Should you encounter any unexpected behaviour,
please let us know.

* 1HTM *

LOGs for ID: 240228055612918330

output from eigenvector calculation:


STDOUT:

CUTOFF set to default value (CUTOFF=8)
Build Tirion matrix:
 Pdbmat> Computes the Hessian matrix, using an Elastic Network Model.
 Pdbmat> Version 3.50, Fevrier 2004.    

 Pdbmat> Options to be read in pdbmat.dat file.

 Pdbmat> Coordinate filename     = 240228055612918330.atom

 Pdbmat> Distance cutoff         =       8.00
         Force constant          =      10.00
         Origin of mass values   =       CONS
 Pdbmat> Levelshift              =    1.0E-09
         PRINTing level          =          2

 Pdbmat> Coordinate file 240228055612918330.atom to be opened.

 Openam> File opened: 240228055612918330.atom

 Pdbmat> Coordinate file in PDB format.

 Rdatompdb> Reading pdb file.
 Rdatompdb> End of file reached.
 Rdatompdb> Number of I/O errors:      0

 Rdatompdb> Number of residues found =      5
            First residue number     =      1
            Last  residue number     =      5
            Number of atoms found    =     33
            Mean number per residue  =      6.6

 Pdbmat> Coordinate statistics: 
 =    50.590545 +/-     2.522144 From:    45.633000 To:    56.059000
 =    37.811333 +/-     3.864704 From:    31.253000 To:    43.853000
 =    27.523303 +/-     1.622079 From:    24.613000 To:    31.126000
 Pdbmat> Masses are all set to one.

 Openam> File opened: pdbmat.xyzm
 Pdbmat> Coordinates and masses considered are saved.

 Openam> File opened: pdbmat.sdijb

 Pdbmat> Matrix statistics:

 Pdbmat> The matrix is  73.8182 % Filled.
 Pdbmat>         3654  non-zero elements.
 Pdbmat>          384 atom-atom interactions.

 Pdbmat> Number per atom=     23.27 +/-      5.06
         Maximum number =     31
         Minimum number =     11

 Pdbmat> Matrix trace   =  7680.00    
 Pdbmat> Larger element =  170.596    
 Pdbmat>      0 elements larger than +/-  1.0E+10

 Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
5 non-zero elements, NRBL set to 1
Diagonalize Tirion matrix using diagrtb
 Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
 Diagrtb> Version 2.52, November 2004. 
 Diagrtb> Options to be read in diagrtb.dat file.

 Diagrtb> Options taken into account:

 MATRix filename          = pdbmat.sdijb
 COORdinates filename     = 240228055612918330.atom
 Eigenvector OUTPut file  = matrix.eigenrtb
 Nb of VECTors required   =        106
 EigeNVALues chosen       =       LOWE
 Type of SUBStructuring   =       NONE
 Nb of residues per BLOck =          1
 Origin of MASS values    =       CONS
 MATRix FORMat            =       BINA
 Temporary files cleaning =       ALL 
 Output PRINting level    =          2

 Diagrtb> Memory allocation for Blocpdb.

 Blocpdb> Entering in.

 Openam> file on opening on unit     10:
 diagrtb_work.xyzm   

 Blocpdb> Coordinate file 240228055612918330.atom to be opened.

 Openam> file on opening on unit     11:
 240228055612918330.atom                                                                                                         

 Blocpdb> Coordinate file in PDB format.

 Blocpdb>    33 atoms picked in pdb file.
 Blocpdb>   All masses set to unity.
 Blocpdb> Coordinate file is rewritten.

 Blocpdb> Substructuring:
 Blocpdb>     1 residue(s) per block.
 Blocpdb>     5 residues.
 Blocpdb>     7 atoms in block      1
 Block first atom:      1
 Blocpdb>     8 atoms in block      2
 Block first atom:      8
 Blocpdb>     6 atoms in block      3
 Block first atom:     16
 Blocpdb>     8 atoms in block      4
 Block first atom:     22
 Blocpdb>     4 atoms in block      5
 Block first atom:     29

 Blocpdb>     5 blocks.

 Blocpdb> At most,      8 atoms in each of them.
 Blocpdb> At least,     4 atoms in each of them.

 Blocpdb> Normal end of Blocpdb.

 Diagrtb> Memory allocation for Prepmat.
 Diagrtb> Memory allocation for RTB.
 Diagrtb> Memory allocation for Diagstd.

%Diagrtb-Wn>        30 eigenvectors, only, can be determined.
 Diagrtb> Memory allocation for RTB_to_modes.

 Prepmat> Entering in.
 Prepmat> Rewriting of the matrix begins.

 Prepmat>         3659 matrix lines read.

 Prepmat> Matrix order    =         99

 Prepmat> Matrix trace    =       7680.0000
 Prepmat> Last element read:      99     99        29.8737
 Prepmat>           16 lines saved.
 Prepmat>            1 empty lines.
 Prepmat> Number of lines on output is as expected.
 Prepmat> Normal end of Prepmat.

 RTB> Entering in.
 RTB> Number of atoms found in temporary coordinate file:    33
 RTB> Total mass =          33.0000
 RTB> Number of atoms found in matrix:    33
 RTB> Number of blocks =     5
 RTB> Projection begins.
 RTB> Projected matrix is being saved.
 RTB> Projected matrix trace =    1592.5754
 RTB>       429 non-zero elements.
 RTB> Normal end of RTB.

 Diagstd> Entering in.

 Openam> file on opening on unit     10:
 diagrtb_work.sdijb                      
 Diagstd> Projected matrix to be read from file: diagrtb_work.sdijb                      
 Diagstd> CERFACS matrix format.
 Diagstd> Projected matrix order =       30
 Diagstd> Nb of non-zero elements:      429
 Diagstd> Projected matrix trace =    1592.5754

 Openam> file on opening on unit     11:
 diagrtb_work.eigenfacs                  
 Diagstd> Diagonalization.

 Diagstd>     30 eigenvectors are computed. 
 Diagstd>     30 of them to be saved. 

 Diagstd> Sum of eigenvalues =   1592.5754
 Diagstd> Best zero-eigenvalue found  :     0.000000

 Diagstd>      6 zero-eigenvalues, that is, below or equal to:    0.0000000

 Diagstd> Selected eigenvalues: 
      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000
      0.0000000      1.6479823      5.2684099      6.1875033     10.1983668
     12.1151315     18.0737165     26.4953673     28.0570894     32.4287893
     37.0921283     43.4559317     48.9402886     57.5564359     61.9176501
     64.6015866     72.1110577     82.9866209     95.5864008     96.8089242
    110.3496107    129.8539127    153.3668673    187.1055771    210.3700296

 Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
      0.0034339      0.0034339      0.0034340      0.0034340      0.0034340
      0.0034340    139.4028163    249.2499388    270.1176748    346.7852313
    377.9717547    461.6565616    558.9593856    575.1969678    618.3874225
    661.3573080    715.8463469    759.6762399    823.8387712    854.4812024
    872.8042905    922.1386243    989.2346515   1061.6792632   1068.4469834
   1140.7242732   1237.4361532   1344.8103834   1485.3836756   1575.0241392

 Diagstd> Normal end.

 Rtb_to_modes> Entering in.

 Rtb_to_modes> Number of atoms in temporary block-file =     33
 Rtb_to_modes> Number of blocs =      5

 Openam> file on opening on unit     10:
 diagrtb_work.eigenfacs                  

 Openam> file on opening on unit     11:
 matrix.eigenrtb                         

 Rdmodfacs> Entering in.

 Rdmodfacs> Old Blzpack file format detected.

 Rdmodfacs> Eigenvector number:     1
 Rdmodfacs> Corresponding eigenvalue:  9.9998E-10

 Rdmodfacs> Eigenvector number:     2
 Rdmodfacs> Corresponding eigenvalue:  9.9999E-10

 Rdmodfacs> Eigenvector number:     3
 Rdmodfacs> Corresponding eigenvalue:  1.0000E-09

 Rdmodfacs> Eigenvector number:     4
 Rdmodfacs> Corresponding eigenvalue:  1.0000E-09

 Rdmodfacs> Eigenvector number:     5
 Rdmodfacs> Corresponding eigenvalue:  1.0000E-09

 Rdmodfacs> Eigenvector number:     6
 Rdmodfacs> Corresponding eigenvalue:  1.0000E-09

 Rdmodfacs> Eigenvector number:     7
 Rdmodfacs> Corresponding eigenvalue:   1.648    

 Rdmodfacs> Eigenvector number:     8
 Rdmodfacs> Corresponding eigenvalue:   5.268    

 Rdmodfacs> Eigenvector number:     9
 Rdmodfacs> Corresponding eigenvalue:   6.188    

 Rdmodfacs> Eigenvector number:    10
 Rdmodfacs> Corresponding eigenvalue:   10.20    

 Rdmodfacs> Eigenvector number:    11
 Rdmodfacs> Corresponding eigenvalue:   12.12    

 Rdmodfacs> Eigenvector number:    12
 Rdmodfacs> Corresponding eigenvalue:   18.07    

 Rdmodfacs> Eigenvector number:    13
 Rdmodfacs> Corresponding eigenvalue:   26.50    

 Rdmodfacs> Eigenvector number:    14
 Rdmodfacs> Corresponding eigenvalue:   28.06    

 Rdmodfacs> Eigenvector number:    15
 Rdmodfacs> Corresponding eigenvalue:   32.43    

 Rdmodfacs> Eigenvector number:    16
 Rdmodfacs> Corresponding eigenvalue:   37.09    

 Rdmodfacs> Eigenvector number:    17
 Rdmodfacs> Corresponding eigenvalue:   43.46    

 Rdmodfacs> Eigenvector number:    18
 Rdmodfacs> Corresponding eigenvalue:   48.94    

 Rdmodfacs> Eigenvector number:    19
 Rdmodfacs> Corresponding eigenvalue:   57.56    

 Rdmodfacs> Eigenvector number:    20
 Rdmodfacs> Corresponding eigenvalue:   61.92    

 Rdmodfacs> Eigenvector number:    21
 Rdmodfacs> Corresponding eigenvalue:   64.60    

 Rdmodfacs> Eigenvector number:    22
 Rdmodfacs> Corresponding eigenvalue:   72.11    

 Rdmodfacs> Eigenvector number:    23
 Rdmodfacs> Corresponding eigenvalue:   82.99    

 Rdmodfacs> Eigenvector number:    24
 Rdmodfacs> Corresponding eigenvalue:   95.59    

 Rdmodfacs> Eigenvector number:    25
 Rdmodfacs> Corresponding eigenvalue:   96.81    

 Rdmodfacs> Eigenvector number:    26
 Rdmodfacs> Corresponding eigenvalue:   110.3    

 Rdmodfacs> Eigenvector number:    27
 Rdmodfacs> Corresponding eigenvalue:   129.9    

 Rdmodfacs> Eigenvector number:    28
 Rdmodfacs> Corresponding eigenvalue:   153.4    

 Rdmodfacs> Eigenvector number:    29
 Rdmodfacs> Corresponding eigenvalue:   187.1    

 Rdmodfacs> Eigenvector number:    30
 Rdmodfacs> Corresponding eigenvalue:   210.4    

 Rtb_to_modes>   30 vectors, with     30 coordinates in vector file.

 Norm of eigenvectors in projected coordinates (one expected):
 0.99997 1.00005 0.99999 1.00000 1.00002
 0.99998 0.99999 1.00004 1.00004 0.99997
 1.00002 1.00003 0.99999 1.00000 1.00003
 1.00002 0.99996 1.00000 0.99997 1.00002
 0.99998 0.99998 1.00003 0.99997 1.00006
 1.00006 0.99999 1.00004 1.00002 0.99997

 Rtb_to_modes> RTB block-file is being read.
 Rtb_to_modes>      594 lines found in RTB file.

 Norm of eigenvectors in cartesian coordinates (one expected):
 0.99997 1.00005 0.99999 1.00000 1.00002
 0.99998 0.99999 1.00004 1.00004 0.99997
 1.00002 1.00003 0.99999 1.00000 1.00003
 1.00002 0.99996 1.00000 0.99997 1.00002
 0.99998 0.99998 1.00003 0.99997 1.00006
 1.00006 0.99999 1.00004 1.00002 0.99997

 Orthogonality of first eigenvectors (zero expected):
 Vector   2: 0.000
 Vector   3: 0.000-0.000
 Vector   4: 0.000 0.000-0.000
 Vector   5:-0.000 0.000 0.000 0.000
 Vector   6:-0.000 0.000 0.000 0.000 0.000
 Vector   7: 0.000-0.000-0.000 0.000-0.000-0.000
 Vector   8: 0.000 0.000-0.000 0.000 0.000 0.000-0.000
 Vector   9: 0.000 0.000 0.000-0.000-0.000-0.000 0.000 0.000
 Vector  10:-0.000 0.000-0.000 0.000-0.000-0.000 0.000-0.000-0.000

 Rtb_to_modes>    30 eigenvectors saved.

 Rtb_to_modes> Normal end.

 Diagrtb> Normal end.
B-factor analysis
 Bfactors> Version 1.22, Bordeaux.                
 Getnam> Eigenvector filename ?
 Getnam> 240228055612918330.eigenfacs

 Openam> file on opening on unit     10:
 240228055612918330.eigenfacs                                    
 Getnam> Corresponding pdb filename ?
 Getnam> 240228055612918330.atom

 Openam> file on opening on unit     11:
 240228055612918330.atom                                         
 Getnum> Number of skipped eigenvectors ?
 Getnum>            0
 Getnum> Number of usefull eigenvectors ?
 Getnum>        10000
%Getnum-Err: number larger than    106 This is not allowed. Sorry.

 Rdatompdb> Reading pdb file.
 Rdatompdb> End of file reached.
 Rdatompdb> Number of I/O errors:            0

 Rdatompdb> Number of residues found =      5
            First residue number     =      1
            Last  residue number     =      5
            Number of atoms found    =     33
            Mean number per residue  =      6.6

 Rdmodfacs> Old Blzpack file format detected.

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     1
 Rdmodfacs> Valeur propre du vecteur en lecture:  9.9998E-10

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     2
 Rdmodfacs> Valeur propre du vecteur en lecture:  9.9999E-10

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     3
 Rdmodfacs> Valeur propre du vecteur en lecture:  1.0000E-09

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     4
 Rdmodfacs> Valeur propre du vecteur en lecture:  1.0000E-09

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     5
 Rdmodfacs> Valeur propre du vecteur en lecture:  1.0000E-09

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     6
 Rdmodfacs> Valeur propre du vecteur en lecture:  1.0000E-09

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     7
 Rdmodfacs> Valeur propre du vecteur en lecture:   1.648    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     8
 Rdmodfacs> Valeur propre du vecteur en lecture:   5.268    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:     9
 Rdmodfacs> Valeur propre du vecteur en lecture:   6.188    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    10
 Rdmodfacs> Valeur propre du vecteur en lecture:   10.20    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    11
 Rdmodfacs> Valeur propre du vecteur en lecture:   12.12    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    12
 Rdmodfacs> Valeur propre du vecteur en lecture:   18.07    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    13
 Rdmodfacs> Valeur propre du vecteur en lecture:   26.50    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    14
 Rdmodfacs> Valeur propre du vecteur en lecture:   28.06    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    15
 Rdmodfacs> Valeur propre du vecteur en lecture:   32.43    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    16
 Rdmodfacs> Valeur propre du vecteur en lecture:   37.09    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    17
 Rdmodfacs> Valeur propre du vecteur en lecture:   43.46    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    18
 Rdmodfacs> Valeur propre du vecteur en lecture:   48.94    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    19
 Rdmodfacs> Valeur propre du vecteur en lecture:   57.56    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    20
 Rdmodfacs> Valeur propre du vecteur en lecture:   61.92    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    21
 Rdmodfacs> Valeur propre du vecteur en lecture:   64.60    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    22
 Rdmodfacs> Valeur propre du vecteur en lecture:   72.11    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    23
 Rdmodfacs> Valeur propre du vecteur en lecture:   82.99    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    24
 Rdmodfacs> Valeur propre du vecteur en lecture:   95.59    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    25
 Rdmodfacs> Valeur propre du vecteur en lecture:   96.81    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    26
 Rdmodfacs> Valeur propre du vecteur en lecture:   110.3    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    27
 Rdmodfacs> Valeur propre du vecteur en lecture:   129.9    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    28
 Rdmodfacs> Valeur propre du vecteur en lecture:   153.4    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    29
 Rdmodfacs> Valeur propre du vecteur en lecture:   187.1    

 Rdmodfacs> Numero du vecteur CERFACS en lecture:    30
 Rdmodfacs> Valeur propre du vecteur en lecture:   210.4    

 Bfactors>   30 vectors,     99 coordinates in file.
%Bfactors-Wn> All vectors required were not found in vector file.

 Openam> file on opening on unit     12:
 bfactors.pred                                                   

 Bfactors> Best zero-eigenvalue found  :     0.000000
 Bfactors>     6 eigenvalues less than :     0.000000
 Bfactors> Lowest non-zero eigenvalue  :     1.648000
 Bfactors>    24 eigenvectors will be considered.
 Bfactors> Rotation-Tranlation modes are skipped.

 Bfactors> Mass-weighted B-factors are computed.
          (CHARMM units assumed for eigenvalues)

 Bfactors> Correlation=      0.972 for      5 C-alpha atoms.
 Bfactors> =      0.545 +/-   0.42
 Bfactors> =    109.560 +/-   7.02
 Bfactors> Shiftng-fct=    109.015
 Bfactors> Scaling-fct=     16.801

 Bfactors> Predicted, Scaled and Experimental B-factors are saved.

 Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240228055612918330 7 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 8
running: ../../bin/get_modes.sh 240228055612918330 8 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 9
running: ../../bin/get_modes.sh 240228055612918330 9 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 10
running: ../../bin/get_modes.sh 240228055612918330 10 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 11
running: ../../bin/get_modes.sh 240228055612918330 11 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 12
running: ../../bin/get_modes.sh 240228055612918330 12 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 12
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 13
running: ../../bin/get_modes.sh 240228055612918330 13 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 13
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 14
running: ../../bin/get_modes.sh 240228055612918330 14 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 14
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 15
running: ../../bin/get_modes.sh 240228055612918330 15 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 15
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
getting mode 16
running: ../../bin/get_modes.sh 240228055612918330 16 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 16
calculating perturbed structure for DQ=-100
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=-20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=0
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=20
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=40
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=60
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=80
240228055612918330.eigenfacs
240228055612918330.atom
calculating perturbed structure for DQ=100
240228055612918330.eigenfacs
240228055612918330.atom
240228055612918330.10.pdb
240228055612918330.11.pdb
240228055612918330.12.pdb
240228055612918330.13.pdb
240228055612918330.14.pdb
240228055612918330.15.pdb
240228055612918330.16.pdb
240228055612918330.7.pdb
240228055612918330.8.pdb
240228055612918330.9.pdb



STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL

real	0m0.012s
user	0m0.009s
sys	0m0.003s
../../bin/check_modes: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory
mv: cannot stat 'Chkmod.res': No such file or directory
cat: 240228055612918330.Chkmod.res: No such file or directory
If you find results from this site helpful for your research, please cite one of our papers:
K. Suhre & Y.H. Sanejouand, ElNemo: a normal mode web-server for protein movement analysis and the generation of templates for molecular replacement. Nucleic Acids Research, 32, W610-W614, 2004.
K. Suhre & Y.H. Sanejouand, On the potential of normal mode analysis for solving difficult molecular replacement problems. Acta Cryst. D vol.60, p796-799, 2004 © International Union of Crystallography.
elNémo is maintained by Yves-Henri Sanejouand.
It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
Should you encounter any unexpected behaviour, please let us know.

*** 1HTM ***

LOGs for ID: 240228055612918330

output from eigenvector calculation:

Should you encounter any unexpected behaviour,
please let us know.

* 1HTM *
