Shortcut: RMSD
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate the RMSD with respect to a reference structure. |   |
| output value | type |
| the RMSD distance between the instaneous structure and the reference structure/s that were input | scalar/vector |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.
| Name | Type | Keyword | Description |
|---|---|---|---|
| disp | vector/matrix | DISPLACEMENT | the vector of displacements for the atoms |
| dist | scalar/vector | DISPLACEMENT | the RMSD distance the atoms have moved |
Further details and examples
Calculate the RMSD with respect to a reference structure.
The aim of this colvar is to calculate something like:
d(X,X′)=|X−X′|
where X is the instantaneous position of all the atoms in the system and X′ is the positions of the atoms in some reference structure that is provided as input. d(X,X′) thus measures the distance all the atoms have moved away from this reference configuration. Oftentimes, it is only the internal motions of the structure - i.e. not the translations of the center of mass or the rotations of the reference frame - that are interesting. Hence, when calculating the root-mean-square deviation between the atoms in two configurations you must first superimpose the two structures in some way. At present PLUMED provides two distinct ways of performing this superposition. The first method is applied when you use TYPE=SIMPLE in the input line. This instruction tells PLUMED that the root mean square deviation is to be calculated after the positions of the geometric centers in the reference and instantaneous configurations are aligned. In other words d(X,x′) is to be calculated using:
d(X,X′)=√∑ix,y,z∑αwi∑jwj(Xi,α−comα(X)−X′i,α+comα(X′))2
with
comα(X)=∑iw′i∑jw′jXi,α
and
comα(X′)=∑iw′i∑jw′jX′i,α
Obviously, comα(X) and comα(X′) represent the positions of the center of mass in the reference and instantaneous configurations if the weights w′ are set equal to the atomic masses. If the weights are all set equal to one, however, comα(X) and comα(X′) are the positions of the geometric centers.
An example input that can be used to calculate and print this RMSD distance is shown below:
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/basic/rt19/test0.pdb rmsd0The RMSD action with label rmsd0 calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=SIMPLE REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd0 scalar the RMSD between the instantaneous structure and the reference structure that was input regtest/basic/rt19/test0.pdbClick here to see an extract from this file.rmsd0: RMSDCalculate the RMSD with respect to a reference structure. This action uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=SIMPLE REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA Hregtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd0 FILEthe name of the file on which to output these quantities=colvar×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
Notice that there are sets of weights: w′ and w in the formulas above. The first of these weights is used to calculate the position of the center of mass (so it determines how the atoms are aligned). The second set of weights, w is used when calculating how far the atoms have been displaced. These weights are assigned in the reference configuration that you provide as input (i.e. the appear in the input file to this action that you set using REFERENCE=whatever.pdb). As you can see in the input above, this input consists of a simple pdb file containing the set of atoms for which you want to calculate the RMSD displacement and their positions in the reference configuration. It is important to note that the indices in this pdb need to be set correctly. The indices in this file determine the indices of the instantaneous atomic positions that are used by PLUMED when calculating this colvar. As such if you want to calculate the RMSD distance moved by the first, fourth, sixth and twenty eighth atoms in the MD codes input file then the indices of the corresponding reference positions in this pdb file should be set equal to 1, 4, 6 and 28.
The pdb input file should also contain the weights w and w′. These second of these sets of weights, w′, appears in the OCCUPANCY column (the first column after the coordinates). These are the weights that are used to calculate the position of the center of mass. The BETA column (the second column after the Cartesian coordinates) is used to provide the w values which are used in the the calculation of the displacement. Please note that it is possible to use fractional values for beta and for the occupancy. However, we recommend you only do this when you really know what you are doing however as the results can be rather strange. A more common practise is to use different sets of atoms for the alignment and the displacement. You can do this by setting the w and w′ values for all the atoms you wish to use for alignment only equal to zero and one respectively and by setting the w and w′ values for all the atoms you wish to use for displacement only to one and zero respectively.
In the PDB input files that you use for RMSD the atomic coordinates and box lengths should be in Angstroms unless you are working with natural units. If you are working with natural units then the coordinates should be in your natural length unit. You can find more details on the PDB file format here. Please make sure your PDB file is correctly formatted. More detail on the format for PDB files can be found in the documentation for the PDB2CONSTANT action.
The following input uses a different method to calculate the RMSD distance as you can tell from the TYPE=OPTIMAL on the input line.
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/basic/rt19/test0.pdb rmsd0The RMSD action with label rmsd0 calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd0 scalar the RMSD between the instantaneous structure and the reference structure that was input regtest/basic/rt19/test0.pdbClick here to see an extract from this file.rmsd0: RMSDCalculate the RMSD with respect to a reference structure. This action uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA Hregtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd0 FILEthe name of the file on which to output these quantities=colvar×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
In this case the root mean square deviation is calculated after the positions of geometric centers in the reference and instantaneous configurations are aligned AND after an optimal alignment of the two frames is performed so that motion due to rotation of the reference frame between the two structures is removed. The equation for d(X,X′) in this case is:
d(X,X′)=√∑ix,y,z∑αwi∑jwj[Xi,α−comα(X)−∑βM(X,X′,w′)α,β(X′i,β−comβ(X′))]2
where M(X,X′,w′) is the optimal alignment matrix which is calculated using the Kearsley algorithm that is described in the paper from the bibliography below. Again different sets of weights are used for the alignment (w′) and for the displacement calculations (w). This gives a great deal of flexibility as it allows you to use a different sets of atoms (which may or may not overlap) for the alignment and displacement parts of the calculation. This may be very useful when you want to calculate how a ligand moves about in a protein cavity as you can use the protein as a reference system and do no alignment of the ligand.
(Note: when this form of RMSD is used to calculate the secondary structure variables (ALPHARMSD, ANTIBETARMSD and PARABETARMSD all the atoms in the segment are assumed to be part of both the alignment and displacement sets and all weights are set equal to one)
The d(X,X′) values that are calculated when you use the TYPE=SIMPLE and TYPE=OPTIMAL variants of RMSD are scalars. These scalars tell you the length of the vector of displacements, X−X′, between the instantaneous and reference positions. If you would like to access this vector of displacements instead of its length you can by using the DISPLACEMENT keyword as shown below for TYPE=SIMPLE
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/basic/rt19/test0.pdb rmsd0The RMSD action with label rmsd0 calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=SIMPLE DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd0.dist scalar the RMSD distance the atoms have moved rmsd0.disp vector the vector of displacements for the atoms regtest/basic/rt19/test0.pdbClick here to see an extract from this file.rmsd0: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=SIMPLE DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA Hregtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 # PLUMED interprets the command: # rmsd0: RMSD TYPE=SIMPLE DISPLACEMENT REFERENCE=regtest/basic/rt19/test0.pdb # as follows (Click the red comment above to revert to the short version of the input): rmsd0_refThe CONSTANT action with label rmsd0_ref calculates the following quantities:×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
Quantity Type Description rmsd0_ref matrix the constant value that was read from the plumed input regtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=2,4,6,7,8,9,10,12,14,16,18,19,20,21,22 The WHOLEMOLECULES action with label calculates somethingrmsd0_cposThe POSITION action with label rmsd0_cpos calculates the following quantities:×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H: 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=2,4,6,7,8,9,10,12,14,16,18,19,20,21,22 rmsd0_posThe CONCATENATE action with label rmsd0_pos calculates the following quantities:
Quantity Type Description rmsd0_cpos.x vector the x-component of the atom position rmsd0_cpos.y vector the y-component of the atom position rmsd0_cpos.z vector the z-component of the atom position : CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=rmsd0_cpos.x,rmsd0_cpos.y,rmsd0_cpos.z # --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd0.disp,rmsd0.dist FILEthe name of the file on which to output these quantities=colvar
Quantity Type Description rmsd0_pos vector the concatenated vector/matrix that was constructed from the input values
or as shown below for TYPE=OPTIMAL
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/basic/rt19/test0.pdb rmsd0The RMSD action with label rmsd0 calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd0.dist scalar the RMSD distance the atoms have moved rmsd0.disp vector the vector of displacements for the atoms regtest/basic/rt19/test0.pdbClick here to see an extract from this file.rmsd0: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA Hregtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 # PLUMED interprets the command: # rmsd0: RMSD TYPE=OPTIMAL DISPLACEMENT REFERENCE=regtest/basic/rt19/test0.pdb # as follows (Click the red comment above to revert to the short version of the input): rmsd0_refThe CONSTANT action with label rmsd0_ref calculates the following quantities:×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
Quantity Type Description rmsd0_ref matrix the constant value that was read from the plumed input regtest/basic/rt19/test0.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=2,4,6,7,8,9,10,12,14,16,18,19,20,21,22 The WHOLEMOLECULES action with label calculates somethingrmsd0_cposThe POSITION action with label rmsd0_cpos calculates the following quantities:×FILE: regtest/basic/rt19/test0.pdb
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H: 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=2,4,6,7,8,9,10,12,14,16,18,19,20,21,22 rmsd0_posThe CONCATENATE action with label rmsd0_pos calculates the following quantities:
Quantity Type Description rmsd0_cpos.x vector the x-component of the atom position rmsd0_cpos.y vector the y-component of the atom position rmsd0_cpos.z vector the z-component of the atom position : CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=rmsd0_cpos.x,rmsd0_cpos.y,rmsd0_cpos.z # --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd0.disp,rmsd0.dist FILEthe name of the file on which to output these quantities=colvar
Quantity Type Description rmsd0_pos vector the concatenated vector/matrix that was constructed from the input values
The RMSD command for these inputs output two components
dist- the length of displacement vector that is output when you don't use the DISPLACEMENT keyworddisp- the 3N dimensional vector of atomic dispacements, where N is the number of atoms.
These vectors of displacements are used if you use the PCAVARS action to compute the projection of the displacement on a particular reference vector.
You can also define multiple reference configurations in the reference input as is done in the following example:
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/mapping/rt39/all1.pdb rmsdThe RMSD action with label rmsd calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd vector a vector containing the RMSD between the instantaneous structure and each of the reference structures that were input regtest/mapping/rt39/all1.pdbClick here to see an extract from this file.rmsd: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXEDregtest/mapping/rt39/all1.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 # PLUMED interprets the command: # rmsd: RMSD TYPE=OPTIMAL REFERENCE=regtest/mapping/rt39/all1.pdb # as follows (Click the red comment above to revert to the short version of the input): rmsd_refThe CONSTANT action with label rmsd_ref calculates the following quantities:×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXED: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
Quantity Type Description rmsd_ref matrix the constant value that was read from the plumed input regtest/mapping/rt39/all1.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=23,5,6,7,8,9,10,11,15,16,17,18,19 The WHOLEMOLECULES action with label calculates somethingrmsd_cposThe POSITION action with label rmsd_cpos calculates the following quantities:×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXED: POSITIONCalculate the components of the position of an atom or atoms. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe atom numbers that you would like to use the positions of=23,5,6,7,8,9,10,11,15,16,17,18,19 rmsd_posThe CONCATENATE action with label rmsd_pos calculates the following quantities:
Quantity Type Description rmsd_cpos.x vector the x-component of the atom position rmsd_cpos.y vector the y-component of the atom position rmsd_cpos.z vector the z-component of the atom position : CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=rmsd_cpos.x,rmsd_cpos.y,rmsd_cpos.z # --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd FILEthe name of the file on which to output these quantities=colvar
Quantity Type Description rmsd_pos vector the concatenated vector/matrix that was constructed from the input values
The output from RMSD in this case is a vector that contains the RMSD distances from each of the reference configurations in your input file. This feature is used in the PATH shortcut. Furthermore, you can use the DISPLACEMENT keyword when there are multiple reference configurations in the input file as shown below:
Click on the labels of the actions for more information on what each action computes
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#SETTINGS INPUTFILES=regtest/mapping/rt39/all1.pdb rmsdThe RMSD action with label rmsd calculates the following quantities:: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and it has hidden defaults. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=
Quantity Type Description rmsd.dist vector the RMSD distance the atoms have moved rmsd.disp matrix the vector of displacements for the atoms regtest/mapping/rt39/all1.pdbClick here to see an extract from this file.rmsd: RMSDCalculate the RMSD with respect to a reference structure. This action is a shortcut and uses the defaults shown here. More details TYPE the manner in which RMSD alignment is performed=OPTIMAL DISPLACEMENT Calculate the vector of displacements instead of the length of this vector REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXEDregtest/mapping/rt39/all1.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 # PLUMED interprets the command: # rmsd: RMSD TYPE=OPTIMAL DISPLACEMENT REFERENCE=regtest/mapping/rt39/all1.pdb # as follows (Click the red comment above to revert to the short version of the input): rmsd_refThe CONSTANT action with label rmsd_ref calculates the following quantities:×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXED: PDB2CONSTANTCreate a constant value from a PDB input file More details REFERENCEa file in pdb format containing the reference structure=
Quantity Type Description rmsd_ref matrix the constant value that was read from the plumed input regtest/mapping/rt39/all1.pdbClick here to see an extract from this file.NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=23,5,6,7,8,9,10,11,15,16,17,18,19 The WHOLEMOLECULES action with label calculates somethingrmsd_cposThe POSITION action with label rmsd_cpos calculates the following quantities:×FILE: regtest/mapping/rt39/all1.pdb
ATOM 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 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 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 END FIXED: POSITIONCalculate the components of the position of an atom or atoms. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe atom numbers that you would like to use the positions of=23,5,6,7,8,9,10,11,15,16,17,18,19 rmsd_posThe CONCATENATE action with label rmsd_pos calculates the following quantities:
Quantity Type Description rmsd_cpos.x vector the x-component of the atom position rmsd_cpos.y vector the y-component of the atom position rmsd_cpos.z vector the z-component of the atom position : CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=rmsd_cpos.x,rmsd_cpos.y,rmsd_cpos.z # --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rmsd.disp,rmsd.dist FILEthe name of the file on which to output these quantities=colvar
Quantity Type Description rmsd_pos vector the concatenated vector/matrix that was constructed from the input values
The RMSD command here still outputs the dist and disp components but now dist is a vector and disp is a matrix. This type of command is used to implement
the GEOMETRIC_PATH shortcut. For this command you need information on the distances from a set of reference configurations that can be found
in the dist component as well as the information on the displacement vectors between the instantaneous position and each of the reference configurations that is contained in the dist matrix.
Please note that there are a number of other methods for calculating the distance between the instantaneous configuration and a reference configuration that are available in plumed.
A note on periodic boundary conditions
When periodic boundary conditions are used, the atoms should be in the proper periodic image. This has been done automatically since PLUMED 2.5, by considering the ordered list of atoms and rebuilding molecules using a procedure that is equivalent to that done in WHOLEMOLECULES. Notice that rebuilding is local to this action. This is different from WHOLEMOLECULES which actually modifies the coordinates stored in PLUMED.
In case you want to recover the old behavior you should use the NOPBC flag. In that case you need to take care that atoms are in the correct periodic image.
References
More information about how this action can be used is available in the following articles: - S. K. Kearsley, On the orthogonal transformation used for structural comparisons. Acta Crystallographica Section A Foundations of Crystallography. 45, 208–210 (1989)
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| REFERENCE | compulsory | none | a file in pdb format containing the reference structure and the atoms involved in the CV |
| TYPE | compulsory | SIMPLE | the manner in which RMSD alignment is performed |
| NUMBER | compulsory | 0 | 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 |
| SQUARED | optional | false | This should be setted if you want MSD instead of RMSD |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| DISPLACEMENT | optional | false | Calculate the vector of displacements instead of the length of this vector |