CNRS Nantes University UFIP UFIP
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***  estradiol a701e  ***

LOGs for ID: 2103290409067522

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 = 2103290409067522.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 2103290409067522.atom to be opened. Openam> File opened: 2103290409067522.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 = 177 First residue number = 1 Last residue number = 1 Number of atoms found = 504 Mean number per residue = 2.8 Pdbmat> Coordinate statistics: = 56.356298 +/- 7.575784 From: 36.603000 To: 75.710000 = 0.029288 +/- 5.764801 From: -11.851000 To: 15.161000 = 0.379242 +/- 10.829632 From: -16.137000 To: 26.851000 Pdbmat> Masses are all set to one. %Pdbmat-W> residue:'UNL ' is not a well known amino-acid. %Pdbmat-W> 1 residue(s) not known. Openam> File opened: pdbmat.xyzm Pdbmat> Coordinates and masses considered are saved. Openam> File opened: pdbmat.sdijb Pdbmat> Matrix statistics: Pdbmat> The matrix is 13.8609 % Filled. Pdbmat> 158545 non-zero elements. Pdbmat> 17284 atom-atom interactions. Pdbmat> Number per atom= 68.59 +/- 22.54 Maximum number = 118 Minimum number = 17 Pdbmat> Matrix trace = 345680. Pdbmat> Larger element = 509.124 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 177 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 = 2103290409067522.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 2103290409067522.atom to be opened. Openam> file on opening on unit 11: 2103290409067522.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 504 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> 177 residues. Blocpdb> 7 atoms in block 1 Block first atom: 1 Blocpdb> 10 atoms in block 2 Block first atom: 8 Blocpdb> 10 atoms in block 3 Block first atom: 18 Blocpdb> 9 atoms in block 4 Block first atom: 28 Blocpdb> 9 atoms in block 5 Block first atom: 37 Blocpdb> 8 atoms in block 6 Block first atom: 46 Blocpdb> 7 atoms in block 7 Block first atom: 54 Blocpdb> 11 atoms in block 8 Block first atom: 61 Blocpdb> 11 atoms in block 9 Block first atom: 72 Blocpdb> 5 atoms in block 10 Block first atom: 83 Blocpdb> 9 atoms in block 11 Block first atom: 88 Blocpdb> 8 atoms in block 12 Block first atom: 97 Blocpdb> 7 atoms in block 13 Block first atom: 105 Blocpdb> 4 atoms in block 14 Block first atom: 112 Blocpdb> 6 atoms in block 15 Block first atom: 116 Blocpdb> 8 atoms in block 16 Block first atom: 122 Blocpdb> 9 atoms in block 17 Block first atom: 130 Blocpdb> 4 atoms in block 18 Block first atom: 139 Blocpdb> 9 atoms in block 19 Block first atom: 143 Blocpdb> 8 atoms in block 20 Block first atom: 152 Blocpdb> 8 atoms in block 21 Block first atom: 160 Blocpdb> 4 atoms in block 22 Block first atom: 168 Blocpdb> 8 atoms in block 23 Block first atom: 172 Blocpdb> 8 atoms in block 24 Block first atom: 180 Blocpdb> 7 atoms in block 25 Block first atom: 188 Blocpdb> 4 atoms in block 26 Block first atom: 195 Blocpdb> 4 atoms in block 27 Block first atom: 199 Blocpdb> 7 atoms in block 28 Block first atom: 203 Blocpdb> 7 atoms in block 29 Block first atom: 210 Blocpdb> 8 atoms in block 30 Block first atom: 217 Blocpdb> 5 atoms in block 31 Block first atom: 225 Blocpdb> 7 atoms in block 32 Block first atom: 230 Blocpdb> 7 atoms in block 33 Block first atom: 237 Blocpdb> 8 atoms in block 34 Block first atom: 244 Blocpdb> 7 atoms in block 35 Block first atom: 252 Blocpdb> 8 atoms in block 36 Block first atom: 259 Blocpdb> 7 atoms in block 37 Block first atom: 267 Blocpdb> 8 atoms in block 38 Block first atom: 274 Blocpdb> 7 atoms in block 39 Block first atom: 282 Blocpdb> 8 atoms in block 40 Block first atom: 289 Blocpdb> 8 atoms in block 41 Block first atom: 297 Blocpdb> 9 atoms in block 42 Block first atom: 305 Blocpdb> 9 atoms in block 43 Block first atom: 314 Blocpdb> 9 atoms in block 44 Block first atom: 323 Blocpdb> 9 atoms in block 45 Block first atom: 332 Blocpdb> 12 atoms in block 46 Block first atom: 341 %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 353th, in residue A 1 %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 354th, in residue A 2 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 47 Block first atom: 353 %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 356th, in residue A 4 %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 357th, in residue A 5 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 48 Block first atom: 356 %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 359th, in residue A 1 %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 360th, in residue A 2 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 49 Block first atom: 359 %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 362th, in residue A 2 %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 363th, in residue A 3 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 50 Block first atom: 362 %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 365th, in residue A 5 %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 366th, in residue A 6 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 51 Block first atom: 365 %Blocpdb-Wn> 1 atoms in block 52 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 368th, in residue A 8 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 52 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 369th, in residue A 9 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 52 Block first atom: 368 %Blocpdb-Wn> 1 atoms in block 53 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 371th, in residue A 11 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 53 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 372th, in residue A 12 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 53 Block first atom: 371 %Blocpdb-Wn> 1 atoms in block 54 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 374th, in residue A 14 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 54 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 375th, in residue A 15 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 54 Block first atom: 374 %Blocpdb-Wn> 1 atoms in block 55 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 377th, in residue A 17 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 55 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 378th, in residue A 18 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 55 Block first atom: 377 %Blocpdb-Wn> 1 atoms in block 56 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 380th, in residue A 2 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 56 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 381th, in residue A 1 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 56 Block first atom: 380 %Blocpdb-Wn> 1 atoms in block 57 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 383th, in residue A 3 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 57 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 384th, in residue A 4 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 57 Block first atom: 383 %Blocpdb-Wn> 1 atoms in block 58 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 386th, in residue A 6 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 58 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 387th, in residue A 7 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 58 Block first atom: 386 %Blocpdb-Wn> 1 atoms in block 59 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 389th, in residue A 9 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 59 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 390th, in residue A 10 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 59 Block first atom: 389 %Blocpdb-Wn> 1 atoms in block 60 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 392th, in residue A 12 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 60 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 393th, in residue A 13 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 60 Block first atom: 392 %Blocpdb-Wn> 1 atoms in block 61 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 395th, in residue A 15 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 61 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 396th, in residue A 16 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 61 Block first atom: 395 %Blocpdb-Wn> 1 atoms in block 62 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 398th, in residue A 8 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 62 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 399th, in residue A 9 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 62 Block first atom: 398 %Blocpdb-Wn> 1 atoms in block 63 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 401th, in residue A 11 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 63 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 402th, in residue A 12 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 63 Block first atom: 401 %Blocpdb-Wn> 1 atoms in block 64 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 404th, in residue A 20 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 64 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 405th, in residue A 21 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 64 Block first atom: 404 %Blocpdb-Wn> 1 atoms in block 65 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 407th, in residue A 23 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 65 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 408th, in residue A 24 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 65 Block first atom: 407 %Blocpdb-Wn> 1 atoms in block 66 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 410th, in residue A 26 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 66 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 411th, in residue A 27 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 66 Block first atom: 410 %Blocpdb-Wn> 1 atoms in block 67 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 413th, in residue A 29 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 67 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 414th, in residue A 30 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 67 Block first atom: 413 %Blocpdb-Wn> 1 atoms in block 68 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 416th, in residue A 32 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 68 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 417th, in residue A 33 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 68 Block first atom: 416 %Blocpdb-Wn> 1 atoms in block 69 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 419th, in residue A 35 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 69 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 420th, in residue A 36 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 69 Block first atom: 419 %Blocpdb-Wn> 1 atoms in block 70 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 422th, in residue A 18 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 70 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 423th, in residue A 19 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 70 Block first atom: 422 %Blocpdb-Wn> 1 atoms in block 71 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 425th, in residue A 21 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 71 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 426th, in residue A 22 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 71 Block first atom: 425 %Blocpdb-Wn> 1 atoms in block 72 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 428th, in residue A 24 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 72 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 429th, in residue A 1 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 72 Block first atom: 428 %Blocpdb-Wn> 1 atoms in block 73 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 431th, in residue A 3 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 73 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 432th, in residue A 37 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 73 Block first atom: 431 %Blocpdb-Wn> 1 atoms in block 74 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 434th, in residue A 39 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 74 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 435th, in residue A 40 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 74 Block first atom: 434 %Blocpdb-Wn> 1 atoms in block 75 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 437th, in residue A 42 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 75 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 438th, in residue A 25 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 75 Block first atom: 437 %Blocpdb-Wn> 1 atoms in block 76 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 440th, in residue A 27 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 76 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 441th, in residue A 28 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 76 Block first atom: 440 %Blocpdb-Wn> 1 atoms in block 77 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 443th, in residue A 30 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 77 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 444th, in residue A 31 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 77 Block first atom: 443 %Blocpdb-Wn> 1 atoms in block 78 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 446th, in residue A 43 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 78 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 447th, in residue A 44 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 78 Block first atom: 446 %Blocpdb-Wn> 1 atoms in block 79 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 449th, in residue A 46 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 79 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 450th, in residue A 47 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 79 Block first atom: 449 %Blocpdb-Wn> 1 atoms in block 80 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 452th, in residue A 33 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 80 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 453th, in residue A 34 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 80 Block first atom: 452 %Blocpdb-Wn> 1 atoms in block 81 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 455th, in residue A 36 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 81 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 456th, in residue A 37 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 81 Block first atom: 455 %Blocpdb-Wn> 1 atoms in block 82 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 458th, in residue A 39 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 82 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 459th, in residue A 40 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 82 Block first atom: 458 %Blocpdb-Wn> 1 atoms in block 83 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 461th, in residue A 5 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 83 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 462th, in residue A 6 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 83 Block first atom: 461 %Blocpdb-Wn> 1 atoms in block 84 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 464th, in residue A 14 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 84 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 465th, in residue A 15 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 84 Block first atom: 464 %Blocpdb-Wn> 1 atoms in block 85 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 467th, in residue A 17 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 85 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 468th, in residue A 18 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 85 Block first atom: 467 %Blocpdb-Wn> 1 atoms in block 86 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 470th, in residue A 50 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 86 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 471th, in residue A 51 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 86 Block first atom: 470 %Blocpdb-Wn> 1 atoms in block 87 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 473th, in residue A 53 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 87 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 474th, in residue A 54 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 87 Block first atom: 473 %Blocpdb-Wn> 1 atoms in block 88 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 476th, in residue A 20 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 88 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 477th, in residue A 21 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 88 Block first atom: 476 %Blocpdb-Wn> 1 atoms in block 89 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 479th, in residue A 23 %Blocpdb-Wn> It will be merged with next block. %Blocpdb-Wn> 2 atoms in block 89 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 480th, in residue A 24 %Blocpdb-Wn> It will be merged with next block. Blocpdb> 3 atoms in block 89 Block first atom: 479 %Blocpdb-Wn> 1 atoms in block 90 i.e., less than what is required for a rigid body. %Blocpdb-Wn> Last atom in this block is the 482th, in residue A 4 %Blocpdb-Wn> It is merged with the previous one. Blocpdb> 4 atoms in block 89 Blocpdb> 22 atoms in block 90 Block first atom: 482 Blocpdb> 90 blocks. Blocpdb> At most, 22 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> 158635 matrix lines read. Prepmat> Matrix order = 1512 Prepmat> Matrix trace = 345680.0000 Prepmat> Last element read: 1512 1512 316.2213 Prepmat> 4096 lines saved. Prepmat> 2975 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: 504 RTB> Total mass = 504.0000 RTB> Number of atoms found in matrix: 504 RTB> Number of blocks = 90 RTB> Projection begins. RTB> Projected matrix is being saved. RTB> Projected matrix trace = 113144.7412 RTB> 38970 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 = 540 Diagstd> Nb of non-zero elements: 38970 Diagstd> Projected matrix trace = 113144.7412 Openam> file on opening on unit 11: diagrtb_work.eigenfacs Diagstd> Diagonalization. Diagstd> 540 eigenvectors are computed. Diagstd> 106 of them to be saved. Diagstd> Sum of eigenvalues = 113144.7412 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 0.3766569 0.7457517 0.9505860 0.9802624 1.9287134 2.7593735 3.2290750 4.8383821 5.0267037 5.0768493 6.0900413 6.8959157 9.0106099 9.9075236 10.1641812 11.0720806 12.7551266 13.7791547 14.5888139 15.7532209 18.3406022 19.9398464 22.0354695 22.4082665 23.7702866 24.9459780 26.1911662 28.3930323 29.1633442 30.1516238 31.4696324 32.3399612 35.4278929 37.3573168 39.0965609 39.1859114 39.9688949 41.7148486 44.1230657 44.5262106 45.3149120 47.2189320 48.2022486 49.7895927 51.4314549 53.2840434 53.9316450 54.6877059 55.5798537 56.6690528 58.4681967 59.0579800 59.8521703 61.8890679 63.4850464 65.4178114 65.6322070 67.2977000 68.0227418 68.8783750 69.1915884 69.5742290 71.0956465 71.9273445 73.0914231 73.2099133 73.8143558 75.1780372 75.4826437 76.4069404 77.0635591 77.3318966 79.3966785 79.6621346 81.6087973 82.1959434 82.4531582 84.0353680 86.2761404 87.8598123 88.4652911 89.1801471 90.1033374 91.4541353 91.6333101 92.3939075 93.2111305 93.7919053 95.5421456 95.7790829 97.3392566 98.5134822 99.0399633 99.6051366 99.7931543 101.6198995 101.8736619 102.5858542 103.0092611 103.9167374 Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units): 0.0034323 0.0034326 0.0034330 0.0034339 0.0034343 0.0034345 66.6450998 93.7761521 105.8744067 107.5143531 150.8096479 180.3850447 195.1346302 238.8610628 243.4652164 244.6765877 267.9818612 285.1617381 325.9660538 341.8045492 346.2035197 361.3348904 387.8266668 403.0942173 414.7680280 431.0026711 465.0525987 484.9044671 509.7490608 514.0429536 529.4348059 542.3698608 555.7413334 578.6302958 586.4269793 596.2805357 609.1736575 617.5399065 646.3502808 663.7172695 678.9918460 679.7672801 686.5249897 701.3593903 721.3202428 724.6080399 730.9974311 746.1967624 753.9263621 766.2395542 778.7708462 792.6726373 797.4750669 803.0454634 809.5692054 817.4632870 830.3384138 834.5158211 840.1082156 854.2839585 865.2288681 878.3008143 879.7388766 890.8311429 895.6170378 901.2322545 903.2790355 905.7732305 915.6231915 920.9632352 928.3857998 929.1380089 932.9657425 941.5443285 943.4498755 949.2086448 953.2785294 954.9367588 967.6013097 969.2175066 980.9881674 984.5107723 986.0499782 995.4657757 1008.6503292 1017.8655500 1021.3667974 1025.4851422 1030.7793723 1038.4771716 1039.4939544 1043.7991709 1048.4052036 1051.6663048 1061.4334631 1062.7487860 1071.3695349 1077.8122508 1080.6884643 1083.7675616 1084.7899557 1094.6736414 1096.0395833 1099.8640824 1102.1315028 1106.9755581 Diagstd> Normal end. Rtb_to_modes> Entering in. Rtb_to_modes> Number of atoms in temporary block-file = 504 Rtb_to_modes> Number of blocs = 90 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: 9.9902E-10 Rdmodfacs> Eigenvector number: 2 Rdmodfacs> Corresponding eigenvalue: 9.9923E-10 Rdmodfacs> Eigenvector number: 3 Rdmodfacs> Corresponding eigenvalue: 9.9944E-10 Rdmodfacs> Eigenvector number: 4 Rdmodfacs> Corresponding eigenvalue: 9.9994E-10 Rdmodfacs> Eigenvector number: 5 Rdmodfacs> Corresponding eigenvalue: 1.0002E-09 Rdmodfacs> Eigenvector number: 6 Rdmodfacs> Corresponding eigenvalue: 1.0003E-09 Rdmodfacs> Eigenvector number: 7 Rdmodfacs> Corresponding eigenvalue: 0.3767 Rdmodfacs> Eigenvector number: 8 Rdmodfacs> Corresponding eigenvalue: 0.7458 Rdmodfacs> Eigenvector number: 9 Rdmodfacs> Corresponding eigenvalue: 0.9506 Rdmodfacs> Eigenvector number: 10 Rdmodfacs> Corresponding eigenvalue: 0.9803 Rdmodfacs> Eigenvector number: 11 Rdmodfacs> Corresponding eigenvalue: 1.929 Rdmodfacs> Eigenvector number: 12 Rdmodfacs> Corresponding eigenvalue: 2.759 Rdmodfacs> Eigenvector number: 13 Rdmodfacs> Corresponding eigenvalue: 3.229 Rdmodfacs> Eigenvector number: 14 Rdmodfacs> Corresponding eigenvalue: 4.838 Rdmodfacs> Eigenvector number: 15 Rdmodfacs> Corresponding eigenvalue: 5.027 Rdmodfacs> Eigenvector number: 16 Rdmodfacs> Corresponding eigenvalue: 5.077 Rdmodfacs> Eigenvector number: 17 Rdmodfacs> Corresponding eigenvalue: 6.090 Rdmodfacs> Eigenvector number: 18 Rdmodfacs> Corresponding eigenvalue: 6.896 Rdmodfacs> Eigenvector number: 19 Rdmodfacs> Corresponding eigenvalue: 9.011 Rdmodfacs> Eigenvector number: 20 Rdmodfacs> Corresponding eigenvalue: 9.908 Rdmodfacs> Eigenvector number: 21 Rdmodfacs> Corresponding eigenvalue: 10.16 Rdmodfacs> Eigenvector number: 22 Rdmodfacs> Corresponding eigenvalue: 11.07 Rdmodfacs> Eigenvector number: 23 Rdmodfacs> Corresponding eigenvalue: 12.76 Rdmodfacs> Eigenvector number: 24 Rdmodfacs> Corresponding eigenvalue: 13.78 Rdmodfacs> Eigenvector number: 25 Rdmodfacs> Corresponding eigenvalue: 14.59 Rdmodfacs> Eigenvector number: 26 Rdmodfacs> Corresponding eigenvalue: 15.75 Rdmodfacs> Eigenvector number: 27 Rdmodfacs> Corresponding eigenvalue: 18.34 Rdmodfacs> Eigenvector number: 28 Rdmodfacs> Corresponding eigenvalue: 19.94 Rdmodfacs> Eigenvector number: 29 Rdmodfacs> Corresponding eigenvalue: 22.04 Rdmodfacs> Eigenvector number: 30 Rdmodfacs> Corresponding eigenvalue: 22.41 Rdmodfacs> Eigenvector number: 31 Rdmodfacs> Corresponding eigenvalue: 23.77 Rdmodfacs> Eigenvector number: 32 Rdmodfacs> Corresponding eigenvalue: 24.95 Rdmodfacs> Eigenvector number: 33 Rdmodfacs> Corresponding eigenvalue: 26.19 Rdmodfacs> Eigenvector number: 34 Rdmodfacs> Corresponding eigenvalue: 28.39 Rdmodfacs> Eigenvector number: 35 Rdmodfacs> Corresponding eigenvalue: 29.16 Rdmodfacs> Eigenvector number: 36 Rdmodfacs> Corresponding eigenvalue: 30.15 Rdmodfacs> Eigenvector number: 37 Rdmodfacs> Corresponding eigenvalue: 31.47 Rdmodfacs> Eigenvector number: 38 Rdmodfacs> Corresponding eigenvalue: 32.34 Rdmodfacs> Eigenvector number: 39 Rdmodfacs> Corresponding eigenvalue: 35.43 Rdmodfacs> Eigenvector number: 40 Rdmodfacs> Corresponding eigenvalue: 37.36 Rdmodfacs> Eigenvector number: 41 Rdmodfacs> Corresponding eigenvalue: 39.10 Rdmodfacs> Eigenvector number: 42 Rdmodfacs> Corresponding eigenvalue: 39.19 Rdmodfacs> Eigenvector number: 43 Rdmodfacs> Corresponding eigenvalue: 39.97 Rdmodfacs> Eigenvector number: 44 Rdmodfacs> Corresponding eigenvalue: 41.71 Rdmodfacs> Eigenvector number: 45 Rdmodfacs> Corresponding eigenvalue: 44.12 Rdmodfacs> Eigenvector number: 46 Rdmodfacs> Corresponding eigenvalue: 44.53 Rdmodfacs> Eigenvector number: 47 Rdmodfacs> Corresponding eigenvalue: 45.31 Rdmodfacs> Eigenvector number: 48 Rdmodfacs> Corresponding eigenvalue: 47.22 Rdmodfacs> Eigenvector number: 49 Rdmodfacs> Corresponding eigenvalue: 48.20 Rdmodfacs> Eigenvector number: 50 Rdmodfacs> Corresponding eigenvalue: 49.79 Rdmodfacs> Eigenvector number: 51 Rdmodfacs> Corresponding eigenvalue: 51.43 Rdmodfacs> Eigenvector number: 52 Rdmodfacs> Corresponding eigenvalue: 53.28 Rdmodfacs> Eigenvector number: 53 Rdmodfacs> Corresponding eigenvalue: 53.93 Rdmodfacs> Eigenvector number: 54 Rdmodfacs> Corresponding eigenvalue: 54.69 Rdmodfacs> Eigenvector number: 55 Rdmodfacs> Corresponding eigenvalue: 55.58 Rdmodfacs> Eigenvector number: 56 Rdmodfacs> Corresponding eigenvalue: 56.67 Rdmodfacs> Eigenvector number: 57 Rdmodfacs> Corresponding eigenvalue: 58.47 Rdmodfacs> Eigenvector number: 58 Rdmodfacs> Corresponding eigenvalue: 59.06 Rdmodfacs> Eigenvector number: 59 Rdmodfacs> Corresponding eigenvalue: 59.85 Rdmodfacs> Eigenvector number: 60 Rdmodfacs> Corresponding eigenvalue: 61.89 Rdmodfacs> Eigenvector number: 61 Rdmodfacs> Corresponding eigenvalue: 63.49 Rdmodfacs> Eigenvector number: 62 Rdmodfacs> Corresponding eigenvalue: 65.42 Rdmodfacs> Eigenvector number: 63 Rdmodfacs> Corresponding eigenvalue: 65.63 Rdmodfacs> Eigenvector number: 64 Rdmodfacs> Corresponding eigenvalue: 67.30 Rdmodfacs> Eigenvector number: 65 Rdmodfacs> Corresponding eigenvalue: 68.02 Rdmodfacs> Eigenvector number: 66 Rdmodfacs> Corresponding eigenvalue: 68.88 Rdmodfacs> Eigenvector number: 67 Rdmodfacs> Corresponding eigenvalue: 69.19 Rdmodfacs> Eigenvector number: 68 Rdmodfacs> Corresponding eigenvalue: 69.57 Rdmodfacs> Eigenvector number: 69 Rdmodfacs> Corresponding eigenvalue: 71.10 Rdmodfacs> Eigenvector number: 70 Rdmodfacs> Corresponding eigenvalue: 71.93 Rdmodfacs> Eigenvector number: 71 Rdmodfacs> Corresponding eigenvalue: 73.09 Rdmodfacs> Eigenvector number: 72 Rdmodfacs> Corresponding eigenvalue: 73.21 Rdmodfacs> Eigenvector number: 73 Rdmodfacs> Corresponding eigenvalue: 73.81 Rdmodfacs> Eigenvector number: 74 Rdmodfacs> Corresponding eigenvalue: 75.18 Rdmodfacs> Eigenvector number: 75 Rdmodfacs> Corresponding eigenvalue: 75.48 Rdmodfacs> Eigenvector number: 76 Rdmodfacs> Corresponding eigenvalue: 76.41 Rdmodfacs> Eigenvector number: 77 Rdmodfacs> Corresponding eigenvalue: 77.06 Rdmodfacs> Eigenvector number: 78 Rdmodfacs> Corresponding eigenvalue: 77.33 Rdmodfacs> Eigenvector number: 79 Rdmodfacs> Corresponding eigenvalue: 79.40 Rdmodfacs> Eigenvector number: 80 Rdmodfacs> Corresponding eigenvalue: 79.66 Rdmodfacs> Eigenvector number: 81 Rdmodfacs> Corresponding eigenvalue: 81.61 Rdmodfacs> Eigenvector number: 82 Rdmodfacs> Corresponding eigenvalue: 82.20 Rdmodfacs> Eigenvector number: 83 Rdmodfacs> Corresponding eigenvalue: 82.45 Rdmodfacs> Eigenvector number: 84 Rdmodfacs> Corresponding eigenvalue: 84.04 Rdmodfacs> Eigenvector number: 85 Rdmodfacs> Corresponding eigenvalue: 86.28 Rdmodfacs> Eigenvector number: 86 Rdmodfacs> Corresponding eigenvalue: 87.86 Rdmodfacs> Eigenvector number: 87 Rdmodfacs> Corresponding eigenvalue: 88.47 Rdmodfacs> Eigenvector number: 88 Rdmodfacs> Corresponding eigenvalue: 89.18 Rdmodfacs> Eigenvector number: 89 Rdmodfacs> Corresponding eigenvalue: 90.10 Rdmodfacs> Eigenvector number: 90 Rdmodfacs> Corresponding eigenvalue: 91.45 Rdmodfacs> Eigenvector number: 91 Rdmodfacs> Corresponding eigenvalue: 91.63 Rdmodfacs> Eigenvector number: 92 Rdmodfacs> Corresponding eigenvalue: 92.39 Rdmodfacs> Eigenvector number: 93 Rdmodfacs> Corresponding eigenvalue: 93.21 Rdmodfacs> Eigenvector number: 94 Rdmodfacs> Corresponding eigenvalue: 93.79 Rdmodfacs> Eigenvector number: 95 Rdmodfacs> Corresponding eigenvalue: 95.54 Rdmodfacs> Eigenvector number: 96 Rdmodfacs> Corresponding eigenvalue: 95.78 Rdmodfacs> Eigenvector number: 97 Rdmodfacs> Corresponding eigenvalue: 97.34 Rdmodfacs> Eigenvector number: 98 Rdmodfacs> Corresponding eigenvalue: 98.51 Rdmodfacs> Eigenvector number: 99 Rdmodfacs> Corresponding eigenvalue: 99.04 Rdmodfacs> Eigenvector number: 100 Rdmodfacs> Corresponding eigenvalue: 99.61 Rdmodfacs> Eigenvector number: 101 Rdmodfacs> Corresponding eigenvalue: 99.79 Rdmodfacs> Eigenvector number: 102 Rdmodfacs> Corresponding eigenvalue: 101.6 Rdmodfacs> Eigenvector number: 103 Rdmodfacs> Corresponding eigenvalue: 101.9 Rdmodfacs> Eigenvector number: 104 Rdmodfacs> Corresponding eigenvalue: 102.6 Rdmodfacs> Eigenvector number: 105 Rdmodfacs> Corresponding eigenvalue: 103.0 Rdmodfacs> Eigenvector number: 106 Rdmodfacs> Corresponding eigenvalue: 103.9 Rtb_to_modes> 106 vectors, with 540 coordinates in vector file. Norm of eigenvectors in projected coordinates (one expected): 0.99998 1.00000 1.00000 1.00000 1.00002 1.00002 1.00000 0.99998 1.00003 0.99998 1.00002 1.00001 1.00002 1.00002 1.00001 1.00000 0.99998 0.99999 1.00001 0.99999 1.00003 0.99998 0.99999 1.00004 0.99998 1.00001 1.00000 1.00001 0.99997 0.99997 1.00000 0.99998 1.00001 1.00001 0.99997 0.99999 1.00001 1.00006 1.00000 0.99998 0.99998 1.00002 1.00000 1.00003 0.99998 0.99997 1.00001 0.99999 0.99999 0.99999 1.00000 1.00002 0.99997 1.00002 0.99997 1.00002 1.00001 0.99999 1.00000 1.00000 1.00001 0.99996 1.00003 0.99999 0.99999 0.99998 0.99993 1.00002 1.00000 1.00002 1.00003 0.99997 1.00001 1.00000 1.00004 0.99998 1.00001 1.00001 0.99995 1.00000 1.00001 0.99999 1.00000 1.00002 1.00001 1.00000 0.99995 1.00004 1.00001 1.00001 0.99999 1.00000 1.00000 0.99999 1.00002 1.00003 0.99997 1.00001 1.00001 1.00001 1.00002 0.99998 1.00000 0.99999 0.99999 1.00000 Rtb_to_modes> RTB block-file is being read. Rtb_to_modes> 9072 lines found in RTB file. Norm of eigenvectors in cartesian coordinates (one expected): 0.99998 1.00000 1.00000 1.00000 1.00002 1.00002 1.00000 0.99998 1.00003 0.99998 1.00002 1.00001 1.00002 1.00002 1.00001 1.00000 0.99998 0.99999 1.00001 0.99999 1.00003 0.99998 0.99999 1.00004 0.99998 1.00001 1.00000 1.00001 0.99997 0.99997 1.00000 0.99998 1.00001 1.00001 0.99997 0.99999 1.00001 1.00006 1.00000 0.99998 0.99998 1.00002 1.00000 1.00003 0.99998 0.99997 1.00001 0.99999 0.99999 0.99999 1.00000 1.00002 0.99997 1.00002 0.99997 1.00002 1.00001 0.99999 1.00000 1.00000 1.00001 0.99996 1.00003 0.99999 0.99999 0.99998 0.99993 1.00002 1.00000 1.00002 1.00003 0.99997 1.00001 1.00000 1.00004 0.99998 1.00001 1.00001 0.99995 1.00000 1.00001 0.99999 1.00000 1.00002 1.00001 1.00000 0.99995 1.00004 1.00001 1.00001 0.99999 1.00000 1.00000 0.99999 1.00002 1.00003 0.99997 1.00001 1.00001 1.00001 1.00002 0.99998 1.00000 0.99999 0.99999 1.00000 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> 2103290409067522.eigenfacs Openam> file on opening on unit 10: 2103290409067522.eigenfacs Getnam> Corresponding pdb filename ? Getnam> 2103290409067522.atom Openam> file on opening on unit 11: 2103290409067522.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 = 177 First residue number = 1 Last residue number = 1 Number of atoms found = 504 Mean number per residue = 2.8 Rdmodfacs> Old Blzpack file format detected. Rdmodfacs> Numero du vecteur CERFACS en lecture: 1 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9902E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 2 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9923E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 3 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9944E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 4 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9994E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 5 Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 6 Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 7 Rdmodfacs> Valeur propre du vecteur en lecture: 0.3767 Rdmodfacs> Numero du vecteur CERFACS en lecture: 8 Rdmodfacs> Valeur propre du vecteur en lecture: 0.7458 Rdmodfacs> Numero du vecteur CERFACS en lecture: 9 Rdmodfacs> Valeur propre du vecteur en lecture: 0.9506 Rdmodfacs> Numero du vecteur CERFACS en lecture: 10 Rdmodfacs> Valeur propre du vecteur en lecture: 0.9803 Rdmodfacs> Numero du vecteur CERFACS en lecture: 11 Rdmodfacs> Valeur propre du vecteur en lecture: 1.929 Rdmodfacs> Numero du vecteur CERFACS en lecture: 12 Rdmodfacs> Valeur propre du vecteur en lecture: 2.759 Rdmodfacs> Numero du vecteur CERFACS en lecture: 13 Rdmodfacs> Valeur propre du vecteur en lecture: 3.229 Rdmodfacs> Numero du vecteur CERFACS en lecture: 14 Rdmodfacs> Valeur propre du vecteur en lecture: 4.838 Rdmodfacs> Numero du vecteur CERFACS en lecture: 15 Rdmodfacs> Valeur propre du vecteur en lecture: 5.027 Rdmodfacs> Numero du vecteur CERFACS en lecture: 16 Rdmodfacs> Valeur propre du vecteur en lecture: 5.077 Rdmodfacs> Numero du vecteur CERFACS en lecture: 17 Rdmodfacs> Valeur propre du vecteur en lecture: 6.090 Rdmodfacs> Numero du vecteur CERFACS en lecture: 18 Rdmodfacs> Valeur propre du vecteur en lecture: 6.896 Rdmodfacs> Numero du vecteur CERFACS en lecture: 19 Rdmodfacs> Valeur propre du vecteur en lecture: 9.011 Rdmodfacs> Numero du vecteur CERFACS en lecture: 20 Rdmodfacs> Valeur propre du vecteur en lecture: 9.908 Rdmodfacs> Numero du vecteur CERFACS en lecture: 21 Rdmodfacs> Valeur propre du vecteur en lecture: 10.16 Rdmodfacs> Numero du vecteur CERFACS en lecture: 22 Rdmodfacs> Valeur propre du vecteur en lecture: 11.07 Rdmodfacs> Numero du vecteur CERFACS en lecture: 23 Rdmodfacs> Valeur propre du vecteur en lecture: 12.76 Rdmodfacs> Numero du vecteur CERFACS en lecture: 24 Rdmodfacs> Valeur propre du vecteur en lecture: 13.78 Rdmodfacs> Numero du vecteur CERFACS en lecture: 25 Rdmodfacs> Valeur propre du vecteur en lecture: 14.59 Rdmodfacs> Numero du vecteur CERFACS en lecture: 26 Rdmodfacs> Valeur propre du vecteur en lecture: 15.75 Rdmodfacs> Numero du vecteur CERFACS en lecture: 27 Rdmodfacs> Valeur propre du vecteur en lecture: 18.34 Rdmodfacs> Numero du vecteur CERFACS en lecture: 28 Rdmodfacs> Valeur propre du vecteur en lecture: 19.94 Rdmodfacs> Numero du vecteur CERFACS en lecture: 29 Rdmodfacs> Valeur propre du vecteur en lecture: 22.04 Rdmodfacs> Numero du vecteur CERFACS en lecture: 30 Rdmodfacs> Valeur propre du vecteur en lecture: 22.41 Rdmodfacs> Numero du vecteur CERFACS en lecture: 31 Rdmodfacs> Valeur propre du vecteur en lecture: 23.77 Rdmodfacs> Numero du vecteur CERFACS en lecture: 32 Rdmodfacs> Valeur propre du vecteur en lecture: 24.95 Rdmodfacs> Numero du vecteur CERFACS en lecture: 33 Rdmodfacs> Valeur propre du vecteur en lecture: 26.19 Rdmodfacs> Numero du vecteur CERFACS en lecture: 34 Rdmodfacs> Valeur propre du vecteur en lecture: 28.39 Rdmodfacs> Numero du vecteur CERFACS en lecture: 35 Rdmodfacs> Valeur propre du vecteur en lecture: 29.16 Rdmodfacs> Numero du vecteur CERFACS en lecture: 36 Rdmodfacs> Valeur propre du vecteur en lecture: 30.15 Rdmodfacs> Numero du vecteur CERFACS en lecture: 37 Rdmodfacs> Valeur propre du vecteur en lecture: 31.47 Rdmodfacs> Numero du vecteur CERFACS en lecture: 38 Rdmodfacs> Valeur propre du vecteur en lecture: 32.34 Rdmodfacs> Numero du vecteur CERFACS en lecture: 39 Rdmodfacs> Valeur propre du vecteur en lecture: 35.43 Rdmodfacs> Numero du vecteur CERFACS en lecture: 40 Rdmodfacs> Valeur propre du vecteur en lecture: 37.36 Rdmodfacs> Numero du vecteur CERFACS en lecture: 41 Rdmodfacs> Valeur propre du vecteur en lecture: 39.10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 42 Rdmodfacs> Valeur propre du vecteur en lecture: 39.19 Rdmodfacs> Numero du vecteur CERFACS en lecture: 43 Rdmodfacs> Valeur propre du vecteur en lecture: 39.97 Rdmodfacs> Numero du vecteur CERFACS en lecture: 44 Rdmodfacs> Valeur propre du vecteur en lecture: 41.71 Rdmodfacs> Numero du vecteur CERFACS en lecture: 45 Rdmodfacs> Valeur propre du vecteur en lecture: 44.12 Rdmodfacs> Numero du vecteur CERFACS en lecture: 46 Rdmodfacs> Valeur propre du vecteur en lecture: 44.53 Rdmodfacs> Numero du vecteur CERFACS en lecture: 47 Rdmodfacs> Valeur propre du vecteur en lecture: 45.31 Rdmodfacs> Numero du vecteur CERFACS en lecture: 48 Rdmodfacs> Valeur propre du vecteur en lecture: 47.22 Rdmodfacs> Numero du vecteur CERFACS en lecture: 49 Rdmodfacs> Valeur propre du vecteur en lecture: 48.20 Rdmodfacs> Numero du vecteur CERFACS en lecture: 50 Rdmodfacs> Valeur propre du vecteur en lecture: 49.79 Rdmodfacs> Numero du vecteur CERFACS en lecture: 51 Rdmodfacs> Valeur propre du vecteur en lecture: 51.43 Rdmodfacs> Numero du vecteur CERFACS en lecture: 52 Rdmodfacs> Valeur propre du vecteur en lecture: 53.28 Rdmodfacs> Numero du vecteur CERFACS en lecture: 53 Rdmodfacs> Valeur propre du vecteur en lecture: 53.93 Rdmodfacs> Numero du vecteur CERFACS en lecture: 54 Rdmodfacs> Valeur propre du vecteur en lecture: 54.69 Rdmodfacs> Numero du vecteur CERFACS en lecture: 55 Rdmodfacs> Valeur propre du vecteur en lecture: 55.58 Rdmodfacs> Numero du vecteur CERFACS en lecture: 56 Rdmodfacs> Valeur propre du vecteur en lecture: 56.67 Rdmodfacs> Numero du vecteur CERFACS en lecture: 57 Rdmodfacs> Valeur propre du vecteur en lecture: 58.47 Rdmodfacs> Numero du vecteur CERFACS en lecture: 58 Rdmodfacs> Valeur propre du vecteur en lecture: 59.06 Rdmodfacs> Numero du vecteur CERFACS en lecture: 59 Rdmodfacs> Valeur propre du vecteur en lecture: 59.85 Rdmodfacs> Numero du vecteur CERFACS en lecture: 60 Rdmodfacs> Valeur propre du vecteur en lecture: 61.89 Rdmodfacs> Numero du vecteur CERFACS en lecture: 61 Rdmodfacs> Valeur propre du vecteur en lecture: 63.49 Rdmodfacs> Numero du vecteur CERFACS en lecture: 62 Rdmodfacs> Valeur propre du vecteur en lecture: 65.42 Rdmodfacs> Numero du vecteur CERFACS en lecture: 63 Rdmodfacs> Valeur propre du vecteur en lecture: 65.63 Rdmodfacs> Numero du vecteur CERFACS en lecture: 64 Rdmodfacs> Valeur propre du vecteur en lecture: 67.30 Rdmodfacs> Numero du vecteur CERFACS en lecture: 65 Rdmodfacs> Valeur propre du vecteur en lecture: 68.02 Rdmodfacs> Numero du vecteur CERFACS en lecture: 66 Rdmodfacs> Valeur propre du vecteur en lecture: 68.88 Rdmodfacs> Numero du vecteur CERFACS en lecture: 67 Rdmodfacs> Valeur propre du vecteur en lecture: 69.19 Rdmodfacs> Numero du vecteur CERFACS en lecture: 68 Rdmodfacs> Valeur propre du vecteur en lecture: 69.57 Rdmodfacs> Numero du vecteur CERFACS en lecture: 69 Rdmodfacs> Valeur propre du vecteur en lecture: 71.10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 70 Rdmodfacs> Valeur propre du vecteur en lecture: 71.93 Rdmodfacs> Numero du vecteur CERFACS en lecture: 71 Rdmodfacs> Valeur propre du vecteur en lecture: 73.09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 72 Rdmodfacs> Valeur propre du vecteur en lecture: 73.21 Rdmodfacs> Numero du vecteur CERFACS en lecture: 73 Rdmodfacs> Valeur propre du vecteur en lecture: 73.81 Rdmodfacs> Numero du vecteur CERFACS en lecture: 74 Rdmodfacs> Valeur propre du vecteur en lecture: 75.18 Rdmodfacs> Numero du vecteur CERFACS en lecture: 75 Rdmodfacs> Valeur propre du vecteur en lecture: 75.48 Rdmodfacs> Numero du vecteur CERFACS en lecture: 76 Rdmodfacs> Valeur propre du vecteur en lecture: 76.41 Rdmodfacs> Numero du vecteur CERFACS en lecture: 77 Rdmodfacs> Valeur propre du vecteur en lecture: 77.06 Rdmodfacs> Numero du vecteur CERFACS en lecture: 78 Rdmodfacs> Valeur propre du vecteur en lecture: 77.33 Rdmodfacs> Numero du vecteur CERFACS en lecture: 79 Rdmodfacs> Valeur propre du vecteur en lecture: 79.40 Rdmodfacs> Numero du vecteur CERFACS en lecture: 80 Rdmodfacs> Valeur propre du vecteur en lecture: 79.66 Rdmodfacs> Numero du vecteur CERFACS en lecture: 81 Rdmodfacs> Valeur propre du vecteur en lecture: 81.61 Rdmodfacs> Numero du vecteur CERFACS en lecture: 82 Rdmodfacs> Valeur propre du vecteur en lecture: 82.20 Rdmodfacs> Numero du vecteur CERFACS en lecture: 83 Rdmodfacs> Valeur propre du vecteur en lecture: 82.45 Rdmodfacs> Numero du vecteur CERFACS en lecture: 84 Rdmodfacs> Valeur propre du vecteur en lecture: 84.04 Rdmodfacs> Numero du vecteur CERFACS en lecture: 85 Rdmodfacs> Valeur propre du vecteur en lecture: 86.28 Rdmodfacs> Numero du vecteur CERFACS en lecture: 86 Rdmodfacs> Valeur propre du vecteur en lecture: 87.86 Rdmodfacs> Numero du vecteur CERFACS en lecture: 87 Rdmodfacs> Valeur propre du vecteur en lecture: 88.47 Rdmodfacs> Numero du vecteur CERFACS en lecture: 88 Rdmodfacs> Valeur propre du vecteur en lecture: 89.18 Rdmodfacs> Numero du vecteur CERFACS en lecture: 89 Rdmodfacs> Valeur propre du vecteur en lecture: 90.10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 90 Rdmodfacs> Valeur propre du vecteur en lecture: 91.45 Rdmodfacs> Numero du vecteur CERFACS en lecture: 91 Rdmodfacs> Valeur propre du vecteur en lecture: 91.63 Rdmodfacs> Numero du vecteur CERFACS en lecture: 92 Rdmodfacs> Valeur propre du vecteur en lecture: 92.39 Rdmodfacs> Numero du vecteur CERFACS en lecture: 93 Rdmodfacs> Valeur propre du vecteur en lecture: 93.21 Rdmodfacs> Numero du vecteur CERFACS en lecture: 94 Rdmodfacs> Valeur propre du vecteur en lecture: 93.79 Rdmodfacs> Numero du vecteur CERFACS en lecture: 95 Rdmodfacs> Valeur propre du vecteur en lecture: 95.54 Rdmodfacs> Numero du vecteur CERFACS en lecture: 96 Rdmodfacs> Valeur propre du vecteur en lecture: 95.78 Rdmodfacs> Numero du vecteur CERFACS en lecture: 97 Rdmodfacs> Valeur propre du vecteur en lecture: 97.34 Rdmodfacs> Numero du vecteur CERFACS en lecture: 98 Rdmodfacs> Valeur propre du vecteur en lecture: 98.51 Rdmodfacs> Numero du vecteur CERFACS en lecture: 99 Rdmodfacs> Valeur propre du vecteur en lecture: 99.04 Rdmodfacs> Numero du vecteur CERFACS en lecture: 100 Rdmodfacs> Valeur propre du vecteur en lecture: 99.61 Rdmodfacs> Numero du vecteur CERFACS en lecture: 101 Rdmodfacs> Valeur propre du vecteur en lecture: 99.79 Rdmodfacs> Numero du vecteur CERFACS en lecture: 102 Rdmodfacs> Valeur propre du vecteur en lecture: 101.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 103 Rdmodfacs> Valeur propre du vecteur en lecture: 101.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 104 Rdmodfacs> Valeur propre du vecteur en lecture: 102.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 105 Rdmodfacs> Valeur propre du vecteur en lecture: 103.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 106 Rdmodfacs> Valeur propre du vecteur en lecture: 103.9 Bfactors> 106 vectors, 1512 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 : 0.376700 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-Wn> Experimental B-factors are nearly constant ! Bfactors> = 0.224 +/- 0.37 Bfactors> = 0.010 +/- NaN Bfactors> Shiftng-fct= -0.214 Bfactors> Scaling-fct= NaN Bfactors> Predicted, Scaled and Experimental B-factors are saved. Bfactors> Normal end. check_modes Chkmod> Version 1.00, Bordeaux. Getnam> Eigenvector filename ? Getnam> 2103290409067522.eigenfacs Openam> file on opening on unit 10: 2103290409067522.eigenfacs Rdmodfacs> Old Blzpack file format detected. Rdmodfacs> Numero du vecteur CERFACS en lecture: 1 Rdmodfacs> Frequence du vecteur en lecture: 3.4321E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 2 Rdmodfacs> Frequence du vecteur en lecture: 3.4325E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 3 Rdmodfacs> Frequence du vecteur en lecture: 3.4329E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 4 Rdmodfacs> Frequence du vecteur en lecture: 3.4337E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 5 Rdmodfacs> Frequence du vecteur en lecture: 3.4342E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 6 Rdmodfacs> Frequence du vecteur en lecture: 3.4343E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 7 Rdmodfacs> Frequence du vecteur en lecture: 66.65 Rdmodfacs> Numero du vecteur CERFACS en lecture: 8 Rdmodfacs> Frequence du vecteur en lecture: 93.78 Rdmodfacs> Numero du vecteur CERFACS en lecture: 9 Rdmodfacs> Frequence du vecteur en lecture: 105.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 10 Rdmodfacs> Frequence du vecteur en lecture: 107.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 11 Rdmodfacs> Frequence du vecteur en lecture: 150.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 12 Rdmodfacs> Frequence du vecteur en lecture: 180.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 13 Rdmodfacs> Frequence du vecteur en lecture: 195.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 14 Rdmodfacs> Frequence du vecteur en lecture: 238.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 15 Rdmodfacs> Frequence du vecteur en lecture: 243.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 16 Rdmodfacs> Frequence du vecteur en lecture: 244.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 17 Rdmodfacs> Frequence du vecteur en lecture: 268.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 18 Rdmodfacs> Frequence du vecteur en lecture: 285.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 19 Rdmodfacs> Frequence du vecteur en lecture: 326.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 20 Rdmodfacs> Frequence du vecteur en lecture: 341.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 21 Rdmodfacs> Frequence du vecteur en lecture: 346.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 22 Rdmodfacs> Frequence du vecteur en lecture: 361.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 23 Rdmodfacs> Frequence du vecteur en lecture: 387.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 24 Rdmodfacs> Frequence du vecteur en lecture: 403.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 25 Rdmodfacs> Frequence du vecteur en lecture: 414.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 26 Rdmodfacs> Frequence du vecteur en lecture: 430.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 27 Rdmodfacs> Frequence du vecteur en lecture: 465.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 28 Rdmodfacs> Frequence du vecteur en lecture: 484.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 29 Rdmodfacs> Frequence du vecteur en lecture: 509.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 30 Rdmodfacs> Frequence du vecteur en lecture: 514.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 31 Rdmodfacs> Frequence du vecteur en lecture: 529.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 32 Rdmodfacs> Frequence du vecteur en lecture: 542.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 33 Rdmodfacs> Frequence du vecteur en lecture: 555.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 34 Rdmodfacs> Frequence du vecteur en lecture: 578.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 35 Rdmodfacs> Frequence du vecteur en lecture: 586.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 36 Rdmodfacs> Frequence du vecteur en lecture: 596.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 37 Rdmodfacs> Frequence du vecteur en lecture: 609.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 38 Rdmodfacs> Frequence du vecteur en lecture: 617.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 39 Rdmodfacs> Frequence du vecteur en lecture: 646.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 40 Rdmodfacs> Frequence du vecteur en lecture: 663.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 41 Rdmodfacs> Frequence du vecteur en lecture: 679.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 42 Rdmodfacs> Frequence du vecteur en lecture: 679.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 43 Rdmodfacs> Frequence du vecteur en lecture: 686.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 44 Rdmodfacs> Frequence du vecteur en lecture: 701.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 45 Rdmodfacs> Frequence du vecteur en lecture: 721.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 46 Rdmodfacs> Frequence du vecteur en lecture: 724.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 47 Rdmodfacs> Frequence du vecteur en lecture: 730.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 48 Rdmodfacs> Frequence du vecteur en lecture: 746.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 49 Rdmodfacs> Frequence du vecteur en lecture: 753.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 50 Rdmodfacs> Frequence du vecteur en lecture: 766.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 51 Rdmodfacs> Frequence du vecteur en lecture: 778.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 52 Rdmodfacs> Frequence du vecteur en lecture: 792.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 53 Rdmodfacs> Frequence du vecteur en lecture: 797.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 54 Rdmodfacs> Frequence du vecteur en lecture: 803.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 55 Rdmodfacs> Frequence du vecteur en lecture: 809.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 56 Rdmodfacs> Frequence du vecteur en lecture: 817.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 57 Rdmodfacs> Frequence du vecteur en lecture: 830.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 58 Rdmodfacs> Frequence du vecteur en lecture: 834.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 59 Rdmodfacs> Frequence du vecteur en lecture: 840.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 60 Rdmodfacs> Frequence du vecteur en lecture: 854.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 61 Rdmodfacs> Frequence du vecteur en lecture: 865.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 62 Rdmodfacs> Frequence du vecteur en lecture: 878.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 63 Rdmodfacs> Frequence du vecteur en lecture: 879.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 64 Rdmodfacs> Frequence du vecteur en lecture: 890.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 65 Rdmodfacs> Frequence du vecteur en lecture: 895.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 66 Rdmodfacs> Frequence du vecteur en lecture: 901.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 67 Rdmodfacs> Frequence du vecteur en lecture: 903.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 68 Rdmodfacs> Frequence du vecteur en lecture: 905.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 69 Rdmodfacs> Frequence du vecteur en lecture: 915.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 70 Rdmodfacs> Frequence du vecteur en lecture: 920.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 71 Rdmodfacs> Frequence du vecteur en lecture: 928.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 72 Rdmodfacs> Frequence du vecteur en lecture: 929.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 73 Rdmodfacs> Frequence du vecteur en lecture: 932.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 74 Rdmodfacs> Frequence du vecteur en lecture: 941.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 75 Rdmodfacs> Frequence du vecteur en lecture: 943.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 76 Rdmodfacs> Frequence du vecteur en lecture: 949.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 77 Rdmodfacs> Frequence du vecteur en lecture: 953.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 78 Rdmodfacs> Frequence du vecteur en lecture: 954.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 79 Rdmodfacs> Frequence du vecteur en lecture: 967.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 80 Rdmodfacs> Frequence du vecteur en lecture: 969.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 81 Rdmodfacs> Frequence du vecteur en lecture: 981.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 82 Rdmodfacs> Frequence du vecteur en lecture: 984.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 83 Rdmodfacs> Frequence du vecteur en lecture: 986.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 84 Rdmodfacs> Frequence du vecteur en lecture: 995.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 85 Rdmodfacs> Frequence du vecteur en lecture: 1009. Rdmodfacs> Numero du vecteur CERFACS en lecture: 86 Rdmodfacs> Frequence du vecteur en lecture: 1018. Rdmodfacs> Numero du vecteur CERFACS en lecture: 87 Rdmodfacs> Frequence du vecteur en lecture: 1021. Rdmodfacs> Numero du vecteur CERFACS en lecture: 88 Rdmodfacs> Frequence du vecteur en lecture: 1025. Rdmodfacs> Numero du vecteur CERFACS en lecture: 89 Rdmodfacs> Frequence du vecteur en lecture: 1031. Rdmodfacs> Numero du vecteur CERFACS en lecture: 90 Rdmodfacs> Frequence du vecteur en lecture: 1038. Rdmodfacs> Numero du vecteur CERFACS en lecture: 91 Rdmodfacs> Frequence du vecteur en lecture: 1039. Rdmodfacs> Numero du vecteur CERFACS en lecture: 92 Rdmodfacs> Frequence du vecteur en lecture: 1044. Rdmodfacs> Numero du vecteur CERFACS en lecture: 93 Rdmodfacs> Frequence du vecteur en lecture: 1048. Rdmodfacs> Numero du vecteur CERFACS en lecture: 94 Rdmodfacs> Frequence du vecteur en lecture: 1052. Rdmodfacs> Numero du vecteur CERFACS en lecture: 95 Rdmodfacs> Frequence du vecteur en lecture: 1061. Rdmodfacs> Numero du vecteur CERFACS en lecture: 96 Rdmodfacs> Frequence du vecteur en lecture: 1063. Rdmodfacs> Numero du vecteur CERFACS en lecture: 97 Rdmodfacs> Frequence du vecteur en lecture: 1071. Rdmodfacs> Numero du vecteur CERFACS en lecture: 98 Rdmodfacs> Frequence du vecteur en lecture: 1078. Rdmodfacs> Numero du vecteur CERFACS en lecture: 99 Rdmodfacs> Frequence du vecteur en lecture: 1081. Rdmodfacs> Numero du vecteur CERFACS en lecture: 100 Rdmodfacs> Frequence du vecteur en lecture: 1084. Rdmodfacs> Numero du vecteur CERFACS en lecture: 101 Rdmodfacs> Frequence du vecteur en lecture: 1085. Rdmodfacs> Numero du vecteur CERFACS en lecture: 102 Rdmodfacs> Frequence du vecteur en lecture: 1095. Rdmodfacs> Numero du vecteur CERFACS en lecture: 103 Rdmodfacs> Frequence du vecteur en lecture: 1096. Rdmodfacs> Numero du vecteur CERFACS en lecture: 104 Rdmodfacs> Frequence du vecteur en lecture: 1100. Rdmodfacs> Numero du vecteur CERFACS en lecture: 105 Rdmodfacs> Frequence du vecteur en lecture: 1102. Rdmodfacs> Numero du vecteur CERFACS en lecture: 106 Rdmodfacs> Frequence du vecteur en lecture: 1107. Chkmod> 106 vectors, 1512 coordinates in file. Chkmod> That is: 504 cartesian points. Openam> file on opening on unit 11: Chkmod.res Chkmod> Collectivity=f(frequency) to be written in this file. %Chkmod-Wn> Norm of vector 8 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 14 is: 1.0001 (instead of 1.0000). %Chkmod-Wn> Norm of vector 29 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 54 is: 1.0001 (instead of 1.0000). %Chkmod-Wn> Norm of vector 57 is: 1.0001 (instead of 1.0000). %Chkmod-Wn> Norm of vector 62 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 67 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 75 is: 1.0001 (instead of 1.0000). %Chkmod-Wn> Norm of vector 79 is: 0.9999 (instead of 1.0000). Chkmod> Normal end. 0.0034 0.6474 0.0034 0.7131 0.0034 0.8937 0.0034 0.9303 0.0034 0.5727 0.0034 0.8791 66.6461 0.3034 93.7752 0.2543 105.8706 0.3245 107.5118 0.5012 150.8144 0.3038 180.3651 0.3899 195.1240 0.4486 238.8414 0.2645 243.4619 0.5799 244.6697 0.0791 267.9694 0.5243 285.1512 0.3367 325.9591 0.4286 341.7981 0.1695 346.1174 0.1350 361.2854 0.0769 387.8841 0.1181 403.0893 0.1723 414.7671 0.1573 430.9401 0.5313 465.0250 0.3646 484.8855 0.4140 509.7796 0.2365 514.0408 0.1311 529.4089 0.6111 542.3903 0.2707 555.7051 0.3550 578.5746 0.3784 586.3682 0.2209 596.2389 0.3013 609.1511 0.4053 617.5138 0.1900 646.3418 0.4047 663.7126 0.2545 678.9926 0.1693 679.7736 0.3502 686.5050 0.3517 701.2885 0.2876 721.2642 0.0751 724.6078 0.0474 730.9264 0.1405 746.1732 0.1836 753.8764 0.3208 766.2098 0.3811 778.7264 0.0877 792.6085 0.2232 797.4287 0.1891 803.0278 0.0136 809.5355 0.0972 817.4350 0.2295 830.3156 0.0106 834.4943 0.4291 840.0569 0.3395 854.2537 0.2122 865.2255 0.3844 878.2778 0.1744 879.6863 0.2767 890.8081 0.2799 895.5605 0.3184 901.2042 0.2505 903.2299 0.2071 905.7068 0.1963 915.6119 0.2129 920.9407 0.1368 928.3369 0.1360 929.0987 0.0514 932.8982 0.0899 941.5162 0.2686 943.3929 0.0310 949.1869 0.1787 953.2156 0.2955 954.8841 0.3633 967.5800 0.3593 969.1629 0.2624 980.9533 0.2776 984.4928 0.4065 985.9888 0.1690 995.4505 0.3351 1008.6296 0.1368 1017.8229 0.3420 1021.3501 0.0941 1025.4403 0.1598 1030.7160 0.2951 1038.4091 0.1944 1039.4306 0.1148 1043.7323 0.2936 1048.3538 0.2930 1051.6105 0.3261 1061.3760 0.3851 1062.7083 0.3295 1071.3276 0.1104 1077.7469 0.1869 1080.6423 0.1353 1083.7475 0.2382 1084.7262 0.3339 1094.5195 0.1036 1096.1342 0.1882 1099.8927 0.1216 1102.0346 0.1181 1106.8389 0.1343 getting mode 7 running: ../../bin/get_modes.sh 2103290409067522 7 -50 50 20 on 0 normal mode computation generate a series of perturbations for mode 7 calculating perturbed structure for DQ=-50 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=50 2103290409067522.eigenfacs 2103290409067522.atom making animated gifs 6 models are in 2103290409067522.7.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.7.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.7.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 8 running: ../../bin/get_modes.sh 2103290409067522 8 -50 50 20 on 0 normal mode computation generate a series of perturbations for mode 8 calculating perturbed structure for DQ=-50 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=50 2103290409067522.eigenfacs 2103290409067522.atom making animated gifs 6 models are in 2103290409067522.8.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.8.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.8.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 9 running: ../../bin/get_modes.sh 2103290409067522 9 -50 50 20 on 0 normal mode computation generate a series of perturbations for mode 9 calculating perturbed structure for DQ=-50 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=50 2103290409067522.eigenfacs 2103290409067522.atom making animated gifs 6 models are in 2103290409067522.9.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.9.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.9.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 10 running: ../../bin/get_modes.sh 2103290409067522 10 -50 50 20 on 0 normal mode computation generate a series of perturbations for mode 10 calculating perturbed structure for DQ=-50 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=50 2103290409067522.eigenfacs 2103290409067522.atom making animated gifs 6 models are in 2103290409067522.10.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.10.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.10.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 11 running: ../../bin/get_modes.sh 2103290409067522 11 -50 50 20 on 0 normal mode computation generate a series of perturbations for mode 11 calculating perturbed structure for DQ=-50 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=-10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=10 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=30 2103290409067522.eigenfacs 2103290409067522.atom calculating perturbed structure for DQ=50 2103290409067522.eigenfacs 2103290409067522.atom making animated gifs 6 models are in 2103290409067522.11.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.11.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 6 models are in 2103290409067522.11.pdb, 0 models will be skipped MODEL 1 will be plotted MODEL 2 will be plotted MODEL 3 will be plotted MODEL 4 will be plotted MODEL 5 will be plotted MODEL 6 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 2103290409067522.10.pdb 2103290409067522.11.pdb 2103290409067522.7.pdb 2103290409067522.8.pdb 2103290409067522.9.pdb STDERR: real 0m2.124s user 0m2.104s sys 0m0.016s pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw 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Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file




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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: October 18th, 2018.