instantenous coordinates of the system in the high dimensional space. Notice, how the METRIC keyword is used in the input to GEOMETRIC_PATH. This keyword is necessary as the vectors connecting adjacent milestones on the path appear in the equations for $s$ and $z$ above. The METRIC keyword tells this action how distances between frames should be calculated. There are essentially two options that we have tested here. You can use DIFFERENCE as has been done above. In that case the assumption is the path milestones are vectors of coordinates and the difference $\mathbf{v}$ between two of them, $\mathbf{m}_1$ and $\mathbf{m}_2$, can be calculated as:

$$\mathbf{v} = \mathbf{m}_1 - \mathbf{m}_2$$

with periodic variables treated appropriately. Alternatively, the path milestones might be the positions of atoms and you may want to calculate differences between them using an RMSD action as has been done in the example below.

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

##SETTINGS INPUTFILES=regtest/trajectories/path_msd/all.pdb
# Positions for all the frames in the path
pathThe CONSTANT action with label path calculates the following quantities:
 Quantity   
 Type   
 Description  
path
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. 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
path: CONSTANTCreate a constant value that can be passed to actions This action uses the defaults shown here. 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  NROWS the number of rows in your input matrix=0 NCOLS the number of columns in your matrix=0
# Calculate the vectors connecting the instantaneous position to the path milesones
vecsThe RMSD action with label vecs calculates the following quantities:
 Quantity   
 Type   
 Description  
vecs.dist
vector
the RMSD distance the atoms have moved
vecs.disp
matrix
the vector of displacements for the atoms: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. 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
vecs: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. 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  NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0
# PLUMED interprets the command:
# vecs: RMSD DISPLACEMENT SQUARED REFERENCE=regtest/trajectories/path_msd/all.pdb TYPE=OPTIMAL
# as follows (Click the red comment above to revert to the short version of the input):
vecs_refThe CONSTANT action with label vecs_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
vecs_ref
matrix
the constant value that was read from the plumed input: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
regtest/trajectories/path_msd/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
  
 NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0
WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1,5,6,7,8,9,10,11,15,16,17,18,19
The WHOLEMOLECULES action with label  calculates somethingvecs_cposThe POSITION action with label vecs_cpos calculates the following quantities:
 Quantity   
 Type   
 Description  
vecs_cpos.x
vector
the x-component of the atom position
vecs_cpos.y
vector
the y-component of the atom position
vecs_cpos.z
vector
the z-component of the atom position: POSITIONCalculate the components of the position of an atom or atoms. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe atom numbers that you would like to use the positions of=1,5,6,7,8,9,10,11,15,16,17,18,19
vecs_posThe CONCATENATE action with label vecs_pos calculates the following quantities:
 Quantity   
 Type   
 Description  
vecs_pos
vector
the concatenated vector/matrix that was constructed from the input values: CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=vecs_cpos.x,vecs_cpos.y,vecs_cpos.z
vecs: RMSDCalculate the RMSD with respect to a reference structure. More details ARGinstead of using the REFERENCE option you can use this action to specify the labels of two actions that you are calculating the RMSD between=vecs_pos,vecs_ref DISPLACEMENT Calculate the vector of displacements instead of the length of this vector ALIGN the weights to use when aligning to the reference structure=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE the weights to use when calculating the displacement from the reference structure=1,1,1,1,1,1,1,1,1,1,1,1,1 SQUARED  This should be setted if you want MSD instead of RMSD  TYPE the manner in which RMSD alignment is performed=OPTIMAL
# --- End of included input --- 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: 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=vecs.disp REFERENCElabels for actions that contain reference coordinates for each point on the path=vecs_ref METRICthe method to use for computing the displacement vectors between the reference frames={RMSD DISPLACEMENT TYPE=OPTIMAL ALIGN=1,1,1,1,1,1,1,1,1,1,1,1,1 DISPLACE=1,1,1,1,1,1,1,1,1,1,1,1,1} PROPERTYthe label of a value that contains the coordinates we are projecting these points onto=path METRIC_COMPONENTif the final action in your metric contains multiple components this keyword is used to specify the component that should be used=disp
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

Here an RMSD action with label vecs is used to calculate the vector connecting the instantaneous position and each of the path milestones. These vectors thus describe how far each atom has been displaced in going from one structure to the other in a way that neglects translation of the center of mass and rotation of the reference frame. When we compute the formula aboves, which include the vectors that connect various milestone configurations on our path we must compute the vector connecting the milestones using the same approach. The input associated with the METRIC keyword is thus the same input as was used in the RMSD action that was used to calculate the vectors connecting the milestones to the instantaneous configuration. Furthermore, we must also use METRIC_COMPONENT here to specify that it is the disp component of the RMSD action that contains the vector of interest.

It is worth noting that the METRIC keyword in the inputs above can accept inputs for one or multiple PLUMED actions. There is thus flexibility to implement more complicated variants on the geometric path implemented here by using the input for different actions as input to the METRIC keyword. If you are interested in using these features you can look at the code within src/mapping/PathProjectionCalculator.h andsrc/mapping/PathProjectionCalculator.cpp` to see how this method called a separate PLUMED instance to calculate the vectors connecting the various milesones in the path.

Input

The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.

Keyword	Type	Description
ARG	matrix	the labels of the matrix that contains the vectors of displacements from each frame in the path
REFERENCE	vector	labels for actions that contain reference coordinates for each point on the path
PROPERTY	vector	the label of a value that contains the coordinates we are projecting these points onto

Output components

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

Name	Type	Description
s	scalar	the position on the path
z	scalar	the distance from the path

Full list of keywords

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

Keyword	Type	Default	Description
ARG	input	none	the labels of the matrix that contains the vectors of displacements from each frame in the path
REFERENCE	input	none	labels for actions that contain reference coordinates for each point on the path
PROPERTY	input	none	the label of a value that contains the coordinates we are projecting these points onto
METRIC	compulsory	none	the method to use for computing the displacement vectors between the reference frames
METRIC_COMPONENT	compulsory	none	if the final action in your metric contains multiple components this keyword is used to specify the component that should be used

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)