*** ***
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 = 2402120130382434456.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 2402120130382434456.atom to be opened.
Openam> File opened: 2402120130382434456.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 = 154
First residue number = 1
Last residue number = 159
Number of atoms found = 154
Mean number per residue = 1.0
Pdbmat> Coordinate statistics:
= 6.845351 +/- 8.174129 From: -10.568000 To: 25.076000
= 29.990175 +/- 9.493660 From: 12.891000 To: 55.455000
= 20.868734 +/- 8.740305 From: 4.660000 To: 38.187000
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 6.8469 % Filled.
Pdbmat> 7323 non-zero elements.
Pdbmat> 711 atom-atom interactions.
Pdbmat> Number per atom= 9.23 +/- 2.83
Maximum number = 15
Minimum number = 2
Pdbmat> Matrix trace = 14220.0
Pdbmat> Larger element = 64.5823
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
154 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 = 2402120130382434456.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 2402120130382434456.atom to be opened.
Openam> file on opening on unit 11:
2402120130382434456.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 154 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> 154 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 1
%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 2
%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 4
%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 5
%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 7
%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 8
%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 10
%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 11
%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 13
%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 14
%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 21
%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 22
%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 24
%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 25
%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 27
%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 28
%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 30
%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 31
%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 33
%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 34
%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 36
%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 37
%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 39
%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 40
%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 42
%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 43
%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 45
%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 46
%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 48
%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 49
%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 51
%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 52
%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 54
%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 55
%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 57
%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 58
%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 60
%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 61
%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 63
%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 64
%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 66
%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 67
%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 69
%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 70
%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 72
%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 73
%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 75
%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 76
%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 78
%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 79
%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 81
%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 82
%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 84
%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 85
%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 87
%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 88
%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 90
%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 91
%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 93
%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 94
%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 96
%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 97
%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 99
%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 100
%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 102
%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 103
%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 105
%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 106
%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 108
%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 109
%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 111
%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 112
%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 114
%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 115
%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 117
%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 118
%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 120
%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 121
%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 123
%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 124
%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 126
%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 127
%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 129
%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 130
%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 132
%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 133
%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 135
%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 136
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 44
Block first atom: 130
%Blocpdb-Wn> 1 atoms in block 45 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 133th, in residue A 138
%Blocpdb-Wn> It will be merged with next block.
%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 139
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 45
Block first atom: 133
%Blocpdb-Wn> 1 atoms in block 46 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 136th, in residue A 141
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 46 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 137th, in residue A 142
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 46
Block first atom: 136
%Blocpdb-Wn> 1 atoms in block 47 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 139th, in residue A 144
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 47 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 140th, in residue A 145
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 47
Block first atom: 139
%Blocpdb-Wn> 1 atoms in block 48 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 142th, in residue A 147
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 48 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 143th, in residue A 148
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 48
Block first atom: 142
%Blocpdb-Wn> 1 atoms in block 49 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 145th, in residue A 150
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 49 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 146th, in residue A 151
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 49
Block first atom: 145
%Blocpdb-Wn> 1 atoms in block 50 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 148th, in residue A 153
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 50 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 149th, in residue A 154
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 3 atoms in block 50
Block first atom: 148
%Blocpdb-Wn> 1 atoms in block 51 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 151th, in residue A 156
%Blocpdb-Wn> It will be merged with next block.
%Blocpdb-Wn> 2 atoms in block 51 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 152th, in residue A 157
%Blocpdb-Wn> It will be merged with next block.
Blocpdb> 4 atoms in block 51
Block first atom: 150
Blocpdb> 51 blocks.
Blocpdb> At most, 4 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> 7374 matrix lines read.
Prepmat> Matrix order = 462
Prepmat> Matrix trace = 14220.0000
Prepmat> Last element read: 462 462 12.0878
Prepmat> 1327 lines saved.
Prepmat> 1118 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: 154
RTB> Total mass = 154.0000
RTB> Number of atoms found in matrix: 154
RTB> Number of blocks = 51
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 7817.2028
RTB> 6723 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 = 306
Diagstd> Nb of non-zero elements: 6723
Diagstd> Projected matrix trace = 7817.2028
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 306 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 7817.2028
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 7 zero-eigenvalues, that is, below or equal to: 0.0000000
%Diagstd-Wn> Six expected. Parts of the structure interact too little ?
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0654211 0.1071484 0.1740818
0.1771245 0.1990160 0.2191171 0.2848624 0.3472637
0.3847075 0.4333343 0.4536370 0.4874038 0.6440479
0.7089015 0.7702569 0.8835324 0.9041780 0.9998098
1.1022089 1.2136178 1.2303012 1.3378369 1.4190900
1.5135590 1.6649300 1.8034439 1.8851849 1.9606775
1.9967074 2.1028253 2.1680889 2.2209576 2.2872302
2.4368871 2.5140920 2.6960964 2.8094450 2.8572089
2.9655907 3.0860644 3.1907915 3.2242603 3.3701369
3.4814071 3.5611977 3.6924679 3.8851189 3.9739902
4.1112805 4.1799393 4.2950061 4.3987686 4.5109461
4.5433670 4.8211350 4.8736641 5.0114578 5.2437941
5.2660498 5.5977707 5.9380786 6.0069182 6.0697992
6.2093114 6.3350617 6.3720433 6.6269973 6.7958423
6.9067902 7.0959378 7.2686217 7.4380878 7.5602001
7.8680749 7.9725570 8.0221008 8.1783287 8.4337415
8.5745434 8.6471733 8.7998424 9.0382339 9.0964734
9.3747884 9.5657859 9.5776724 9.8027752 9.9270751
10.0047789 10.1301052 10.4182314 10.5543204 10.7590003
10.9995217 11.0663559 11.3234439 11.6656025 11.8872293
12.1344957
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034335 0.0034339 0.0034339 0.0034340 0.0034340
0.0034340 0.0034340 27.7750123 35.5457919 45.3076940
45.7019380 48.4439165 50.8315623 57.9579314 63.9918931
67.3535693 71.4836619 73.1390813 75.8123104 87.1473830
91.4298945 95.3044300 102.0719747 103.2576550 108.5810369
114.0058742 119.6289390 120.4483922 125.6020907 129.3600709
133.5964630 140.1177865 145.8299056 149.0981502 152.0541801
153.4449133 157.4696536 159.8946098 161.8323779 164.2291391
169.5168943 172.1812523 178.3047827 182.0143164 183.5550248
187.0039955 190.7645929 193.9744333 194.9890979 199.3512898
202.6155081 204.9242337 208.6669400 214.0412299 216.4754625
220.1830260 222.0139529 225.0490441 227.7512872 230.6370625
231.4643919 238.4349552 239.7303807 243.0957244 248.6669669
249.1941030 256.9229098 264.6173111 266.1467328 267.5361317
270.5932753 273.3195544 274.1161599 279.5462537 283.0850454
285.3864923 289.2678582 292.7664556 296.1596792 298.5808322
304.5997373 306.6154937 307.5667168 310.5471591 315.3591402
317.9807159 319.3245897 322.1311530 326.4653316 327.5154613
332.4880325 335.8579313 336.0665355 339.9928636 342.1416417
343.4780803 345.6226993 350.5034364 352.7852490 356.1896039
360.1489733 361.2414669 365.4134646 370.8931968 374.3997932
378.2736997
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 154
Rtb_to_modes> Number of blocs = 51
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: 9.9972E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9997E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9999E-10
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: 1.0000E-09
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.5421E-02
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.1071
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.1741
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.1771
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.1990
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.2191
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.2849
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.3473
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 0.3847
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 0.4333
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 0.4536
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 0.4874
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 0.6440
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 0.7089
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 0.7703
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 0.8835
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 0.9042
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 0.9998
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 1.102
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 1.214
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 1.230
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 1.338
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 1.419
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 1.514
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 1.665
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 1.803
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 1.885
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 1.961
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 1.997
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 2.103
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 2.168
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 2.221
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 2.287
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 2.437
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 2.514
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 2.696
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 2.809
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 2.857
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 2.966
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 3.086
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 3.191
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 3.224
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 3.370
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 3.481
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 3.561
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 3.692
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 3.885
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 3.974
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 4.111
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 4.180
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 4.295
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 4.399
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 4.511
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 4.543
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 4.821
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 4.874
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 5.011
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 5.244
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 5.266
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 5.598
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 5.938
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 6.007
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 6.070
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 6.209
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 6.335
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 6.372
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 6.627
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 6.796
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 6.907
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 7.096
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 7.269
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 7.438
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 7.560
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 7.868
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 7.973
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 8.022
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 8.178
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 8.434
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 8.575
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 8.647
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 8.800
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 9.038
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 9.096
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 9.375
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 9.566
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 9.578
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 9.803
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 9.927
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 10.00
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 10.13
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 10.42
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 10.55
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 10.76
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 11.00
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 11.07
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 11.32
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 11.67
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 11.89
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 12.13
Rtb_to_modes> 106 vectors, with 306 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00002 1.00000 0.99999 1.00000
0.99997 1.00000 0.99998 0.99999 0.99998
0.99998 0.99999 1.00001 0.99998 0.99998
0.99998 1.00002 1.00000 1.00000 1.00000
1.00000 1.00001 1.00000 0.99998 0.99995
1.00002 1.00000 1.00000 0.99999 0.99997
0.99996 1.00000 0.99999 0.99999 1.00003
0.99998 1.00000 0.99998 1.00000 1.00003
1.00003 1.00000 0.99999 0.99999 1.00002
1.00002 0.99998 1.00000 0.99994 1.00005
0.99999 1.00003 0.99999 1.00005 1.00000
0.99998 0.99999 1.00001 1.00003 1.00002
1.00001 1.00004 1.00000 0.99996 1.00000
1.00002 1.00000 0.99999 1.00002 0.99999
1.00002 1.00001 1.00002 0.99999 0.99999
0.99999 1.00002 1.00000 0.99999 0.99999
1.00002 1.00001 1.00004 0.99999 0.99999
0.99997 0.99996 1.00001 1.00004 1.00000
1.00002 1.00001 0.99999 1.00003 1.00003
1.00002 1.00000 1.00002 1.00001 0.99995
0.99997 1.00001 0.99998 1.00001 1.00001
1.00003
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 2772 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00002 1.00000 0.99999 1.00000
0.99997 1.00000 0.99998 0.99999 0.99998
0.99998 0.99999 1.00001 0.99998 0.99998
0.99998 1.00002 1.00000 1.00000 1.00000
1.00000 1.00001 1.00000 0.99998 0.99995
1.00002 1.00000 1.00000 0.99999 0.99997
0.99996 1.00000 0.99999 0.99999 1.00003
0.99998 1.00000 0.99998 1.00000 1.00003
1.00003 1.00000 0.99999 0.99999 1.00002
1.00002 0.99998 1.00000 0.99994 1.00005
0.99999 1.00003 0.99999 1.00005 1.00000
0.99998 0.99999 1.00001 1.00003 1.00002
1.00001 1.00004 1.00000 0.99996 1.00000
1.00002 1.00000 0.99999 1.00002 0.99999
1.00002 1.00001 1.00002 0.99999 0.99999
0.99999 1.00002 1.00000 0.99999 0.99999
1.00002 1.00001 1.00004 0.99999 0.99999
0.99997 0.99996 1.00001 1.00004 1.00000
1.00002 1.00001 0.99999 1.00003 1.00003
1.00002 1.00000 1.00002 1.00001 0.99995
0.99997 1.00001 0.99998 1.00001 1.00001
1.00003
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> 2402120130382434456.eigenfacs
Openam> file on opening on unit 10:
2402120130382434456.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402120130382434456.atom
Openam> file on opening on unit 11:
2402120130382434456.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 = 154
First residue number = 1
Last residue number = 159
Number of atoms found = 154
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: 9.9972E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9997E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9999E-10
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: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.5421E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1071
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1741
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1771
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1990
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2191
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2849
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3473
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3847
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4333
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4536
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4874
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6440
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7089
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7703
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8835
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9042
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9998
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 1.102
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 1.214
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 1.230
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 1.338
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 1.419
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 1.514
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 1.665
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 1.803
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 1.885
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 1.961
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 1.997
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 2.103
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 2.168
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 2.221
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 2.287
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 2.437
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 2.514
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 2.696
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 2.809
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 2.857
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 2.966
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 3.086
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 3.191
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 3.224
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 3.370
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 3.481
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 3.561
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 3.692
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 3.885
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 3.974
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 4.111
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 4.180
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 4.295
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 4.399
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 4.511
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 4.543
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 4.821
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 4.874
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 5.011
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 5.244
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 5.266
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 5.598
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 5.938
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 6.007
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 6.070
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 6.209
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 6.335
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 6.372
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 6.627
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 6.796
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 6.907
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 7.096
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 7.269
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 7.438
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 7.560
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 7.868
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 7.973
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 8.022
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 8.178
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 8.434
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 8.575
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 8.647
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 8.800
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 9.038
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 9.096
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 9.375
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 9.566
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 9.578
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 9.803
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 9.927
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 10.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 10.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 10.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 10.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 10.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 11.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 11.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 11.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 11.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 11.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 12.13
Bfactors> 106 vectors, 462 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 7 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 0.065421
Bfactors> 99 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= 0.360 for 154 C-alpha atoms.
Bfactors> = 9.062 +/- 8.25
Bfactors> = 26.752 +/- 12.38
Bfactors> Shiftng-fct= 17.690
Bfactors> Scaling-fct= 1.501
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
project conformational change on normal modes
Projmod> Version 1.36, April 2003.
Projmod> Projection of a difference vector on a set of eigenvectors.
Getnam> CERFACS file with the eigenvectors ?
Getnam> 2402120130382434456.eigenfacs
Openam> file on opening on unit 10:
2402120130382434456.eigenfacs
Getnam> Pdb file with the reference structure ?
Getnam> 2402120130382434456.atom
Openam> file on opening on unit 11:
2402120130382434456.atom
Getnam> Pdb file with the other conformer ?
Getnam> 2402120130382434456.atom2
Openam> file on opening on unit 12:
2402120130382434456.atom2
Getrep> Are the masses given in the pdb file ? (y/n)
Getrep> F
Projmod> All masses will all be assumed to be of 1.
Getrep> Displacement along one mode ? (y/n)
Getrep> F
Openam> file on opening on unit 13:
projmod.res
Openam> file on opening on unit 14:
dr.res
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Frequence du vecteur en lecture: 3.4333E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Frequence du vecteur en lecture: 27.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Frequence du vecteur en lecture: 35.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Frequence du vecteur en lecture: 45.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Frequence du vecteur en lecture: 45.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Frequence du vecteur en lecture: 48.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Frequence du vecteur en lecture: 50.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Frequence du vecteur en lecture: 57.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Frequence du vecteur en lecture: 63.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Frequence du vecteur en lecture: 67.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Frequence du vecteur en lecture: 71.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Frequence du vecteur en lecture: 73.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Frequence du vecteur en lecture: 75.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Frequence du vecteur en lecture: 87.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Frequence du vecteur en lecture: 91.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Frequence du vecteur en lecture: 95.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Frequence du vecteur en lecture: 102.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Frequence du vecteur en lecture: 103.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Frequence du vecteur en lecture: 108.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Frequence du vecteur en lecture: 114.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Frequence du vecteur en lecture: 119.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Frequence du vecteur en lecture: 120.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Frequence du vecteur en lecture: 125.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Frequence du vecteur en lecture: 129.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Frequence du vecteur en lecture: 133.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Frequence du vecteur en lecture: 140.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Frequence du vecteur en lecture: 145.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Frequence du vecteur en lecture: 149.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Frequence du vecteur en lecture: 152.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Frequence du vecteur en lecture: 153.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Frequence du vecteur en lecture: 157.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Frequence du vecteur en lecture: 159.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Frequence du vecteur en lecture: 161.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Frequence du vecteur en lecture: 164.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Frequence du vecteur en lecture: 169.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Frequence du vecteur en lecture: 172.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Frequence du vecteur en lecture: 178.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Frequence du vecteur en lecture: 182.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Frequence du vecteur en lecture: 183.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Frequence du vecteur en lecture: 187.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Frequence du vecteur en lecture: 190.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Frequence du vecteur en lecture: 194.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Frequence du vecteur en lecture: 195.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Frequence du vecteur en lecture: 199.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Frequence du vecteur en lecture: 202.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Frequence du vecteur en lecture: 204.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Frequence du vecteur en lecture: 208.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Frequence du vecteur en lecture: 214.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Frequence du vecteur en lecture: 216.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Frequence du vecteur en lecture: 220.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Frequence du vecteur en lecture: 222.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Frequence du vecteur en lecture: 225.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Frequence du vecteur en lecture: 227.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Frequence du vecteur en lecture: 230.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Frequence du vecteur en lecture: 231.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Frequence du vecteur en lecture: 238.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Frequence du vecteur en lecture: 239.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Frequence du vecteur en lecture: 243.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Frequence du vecteur en lecture: 248.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Frequence du vecteur en lecture: 249.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Frequence du vecteur en lecture: 256.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Frequence du vecteur en lecture: 264.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Frequence du vecteur en lecture: 266.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Frequence du vecteur en lecture: 267.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Frequence du vecteur en lecture: 270.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Frequence du vecteur en lecture: 273.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Frequence du vecteur en lecture: 274.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Frequence du vecteur en lecture: 279.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Frequence du vecteur en lecture: 283.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Frequence du vecteur en lecture: 285.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Frequence du vecteur en lecture: 289.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Frequence du vecteur en lecture: 292.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Frequence du vecteur en lecture: 296.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Frequence du vecteur en lecture: 298.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Frequence du vecteur en lecture: 304.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Frequence du vecteur en lecture: 306.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Frequence du vecteur en lecture: 307.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Frequence du vecteur en lecture: 310.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Frequence du vecteur en lecture: 315.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Frequence du vecteur en lecture: 318.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Frequence du vecteur en lecture: 319.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Frequence du vecteur en lecture: 322.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Frequence du vecteur en lecture: 326.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Frequence du vecteur en lecture: 327.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Frequence du vecteur en lecture: 332.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Frequence du vecteur en lecture: 335.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Frequence du vecteur en lecture: 336.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Frequence du vecteur en lecture: 340.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Frequence du vecteur en lecture: 342.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Frequence du vecteur en lecture: 343.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Frequence du vecteur en lecture: 345.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Frequence du vecteur en lecture: 350.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Frequence du vecteur en lecture: 352.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Frequence du vecteur en lecture: 356.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Frequence du vecteur en lecture: 360.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Frequence du vecteur en lecture: 361.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Frequence du vecteur en lecture: 365.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Frequence du vecteur en lecture: 370.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Frequence du vecteur en lecture: 374.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Frequence du vecteur en lecture: 378.2
Projmod> 106 vectors, 462 coordinates in file.
Rdatompdb> Reading pdb file.
Rdatompdb> End of file reached.
Rdatompdb> Number of I/O errors: 0
Rdatompdb> Number of residues found = 154
First residue number = 1
Last residue number = 159
Number of atoms found = 154
Mean number per residue = 1.0
Projmod> Cartesian (eigen)vectors will be studied.
Rdatompdb> Reading pdb file.
Rdatompdb> End of file reached.
Rdatompdb> Number of I/O errors: 0
Rdatompdb> Number of residues found = 154
First residue number = 1
Last residue number = 159
Number of atoms found = 154
Mean number per residue = 1.0
%Projmod-Wn> Atom 149 belongs to residue LYS in a file and GLU in the other.
%Projmod-Wn> 1 atoms belong to different residues in the two pdb files.
Projmod> File dr.res: displacement=f(atom number).
Projmod> 154 atoms are considered.
Projmod> Atomic r.m.s. displacements= 0.80
Projmod> Atomic average masses = 1.00 +/- 0.00
Projmod> File projmod.res: dr.vector=f(fqcy), and cumulative square sum.
Vector: 1 F= 0.00 Cos= -0.001 Sum= 0.000 q= -0.0062
Vector: 2 F= 0.00 Cos= -0.005 Sum= 0.000 q= -0.0482
Vector: 3 F= 0.00 Cos= 0.004 Sum= 0.000 q= 0.0363
Vector: 4 F= 0.00 Cos= -0.021 Sum= 0.000 q= -0.2073
Vector: 5 F= 0.00 Cos= 0.005 Sum= 0.000 q= 0.0490
Vector: 6 F= 0.00 Cos= 0.020 Sum= 0.001 q= 0.1976
Vector: 7 F= 0.00 Cos= 0.003 Sum= 0.001 q= 0.0328
Vector: 8 F= 27.77 Cos= -0.728 Sum= 0.531 q= -7.2254
Vector: 9 F= 35.54 Cos= -0.238 Sum= 0.587 q= -2.3581
Vector: 10 F= 45.31 Cos= 0.020 Sum= 0.588 q= 0.1983
Vector: 11 F= 45.70 Cos= -0.088 Sum= 0.595 q= -0.8775
Vector: 12 F= 48.44 Cos= -0.107 Sum= 0.607 q= -1.0588
Vector: 13 F= 50.83 Cos= 0.047 Sum= 0.609 q= 0.4665
Vector: 14 F= 57.96 Cos= 0.044 Sum= 0.611 q= 0.4371
Vector: 15 F= 63.99 Cos= 0.000 Sum= 0.611 q= 0.0031
Vector: 16 F= 67.35 Cos= -0.128 Sum= 0.627 q= -1.2723
Vector: 17 F= 71.48 Cos= 0.190 Sum= 0.664 q= 1.8881
Vector: 18 F= 73.13 Cos= -0.074 Sum= 0.669 q= -0.7390
Vector: 19 F= 75.81 Cos= 0.015 Sum= 0.669 q= 0.1526
Vector: 20 F= 87.14 Cos= 0.057 Sum= 0.673 q= 0.5687
Vector: 21 F= 91.43 Cos= 0.109 Sum= 0.685 q= 1.0831
Vector: 22 F= 95.30 Cos= 0.083 Sum= 0.691 q= 0.8218
Vector: 23 F= 102.07 Cos= -0.067 Sum= 0.696 q= -0.6661
Vector: 24 F= 103.25 Cos= -0.002 Sum= 0.696 q= -0.0236
Vector: 25 F= 108.58 Cos= -0.122 Sum= 0.711 q= -1.2061
Vector: 26 F= 113.99 Cos= -0.077 Sum= 0.717 q= -0.7598
Vector: 27 F= 119.64 Cos= 0.101 Sum= 0.727 q= 0.9994
Vector: 28 F= 120.43 Cos= -0.006 Sum= 0.727 q= -0.0627
Vector: 29 F= 125.60 Cos= 0.036 Sum= 0.728 q= 0.3606
Vector: 30 F= 129.35 Cos= -0.006 Sum= 0.728 q= -0.0643
%Projmod-Wn> Eigenvector 31 Norm= 0.9999
Vector: 31 F= 133.61 Cos= 0.027 Sum= 0.729 q= 0.2701
Vector: 32 F= 140.11 Cos= 0.004 Sum= 0.729 q= 0.0371
Vector: 33 F= 145.81 Cos= -0.062 Sum= 0.733 q= -0.6133
Vector: 34 F= 149.08 Cos= 0.040 Sum= 0.734 q= 0.3990
%Projmod-Wn> Eigenvector 35 Norm= 1.0001
Vector: 35 F= 152.06 Cos= -0.001 Sum= 0.734 q= -0.0113
Vector: 36 F= 153.45 Cos= -0.001 Sum= 0.734 q= -0.0085
Vector: 37 F= 157.47 Cos= 0.070 Sum= 0.739 q= 0.6918
Vector: 38 F= 159.88 Cos= -0.067 Sum= 0.744 q= -0.6638
Vector: 39 F= 161.83 Cos= 0.019 Sum= 0.744 q= 0.1854
Vector: 40 F= 164.21 Cos= 0.003 Sum= 0.744 q= 0.0288
Vector: 41 F= 169.51 Cos= -0.004 Sum= 0.744 q= -0.0409
Vector: 42 F= 172.17 Cos= 0.064 Sum= 0.748 q= 0.6394
Vector: 43 F= 178.29 Cos= -0.054 Sum= 0.751 q= -0.5386
Vector: 44 F= 181.99 Cos= -0.010 Sum= 0.751 q= -0.0995
Vector: 45 F= 183.54 Cos= 0.042 Sum= 0.753 q= 0.4170
Vector: 46 F= 187.01 Cos= 0.087 Sum= 0.761 q= 0.8654
Vector: 47 F= 190.75 Cos= 0.039 Sum= 0.762 q= 0.3893
Vector: 48 F= 193.97 Cos= -0.032 Sum= 0.763 q= -0.3173
%Projmod-Wn> Eigenvector 49 Norm= 0.9999
Vector: 49 F= 194.97 Cos= -0.009 Sum= 0.763 q= -0.0855
Vector: 50 F= 199.34 Cos= 0.011 Sum= 0.763 q= 0.1124
Vector: 51 F= 202.59 Cos= -0.037 Sum= 0.765 q= -0.3626
Vector: 52 F= 204.91 Cos= -0.017 Sum= 0.765 q= -0.1661
Vector: 53 F= 208.64 Cos= 0.079 Sum= 0.771 q= 0.7833
%Projmod-Wn> Eigenvector 54 Norm= 1.0001
Vector: 54 F= 214.03 Cos= 0.039 Sum= 0.773 q= 0.3913
Vector: 55 F= 216.47 Cos= 0.059 Sum= 0.776 q= 0.5829
Vector: 56 F= 220.17 Cos= 0.045 Sum= 0.778 q= 0.4468
Vector: 57 F= 222.01 Cos= 0.027 Sum= 0.779 q= 0.2663
Vector: 58 F= 225.04 Cos= 0.022 Sum= 0.779 q= 0.2230
%Projmod-Wn> Eigenvector 59 Norm= 1.0001
Vector: 59 F= 227.75 Cos= 0.052 Sum= 0.782 q= 0.5146
Vector: 60 F= 230.63 Cos= -0.042 Sum= 0.784 q= -0.4204
Vector: 61 F= 231.45 Cos= -0.023 Sum= 0.784 q= -0.2256
Vector: 62 F= 238.42 Cos= -0.002 Sum= 0.784 q= -0.0192
Vector: 63 F= 239.73 Cos= 0.049 Sum= 0.787 q= 0.4904
%Projmod-Wn> Eigenvector 64 Norm= 0.9999
Vector: 64 F= 243.07 Cos= 0.016 Sum= 0.787 q= 0.1588
Vector: 65 F= 248.66 Cos= 0.001 Sum= 0.787 q= 0.0057
Vector: 66 F= 249.18 Cos= -0.046 Sum= 0.789 q= -0.4605
Vector: 67 F= 256.92 Cos= -0.021 Sum= 0.790 q= -0.2100
Vector: 68 F= 264.60 Cos= 0.013 Sum= 0.790 q= 0.1252
Vector: 69 F= 266.14 Cos= -0.055 Sum= 0.793 q= -0.5412
Vector: 70 F= 267.53 Cos= 0.010 Sum= 0.793 q= 0.1032
Vector: 71 F= 270.57 Cos= 0.005 Sum= 0.793 q= 0.0463
Vector: 72 F= 273.31 Cos= -0.056 Sum= 0.796 q= -0.5538
Vector: 73 F= 274.10 Cos= -0.006 Sum= 0.796 q= -0.0613
Vector: 74 F= 279.53 Cos= 0.030 Sum= 0.797 q= 0.3021
Vector: 75 F= 283.08 Cos= 0.003 Sum= 0.797 q= 0.0313
Vector: 76 F= 285.38 Cos= 0.038 Sum= 0.798 q= 0.3772
Vector: 77 F= 289.26 Cos= -0.005 Sum= 0.799 q= -0.0470
Vector: 78 F= 292.76 Cos= 0.017 Sum= 0.799 q= 0.1655
Vector: 79 F= 296.15 Cos= -0.025 Sum= 0.799 q= -0.2459
Vector: 80 F= 298.56 Cos= -0.011 Sum= 0.800 q= -0.1080
Vector: 81 F= 304.59 Cos= 0.013 Sum= 0.800 q= 0.1275
Vector: 82 F= 306.61 Cos= 0.034 Sum= 0.801 q= 0.3390
Vector: 83 F= 307.55 Cos= 0.004 Sum= 0.801 q= 0.0429
Vector: 84 F= 310.53 Cos= 0.029 Sum= 0.802 q= 0.2841
Vector: 85 F= 315.35 Cos= -0.029 Sum= 0.803 q= -0.2925
Vector: 86 F= 317.98 Cos= -0.004 Sum= 0.803 q= -0.0439
Vector: 87 F= 319.31 Cos= -0.026 Sum= 0.803 q= -0.2541
Vector: 88 F= 322.12 Cos= 0.060 Sum= 0.807 q= 0.5907
Vector: 89 F= 326.45 Cos= 0.032 Sum= 0.808 q= 0.3170
Vector: 90 F= 327.49 Cos= -0.053 Sum= 0.811 q= -0.5278
Vector: 91 F= 332.48 Cos= 0.017 Sum= 0.811 q= 0.1696
Vector: 92 F= 335.85 Cos= -0.007 Sum= 0.811 q= -0.0719
Vector: 93 F= 336.06 Cos= 0.036 Sum= 0.812 q= 0.3542
Vector: 94 F= 339.98 Cos= -0.044 Sum= 0.814 q= -0.4330
Vector: 95 F= 342.13 Cos= -0.035 Sum= 0.815 q= -0.3451
Vector: 96 F= 343.38 Cos= -0.026 Sum= 0.816 q= -0.2548
Vector: 97 F= 345.61 Cos= -0.004 Sum= 0.816 q= -0.0432
Vector: 98 F= 350.52 Cos= -0.017 Sum= 0.816 q= -0.1647
Vector: 99 F= 352.70 Cos= -0.003 Sum= 0.816 q= -0.0251
%Projmod-Wn> Eigenvector 100 Norm= 0.9999
Vector: 100 F= 356.19 Cos= -0.034 Sum= 0.817 q= -0.3367
Vector: 101 F= 360.14 Cos= -0.062 Sum= 0.821 q= -0.6203
Vector: 102 F= 361.29 Cos= 0.009 Sum= 0.821 q= 0.0902
Vector: 103 F= 365.34 Cos= -0.004 Sum= 0.821 q= -0.0404
Vector: 104 F= 370.95 Cos= 0.003 Sum= 0.821 q= 0.0325
Vector: 105 F= 374.43 Cos= -0.017 Sum= 0.822 q= -0.1647
Vector: 106 F= 378.19 Cos= 0.018 Sum= 0.822 q= 0.1767
Projmod> Best zero-frequency found : 0.003433
Projmod> 7 frequencies less than: 0.003434
Projmod> Lowest non-zero frequency : 27.773795
Projmod> Best overlap with diff.vect. = -0.73 for mode 8 with F= 27.77 cm-1.
Projmod> 1-3-6-9-12-all-best contrb. = 0.530 0.623 0.666 0.695 0.716 0.822
Projmod> Normal end.
getting mode 7
running: ../../bin/get_modes.sh 2402120130382434456 7 -100 100 20 on on
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=0
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=100
2402120130382434456.eigenfacs
2402120130382434456.atom
making animated gifs
11 models are in 2402120130382434456.7.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.7.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.7.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
compute RMSD to second conformer
MODEL 1 MODE=7 DQ=-100 154 2.013 145 1.601
MODEL 2 MODE=7 DQ=-80 154 1.553 150 1.284
MODEL 3 MODE=7 DQ=-60 154 1.203 153 1.053
MODEL 4 MODE=7 DQ=-40 154 0.968 153 0.887
MODEL 5 MODE=7 DQ=-20 154 0.841 154 0.841
MODEL 6 MODE=7 DQ=0 154 0.800 154 0.800
MODEL 7 MODE=7 DQ=20 154 0.829 154 0.829
MODEL 8 MODE=7 DQ=40 154 0.939 153 0.887
MODEL 9 MODE=7 DQ=60 154 1.153 153 1.053
MODEL 10 MODE=7 DQ=80 154 1.482 152 1.322
MODEL 11 MODE=7 DQ=100 154 1.922 145 1.601
getting mode 8
running: ../../bin/get_modes.sh 2402120130382434456 8 -100 100 20 on on
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=0
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=100
2402120130382434456.eigenfacs
2402120130382434456.atom
making animated gifs
11 models are in 2402120130382434456.8.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.8.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.8.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
compute RMSD to second conformer
MODEL 1 MODE=8 DQ=-100 154 7.496 52 1.692
MODEL 2 MODE=8 DQ=-80 154 5.890 62 1.651
MODEL 3 MODE=8 DQ=-60 154 4.288 81 1.717
MODEL 4 MODE=8 DQ=-40 154 2.697 116 1.628
MODEL 5 MODE=8 DQ=-20 154 1.166 154 1.166
MODEL 6 MODE=8 DQ=0 154 0.800 154 0.800
MODEL 7 MODE=8 DQ=20 154 2.261 128 1.564
MODEL 8 MODE=8 DQ=40 154 3.845 91 1.737
MODEL 9 MODE=8 DQ=60 154 5.445 68 1.661
MODEL 10 MODE=8 DQ=80 154 7.050 54 1.693
MODEL 11 MODE=8 DQ=100 154 8.658 49 1.777
getting mode 9
running: ../../bin/get_modes.sh 2402120130382434456 9 -100 100 20 on on
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=0
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=100
2402120130382434456.eigenfacs
2402120130382434456.atom
making animated gifs
11 models are in 2402120130382434456.9.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.9.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.9.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
compute RMSD to second conformer
MODEL 1 MODE=9 DQ=-100 154 7.905 51 1.565
MODEL 2 MODE=9 DQ=-80 154 6.303 67 1.769
MODEL 3 MODE=9 DQ=-60 154 4.708 86 1.650
MODEL 4 MODE=9 DQ=-40 154 3.130 107 1.618
MODEL 5 MODE=9 DQ=-20 154 1.620 142 1.327
MODEL 6 MODE=9 DQ=0 154 0.800 154 0.800
MODEL 7 MODE=9 DQ=20 154 1.962 135 1.465
MODEL 8 MODE=9 DQ=40 154 3.500 101 1.773
MODEL 9 MODE=9 DQ=60 154 5.084 79 1.774
MODEL 10 MODE=9 DQ=80 154 6.681 61 1.738
MODEL 11 MODE=9 DQ=100 154 8.283 47 1.687
getting mode 10
running: ../../bin/get_modes.sh 2402120130382434456 10 -100 100 20 on on
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=0
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=100
2402120130382434456.eigenfacs
2402120130382434456.atom
making animated gifs
11 models are in 2402120130382434456.10.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.10.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.10.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
compute RMSD to second conformer
MODEL 1 MODE=10 DQ=-100 154 8.113 34 2.033
MODEL 2 MODE=10 DQ=-80 154 6.511 45 2.020
MODEL 3 MODE=10 DQ=-60 154 4.916 69 2.065
MODEL 4 MODE=10 DQ=-40 154 3.336 101 1.913
MODEL 5 MODE=10 DQ=-20 154 1.813 139 1.426
MODEL 6 MODE=10 DQ=0 154 0.800 154 0.800
MODEL 7 MODE=10 DQ=20 154 1.785 141 1.516
MODEL 8 MODE=10 DQ=40 154 3.305 95 1.885
MODEL 9 MODE=10 DQ=60 154 4.884 70 1.788
MODEL 10 MODE=10 DQ=80 154 6.479 40 1.682
MODEL 11 MODE=10 DQ=100 154 8.081 56 1.829
getting mode 11
running: ../../bin/get_modes.sh 2402120130382434456 11 -100 100 20 on on
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=-20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=0
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=20
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=40
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=60
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=80
2402120130382434456.eigenfacs
2402120130382434456.atom
calculating perturbed structure for DQ=100
2402120130382434456.eigenfacs
2402120130382434456.atom
making animated gifs
11 models are in 2402120130382434456.11.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.11.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
11 models are in 2402120130382434456.11.pdb, 1 models will be skipped
MODEL 1 will be plotted
MODEL 3 will be plotted
MODEL 5 will be plotted
MODEL 7 will be plotted
MODEL 9 will be plotted
MODEL 11 will be plotted
making thumbnail 100x100
making small animated gif 100x100
making animated gif 300x300
compute RMSD to second conformer
MODEL 1 MODE=11 DQ=-100 154 8.027 78 1.584
MODEL 2 MODE=11 DQ=-80 154 6.425 91 1.544
MODEL 3 MODE=11 DQ=-60 154 4.830 116 1.532
MODEL 4 MODE=11 DQ=-40 154 3.252 130 1.219
MODEL 5 MODE=11 DQ=-20 154 1.735 149 0.920
MODEL 6 MODE=11 DQ=0 154 0.800 154 0.800
MODEL 7 MODE=11 DQ=20 154 1.861 142 1.349
MODEL 8 MODE=11 DQ=40 154 3.389 116 1.641
MODEL 9 MODE=11 DQ=60 154 4.970 88 1.367
MODEL 10 MODE=11 DQ=80 154 6.565 79 1.401
MODEL 11 MODE=11 DQ=100 154 8.167 73 1.413
2402120130382434456.10.pdb
2402120130382434456.11.pdb
2402120130382434456.7.pdb
2402120130382434456.8.pdb
2402120130382434456.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m0.525s
user 0m0.521s
sys 0m0.004s
../../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: 2402120130382434456.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
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.
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