*** ***
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 = 2403031135521415804.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 2403031135521415804.atom to be opened.
Openam> File opened: 2403031135521415804.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 = 134
First residue number = 9
Last residue number = 142
Number of atoms found = 134
Mean number per residue = 1.0
Pdbmat> Coordinate statistics:
= 2.178918 +/- 8.045396 From: -15.739000 To: 17.594000
= 7.743731 +/- 7.624733 From: -5.840000 To: 23.935000
= 12.471896 +/- 7.953575 From: -3.109000 To: 29.100000
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 8.4145 % Filled.
Pdbmat> 6816 non-zero elements.
Pdbmat> 668 atom-atom interactions.
Pdbmat> Number per atom= 9.97 +/- 3.09
Maximum number = 17
Minimum number = 4
Pdbmat> Matrix trace = 13360.0
Pdbmat> Larger element = 72.4228
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
134 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 = 2403031135521415804.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 2403031135521415804.atom to be opened.
Openam> file on opening on unit 11:
2403031135521415804.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 134 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> 134 residues.
%Blocpdb-Wn> 1 atoms in block 1 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 1th, in residue A 9
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 1 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 2th, in residue A 10
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 1
Block first atom: 1
%Blocpdb-Wn> 1 atoms in block 2 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 4th, in residue A 12
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 2 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 5th, in residue A 13
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 2
Block first atom: 4
%Blocpdb-Wn> 1 atoms in block 3 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 7th, in residue A 15
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 3 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 8th, in residue A 16
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 3
Block first atom: 7
%Blocpdb-Wn> 1 atoms in block 4 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 10th, in residue A 18
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 4 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 11th, in residue A 19
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 4
Block first atom: 10
%Blocpdb-Wn> 1 atoms in block 5 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 13th, in residue A 21
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 5 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 14th, in residue A 22
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 5
Block first atom: 13
%Blocpdb-Wn> 1 atoms in block 6 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 16th, in residue A 24
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 6 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 17th, in residue A 25
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 6
Block first atom: 16
%Blocpdb-Wn> 1 atoms in block 7 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 19th, in residue A 27
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 7 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 20th, in residue A 28
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 7
Block first atom: 19
%Blocpdb-Wn> 1 atoms in block 8 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 22th, in residue A 30
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 8 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 23th, in residue A 31
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 8
Block first atom: 22
%Blocpdb-Wn> 1 atoms in block 9 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 25th, in residue A 33
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 9 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 26th, in residue A 34
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 9
Block first atom: 25
%Blocpdb-Wn> 1 atoms in block 10 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 28th, in residue A 36
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 10 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 29th, in residue A 37
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 10
Block first atom: 28
%Blocpdb-Wn> 1 atoms in block 11 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 31th, in residue A 39
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 11 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 32th, in residue A 40
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 11
Block first atom: 31
%Blocpdb-Wn> 1 atoms in block 12 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 34th, in residue A 42
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 12 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 35th, in residue A 43
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 12
Block first atom: 34
%Blocpdb-Wn> 1 atoms in block 13 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 37th, in residue A 45
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 13 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 38th, in residue A 46
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 13
Block first atom: 37
%Blocpdb-Wn> 1 atoms in block 14 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 40th, in residue A 48
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 14 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 41th, in residue A 49
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 14
Block first atom: 40
%Blocpdb-Wn> 1 atoms in block 15 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 43th, in residue A 51
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 15 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 44th, in residue A 52
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 15
Block first atom: 43
%Blocpdb-Wn> 1 atoms in block 16 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 46th, in residue A 54
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 16 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 47th, in residue A 55
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 16
Block first atom: 46
%Blocpdb-Wn> 1 atoms in block 17 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 49th, in residue A 57
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 17 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 50th, in residue A 58
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 17
Block first atom: 49
%Blocpdb-Wn> 1 atoms in block 18 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 52th, in residue A 60
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 18 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 53th, in residue A 61
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 18
Block first atom: 52
%Blocpdb-Wn> 1 atoms in block 19 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 55th, in residue A 63
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 19 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 56th, in residue A 64
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 19
Block first atom: 55
%Blocpdb-Wn> 1 atoms in block 20 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 58th, in residue A 66
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 20 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 59th, in residue A 67
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 20
Block first atom: 58
%Blocpdb-Wn> 1 atoms in block 21 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 61th, in residue A 69
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 21 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 62th, in residue A 70
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 21
Block first atom: 61
%Blocpdb-Wn> 1 atoms in block 22 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 64th, in residue A 72
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 22 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 65th, in residue A 73
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 22
Block first atom: 64
%Blocpdb-Wn> 1 atoms in block 23 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 67th, in residue A 75
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 23 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 68th, in residue A 76
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 23
Block first atom: 67
%Blocpdb-Wn> 1 atoms in block 24 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 70th, in residue A 78
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 24 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 71th, in residue A 79
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 24
Block first atom: 70
%Blocpdb-Wn> 1 atoms in block 25 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 73th, in residue A 81
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 25 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 74th, in residue A 82
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 25
Block first atom: 73
%Blocpdb-Wn> 1 atoms in block 26 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 76th, in residue A 84
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 26 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 77th, in residue A 85
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 26
Block first atom: 76
%Blocpdb-Wn> 1 atoms in block 27 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 79th, in residue A 87
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 27 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 80th, in residue A 88
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 27
Block first atom: 79
%Blocpdb-Wn> 1 atoms in block 28 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 82th, in residue A 90
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 28 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 83th, in residue A 91
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 28
Block first atom: 82
%Blocpdb-Wn> 1 atoms in block 29 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 85th, in residue A 93
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 29 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 86th, in residue A 94
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 29
Block first atom: 85
%Blocpdb-Wn> 1 atoms in block 30 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 88th, in residue A 96
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 30 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 89th, in residue A 97
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 30
Block first atom: 88
%Blocpdb-Wn> 1 atoms in block 31 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 91th, in residue A 99
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 31 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 92th, in residue A 100
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 31
Block first atom: 91
%Blocpdb-Wn> 1 atoms in block 32 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 94th, in residue A 102
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 32 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 95th, in residue A 103
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 32
Block first atom: 94
%Blocpdb-Wn> 1 atoms in block 33 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 97th, in residue A 105
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 33 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 98th, in residue A 106
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 33
Block first atom: 97
%Blocpdb-Wn> 1 atoms in block 34 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 100th, in residue A 108
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 34 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 101th, in residue A 109
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 34
Block first atom: 100
%Blocpdb-Wn> 1 atoms in block 35 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 103th, in residue A 111
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 35 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 104th, in residue A 112
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 35
Block first atom: 103
%Blocpdb-Wn> 1 atoms in block 36 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 106th, in residue A 114
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 36 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 107th, in residue A 115
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 36
Block first atom: 106
%Blocpdb-Wn> 1 atoms in block 37 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 109th, in residue A 117
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 37 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 110th, in residue A 118
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 37
Block first atom: 109
%Blocpdb-Wn> 1 atoms in block 38 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 112th, in residue A 120
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 38 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 113th, in residue A 121
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 38
Block first atom: 112
%Blocpdb-Wn> 1 atoms in block 39 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 115th, in residue A 123
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 39 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 116th, in residue A 124
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 39
Block first atom: 115
%Blocpdb-Wn> 1 atoms in block 40 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 118th, in residue A 126
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 40 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 119th, in residue A 127
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 40
Block first atom: 118
%Blocpdb-Wn> 1 atoms in block 41 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 121th, in residue A 129
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 41 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 122th, in residue A 130
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 41
Block first atom: 121
%Blocpdb-Wn> 1 atoms in block 42 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 124th, in residue A 132
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 42 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 125th, in residue A 133
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 42
Block first atom: 124
%Blocpdb-Wn> 1 atoms in block 43 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 127th, in residue A 135
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 43 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 128th, in residue A 136
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 43
Block first atom: 127
%Blocpdb-Wn> 1 atoms in block 44 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 130th, in residue A 138
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 44 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 131th, in residue A 139
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 44
Block first atom: 130
%Blocpdb-Wn> 2 atoms in block 45 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 134th, in residue A 142
%Blocpdb-Wn> It is merged with last block.
Blocpdb> 44 blocks.
Blocpdb> At most, 5 atoms in each of them.
Blocpdb> At least, 3 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> Memory allocation for RTB_to_modes.
Prepmat> Entering in.
Prepmat> Rewriting of the matrix begins.
Prepmat> 6860 matrix lines read.
Prepmat> Matrix order = 402
Prepmat> Matrix trace = 13360.0000
Prepmat> Last element read: 402 402 3.4554
Prepmat> 991 lines saved.
Prepmat> 792 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: 134
RTB> Total mass = 134.0000
RTB> Number of atoms found in matrix: 134
RTB> Number of blocks = 44
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 7392.9584
RTB> 6468 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 = 264
Diagstd> Nb of non-zero elements: 6468
Diagstd> Projected matrix trace = 7392.9584
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 264 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 7392.9584
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 0.1379440 0.1843574 0.2932158 0.3343722
0.4476071 0.5725992 0.6326546 0.7606467 0.8035034
0.8696182 0.9495434 1.1597296 1.2759841 1.4248507
1.4449621 1.5088797 1.6495205 1.8374304 2.0885855
2.1053947 2.2795855 2.2999189 2.4156179 2.5733707
2.6916048 2.8323279 2.9734598 3.0610383 3.2554088
3.3223394 3.4072337 3.5623040 3.9343143 3.9486829
4.0349394 4.2933779 4.3584523 4.6804766 4.9435304
5.1095070 5.3903446 5.4030173 5.6107668 5.8700607
5.8976071 6.4357677 6.5651038 6.6426905 6.8386318
6.9939343 7.2354955 7.3882306 7.4927131 7.8370021
7.8946280 8.2941682 8.3264934 8.6346835 8.8661416
9.0223451 9.2162150 9.5680612 10.0543035 10.1878575
10.2804924 10.5327624 10.7472809 10.8336239 10.9529114
11.4352848 11.4822305 11.7832976 11.9024955 12.0801537
12.3124670 12.5649596 12.6518784 12.9696379 13.2612790
13.4474973 13.4924612 13.8600411 13.9428658 14.4170440
14.5781128 14.7178051 15.2075498 15.3384655 15.4122352
15.6716430 15.8512296 16.1785884 16.5794747 16.7429741
16.9072016 17.0533750 17.6089491 18.0143900 18.1830319
18.2795256
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034335 0.0034339 0.0034339 0.0034339 0.0034340
0.0034340 40.3317122 46.6257239 58.8015712 62.7928705
72.6513594 82.1713916 86.3731201 94.7080262 97.3395082
101.2650541 105.8163301 116.9428457 122.6642223 129.6223692
130.5339573 133.3897878 139.4678602 147.1975980 156.9355782
157.5658302 163.9544538 164.6840500 168.7754990 174.1993197
178.1561944 182.7540648 187.2519346 189.9895269 195.9286964
197.9325777 200.4454690 204.9560619 215.3921184 215.7850791
218.1291917 225.0063828 226.7051719 234.9309970 241.4425913
245.4622888 252.1178204 252.4140122 257.2209808 263.0974125
263.7140082 275.4834160 278.2377677 279.8770501 283.9748581
287.1812319 292.0985630 295.1654378 297.2451884 303.9976753
305.1132827 312.7387528 313.3475841 319.0938920 323.3423666
326.1782488 329.6640422 335.8978725 344.3271565 346.6065065
348.1787310 352.4247687 355.9955594 357.4227215 359.3851009
367.2136132 367.9666098 372.7594858 374.6401277 377.4257360
381.0375880 384.9247426 386.2538169 391.0742367 395.4467285
398.2135306 398.8787219 404.2756086 405.4817424 412.3190425
414.6158809 416.5976392 423.4721991 425.2910435 426.3125264
429.8852517 432.3413341 436.7828652 442.1612335 444.3360835
446.5099543 448.4359809 455.6821321 460.8982520 463.0505780
464.2776099
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 134
Rtb_to_modes> Number of blocs = 44
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: 9.9971E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9996E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9998E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9999E-10
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: 0.1379
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.1844
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.2932
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.3344
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.4476
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.5726
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.6327
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.7606
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.8035
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 0.8696
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 0.9495
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.160
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 1.276
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 1.425
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 1.445
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 1.509
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 1.650
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 1.837
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 2.089
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 2.105
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 2.280
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 2.300
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 2.416
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 2.573
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 2.692
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 2.832
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 2.973
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 3.061
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 3.255
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 3.322
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 3.407
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 3.562
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 3.934
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 3.949
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 4.035
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 4.293
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 4.358
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 4.680
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 4.944
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 5.110
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 5.390
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 5.403
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 5.611
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 5.870
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 5.898
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 6.436
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 6.565
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 6.643
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 6.839
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 6.994
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 7.235
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 7.388
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 7.493
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 7.837
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 7.895
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 8.294
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 8.326
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 8.635
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 8.866
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 9.022
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 9.216
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 9.568
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 10.05
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 10.19
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 10.28
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 10.53
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 10.75
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 10.83
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 10.95
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 11.44
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 11.48
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 11.78
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 11.90
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 12.08
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 12.31
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 12.56
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 12.65
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 12.97
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 13.26
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 13.45
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 13.49
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 13.86
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 13.94
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 14.42
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 14.58
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 14.72
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 15.21
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 15.34
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 15.41
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 15.67
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 15.85
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 16.18
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 16.58
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 16.74
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 16.91
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 17.05
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 17.61
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 18.01
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 18.18
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 18.28
Rtb_to_modes> 106 vectors, with 264 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 0.99994 1.00001 1.00003
0.99997 1.00002 0.99999 1.00000 0.99999
1.00000 0.99995 0.99999 0.99999 1.00000
0.99997 1.00001 0.99998 1.00000 0.99999
1.00000 1.00002 0.99996 1.00000 0.99999
1.00000 1.00001 0.99999 0.99999 1.00001
1.00001 1.00000 0.99996 0.99999 1.00000
1.00004 1.00000 0.99998 1.00001 0.99997
0.99999 1.00002 1.00004 0.99999 0.99998
1.00002 0.99999 1.00001 1.00000 1.00001
0.99997 0.99999 1.00000 0.99997 0.99999
1.00001 1.00000 1.00000 1.00000 1.00002
0.99999 0.99994 0.99998 0.99999 1.00003
1.00003 0.99995 0.99998 1.00001 1.00003
1.00003 1.00003 1.00002 0.99999 1.00003
0.99998 1.00001 1.00000 1.00002 0.99999
0.99996 0.99999 1.00002 1.00003 1.00001
1.00003 1.00000 0.99998 0.99999 0.99998
1.00006 1.00004 1.00004 1.00001 0.99998
1.00002 1.00004 0.99999 0.99998 0.99999
0.99999 1.00003 0.99999 0.99997 1.00005
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 2412 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 0.99994 1.00001 1.00003
0.99997 1.00002 0.99999 1.00000 0.99999
1.00000 0.99995 0.99999 0.99999 1.00000
0.99997 1.00001 0.99998 1.00000 0.99999
1.00000 1.00002 0.99996 1.00000 0.99999
1.00000 1.00001 0.99999 0.99999 1.00001
1.00001 1.00000 0.99996 0.99999 1.00000
1.00004 1.00000 0.99998 1.00001 0.99997
0.99999 1.00002 1.00004 0.99999 0.99998
1.00002 0.99999 1.00001 1.00000 1.00001
0.99997 0.99999 1.00000 0.99997 0.99999
1.00001 1.00000 1.00000 1.00000 1.00002
0.99999 0.99994 0.99998 0.99999 1.00003
1.00003 0.99995 0.99998 1.00001 1.00003
1.00003 1.00003 1.00002 0.99999 1.00003
0.99998 1.00001 1.00000 1.00002 0.99999
0.99996 0.99999 1.00002 1.00003 1.00001
1.00003 1.00000 0.99998 0.99999 0.99998
1.00006 1.00004 1.00004 1.00001 0.99998
1.00002 1.00004 0.99999 0.99998 0.99999
0.99999 1.00003 0.99999 0.99997 1.00005
1.00001
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> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2403031135521415804.eigenfacs
Openam> file on opening on unit 10:
2403031135521415804.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403031135521415804.atom
Openam> file on opening on unit 11:
2403031135521415804.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 = 134
First residue number = 9
Last residue number = 142
Number of atoms found = 134
Mean number per residue = 1.0
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9971E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9996E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9998E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9999E-10
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: 0.1379
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1844
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2932
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3344
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4476
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5726
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6327
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7606
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8035
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8696
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9495
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.160
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 1.276
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 1.425
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 1.445
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 1.509
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 1.650
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 1.837
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 2.089
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 2.105
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 2.280
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 2.300
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 2.416
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 2.573
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 2.692
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 2.832
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 2.973
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 3.061
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 3.255
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 3.322
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 3.407
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 3.562
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 3.934
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 3.949
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 4.035
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 4.293
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 4.358
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 4.680
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 4.944
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 5.110
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 5.390
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 5.403
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 5.611
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 5.870
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 5.898
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 6.436
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 6.565
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 6.643
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 6.839
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 6.994
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 7.235
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 7.388
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 7.493
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 7.837
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 7.895
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 8.294
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 8.326
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 8.635
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 8.866
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 9.022
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 9.216
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 9.568
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 10.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 10.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 10.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 10.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 10.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 10.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 10.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 11.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 11.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 11.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 11.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 12.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 12.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 12.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 12.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 12.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 13.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 13.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 13.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 13.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 13.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 14.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 14.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 14.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 15.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 15.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 15.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 15.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 15.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 16.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 16.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 16.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 16.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 17.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 17.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 18.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 18.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 18.28
Bfactors> 106 vectors, 402 coordinates in 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 : 0.137900
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= 0.153 for 134 C-alpha atoms.
Bfactors> = 5.470 +/- 5.43
Bfactors> = 86.192 +/- 44.44
Bfactors> Shiftng-fct= 80.722
Bfactors> Scaling-fct= 8.191
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403031135521415804 7 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 8
running: ../../bin/get_modes.sh 2403031135521415804 8 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 9
running: ../../bin/get_modes.sh 2403031135521415804 9 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 10
running: ../../bin/get_modes.sh 2403031135521415804 10 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 11
running: ../../bin/get_modes.sh 2403031135521415804 11 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 12
running: ../../bin/get_modes.sh 2403031135521415804 12 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 12
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 13
running: ../../bin/get_modes.sh 2403031135521415804 13 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 13
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 14
running: ../../bin/get_modes.sh 2403031135521415804 14 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 14
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 15
running: ../../bin/get_modes.sh 2403031135521415804 15 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 15
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
getting mode 16
running: ../../bin/get_modes.sh 2403031135521415804 16 -100 100 20 0 0
normal mode computation
generate a series of perturbations for mode 16
calculating perturbed structure for DQ=-100
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=-20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=0
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=20
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=40
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=60
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=80
2403031135521415804.eigenfacs
2403031135521415804.atom
calculating perturbed structure for DQ=100
2403031135521415804.eigenfacs
2403031135521415804.atom
2403031135521415804.10.pdb
2403031135521415804.11.pdb
2403031135521415804.12.pdb
2403031135521415804.13.pdb
2403031135521415804.14.pdb
2403031135521415804.15.pdb
2403031135521415804.16.pdb
2403031135521415804.7.pdb
2403031135521415804.8.pdb
2403031135521415804.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m0.369s
user 0m0.361s
sys 0m0.008s
../../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: 2403031135521415804.Chkmod.res: No such file or directory
If you find results from this site helpful for your research, please cite one of our papers:
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.
|
