*** BCAM_refined_pka ***
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 = 2401061631084128898.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 2401061631084128898.atom to be opened.
Openam> File opened: 2401061631084128898.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 = 628
First residue number = 1
Last residue number = 628
Number of atoms found = 9360
Mean number per residue = 14.9
Pdbmat> Coordinate statistics:
= -3.402666 +/- 51.876611 From: -126.070000 To: 69.847000
= 36.744267 +/- 29.283456 From: -15.632000 To: 97.905000
= 21.550238 +/- 62.572601 From: -105.817000 To: 220.814000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSE ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSE ' is not a well known amino-acid.
%Pdbmat-W> ........
%Pdbmat-W> 19 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 1.4310 % Filled.
Pdbmat> 5641935 non-zero elements.
Pdbmat> 620745 atom-atom interactions.
Pdbmat> Number per atom= 132.64 +/- 51.98
Maximum number = 245
Minimum number = 18
Pdbmat> Matrix trace = 1.241490E+07
Pdbmat> Larger element = 856.316
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
628 non-zero elements, NRBL set to 4
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 = 2401061631084128898.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 4
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 2401061631084128898.atom to be opened.
Openam> file on opening on unit 11:
2401061631084128898.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 9360 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 4 residue(s) per block.
Blocpdb> 628 residues.
Blocpdb> 62 atoms in block 1
Block first atom: 1
Blocpdb> 46 atoms in block 2
Block first atom: 63
Blocpdb> 58 atoms in block 3
Block first atom: 109
Blocpdb> 67 atoms in block 4
Block first atom: 167
Blocpdb> 67 atoms in block 5
Block first atom: 234
Blocpdb> 64 atoms in block 6
Block first atom: 301
Blocpdb> 53 atoms in block 7
Block first atom: 365
Blocpdb> 52 atoms in block 8
Block first atom: 418
Blocpdb> 70 atoms in block 9
Block first atom: 470
Blocpdb> 63 atoms in block 10
Block first atom: 540
Blocpdb> 64 atoms in block 11
Block first atom: 603
Blocpdb> 64 atoms in block 12
Block first atom: 667
Blocpdb> 66 atoms in block 13
Block first atom: 731
Blocpdb> 52 atoms in block 14
Block first atom: 797
Blocpdb> 50 atoms in block 15
Block first atom: 849
Blocpdb> 74 atoms in block 16
Block first atom: 899
Blocpdb> 78 atoms in block 17
Block first atom: 973
Blocpdb> 61 atoms in block 18
Block first atom: 1051
Blocpdb> 55 atoms in block 19
Block first atom: 1112
Blocpdb> 64 atoms in block 20
Block first atom: 1167
Blocpdb> 59 atoms in block 21
Block first atom: 1231
Blocpdb> 52 atoms in block 22
Block first atom: 1290
Blocpdb> 64 atoms in block 23
Block first atom: 1342
Blocpdb> 67 atoms in block 24
Block first atom: 1406
Blocpdb> 56 atoms in block 25
Block first atom: 1473
Blocpdb> 71 atoms in block 26
Block first atom: 1529
Blocpdb> 47 atoms in block 27
Block first atom: 1600
Blocpdb> 78 atoms in block 28
Block first atom: 1647
Blocpdb> 52 atoms in block 29
Block first atom: 1725
Blocpdb> 50 atoms in block 30
Block first atom: 1777
Blocpdb> 73 atoms in block 31
Block first atom: 1827
Blocpdb> 66 atoms in block 32
Block first atom: 1900
Blocpdb> 37 atoms in block 33
Block first atom: 1966
Blocpdb> 46 atoms in block 34
Block first atom: 2003
Blocpdb> 58 atoms in block 35
Block first atom: 2049
Blocpdb> 69 atoms in block 36
Block first atom: 2107
Blocpdb> 61 atoms in block 37
Block first atom: 2176
Blocpdb> 55 atoms in block 38
Block first atom: 2237
Blocpdb> 61 atoms in block 39
Block first atom: 2292
Blocpdb> 51 atoms in block 40
Block first atom: 2353
Blocpdb> 60 atoms in block 41
Block first atom: 2404
Blocpdb> 53 atoms in block 42
Block first atom: 2464
Blocpdb> 53 atoms in block 43
Block first atom: 2517
Blocpdb> 63 atoms in block 44
Block first atom: 2570
Blocpdb> 45 atoms in block 45
Block first atom: 2633
Blocpdb> 69 atoms in block 46
Block first atom: 2678
Blocpdb> 83 atoms in block 47
Block first atom: 2747
Blocpdb> 67 atoms in block 48
Block first atom: 2830
Blocpdb> 61 atoms in block 49
Block first atom: 2897
Blocpdb> 60 atoms in block 50
Block first atom: 2958
Blocpdb> 60 atoms in block 51
Block first atom: 3018
Blocpdb> 63 atoms in block 52
Block first atom: 3078
Blocpdb> 65 atoms in block 53
Block first atom: 3141
Blocpdb> 56 atoms in block 54
Block first atom: 3206
Blocpdb> 55 atoms in block 55
Block first atom: 3262
Blocpdb> 73 atoms in block 56
Block first atom: 3317
Blocpdb> 89 atoms in block 57
Block first atom: 3390
Blocpdb> 60 atoms in block 58
Block first atom: 3479
Blocpdb> 58 atoms in block 59
Block first atom: 3539
Blocpdb> 47 atoms in block 60
Block first atom: 3597
Blocpdb> 65 atoms in block 61
Block first atom: 3644
Blocpdb> 63 atoms in block 62
Block first atom: 3709
Blocpdb> 62 atoms in block 63
Block first atom: 3772
Blocpdb> 59 atoms in block 64
Block first atom: 3834
Blocpdb> 69 atoms in block 65
Block first atom: 3893
Blocpdb> 66 atoms in block 66
Block first atom: 3962
Blocpdb> 65 atoms in block 67
Block first atom: 4028
Blocpdb> 67 atoms in block 68
Block first atom: 4093
Blocpdb> 50 atoms in block 69
Block first atom: 4160
Blocpdb> 55 atoms in block 70
Block first atom: 4210
Blocpdb> 62 atoms in block 71
Block first atom: 4265
Blocpdb> 59 atoms in block 72
Block first atom: 4327
Blocpdb> 72 atoms in block 73
Block first atom: 4386
Blocpdb> 37 atoms in block 74
Block first atom: 4458
Blocpdb> 54 atoms in block 75
Block first atom: 4495
Blocpdb> 74 atoms in block 76
Block first atom: 4549
Blocpdb> 72 atoms in block 77
Block first atom: 4623
Blocpdb> 62 atoms in block 78
Block first atom: 4695
Blocpdb> 65 atoms in block 79
Block first atom: 4757
Blocpdb> 55 atoms in block 80
Block first atom: 4822
Blocpdb> 66 atoms in block 81
Block first atom: 4877
Blocpdb> 52 atoms in block 82
Block first atom: 4943
Blocpdb> 59 atoms in block 83
Block first atom: 4995
Blocpdb> 49 atoms in block 84
Block first atom: 5054
Blocpdb> 66 atoms in block 85
Block first atom: 5103
Blocpdb> 55 atoms in block 86
Block first atom: 5169
Blocpdb> 50 atoms in block 87
Block first atom: 5224
Blocpdb> 69 atoms in block 88
Block first atom: 5274
Blocpdb> 67 atoms in block 89
Block first atom: 5343
Blocpdb> 71 atoms in block 90
Block first atom: 5410
Blocpdb> 64 atoms in block 91
Block first atom: 5481
Blocpdb> 60 atoms in block 92
Block first atom: 5545
Blocpdb> 64 atoms in block 93
Block first atom: 5605
Blocpdb> 63 atoms in block 94
Block first atom: 5669
Blocpdb> 46 atoms in block 95
Block first atom: 5732
Blocpdb> 56 atoms in block 96
Block first atom: 5778
Blocpdb> 51 atoms in block 97
Block first atom: 5834
Blocpdb> 61 atoms in block 98
Block first atom: 5885
Blocpdb> 77 atoms in block 99
Block first atom: 5946
Blocpdb> 59 atoms in block 100
Block first atom: 6023
Blocpdb> 54 atoms in block 101
Block first atom: 6082
Blocpdb> 50 atoms in block 102
Block first atom: 6136
Blocpdb> 60 atoms in block 103
Block first atom: 6186
Blocpdb> 64 atoms in block 104
Block first atom: 6246
Blocpdb> 44 atoms in block 105
Block first atom: 6310
Blocpdb> 62 atoms in block 106
Block first atom: 6354
Blocpdb> 55 atoms in block 107
Block first atom: 6416
Blocpdb> 58 atoms in block 108
Block first atom: 6471
Blocpdb> 70 atoms in block 109
Block first atom: 6529
Blocpdb> 65 atoms in block 110
Block first atom: 6599
Blocpdb> 68 atoms in block 111
Block first atom: 6664
Blocpdb> 49 atoms in block 112
Block first atom: 6732
Blocpdb> 70 atoms in block 113
Block first atom: 6781
Blocpdb> 59 atoms in block 114
Block first atom: 6851
Blocpdb> 58 atoms in block 115
Block first atom: 6910
Blocpdb> 66 atoms in block 116
Block first atom: 6968
Blocpdb> 49 atoms in block 117
Block first atom: 7034
Blocpdb> 68 atoms in block 118
Block first atom: 7083
Blocpdb> 55 atoms in block 119
Block first atom: 7151
Blocpdb> 50 atoms in block 120
Block first atom: 7206
Blocpdb> 66 atoms in block 121
Block first atom: 7256
Blocpdb> 71 atoms in block 122
Block first atom: 7322
Blocpdb> 39 atoms in block 123
Block first atom: 7393
Blocpdb> 58 atoms in block 124
Block first atom: 7432
Blocpdb> 62 atoms in block 125
Block first atom: 7490
Blocpdb> 58 atoms in block 126
Block first atom: 7552
Blocpdb> 55 atoms in block 127
Block first atom: 7610
Blocpdb> 71 atoms in block 128
Block first atom: 7665
Blocpdb> 51 atoms in block 129
Block first atom: 7736
Blocpdb> 62 atoms in block 130
Block first atom: 7787
Blocpdb> 47 atoms in block 131
Block first atom: 7849
Blocpdb> 56 atoms in block 132
Block first atom: 7896
Blocpdb> 67 atoms in block 133
Block first atom: 7952
Blocpdb> 71 atoms in block 134
Block first atom: 8019
Blocpdb> 57 atoms in block 135
Block first atom: 8090
Blocpdb> 56 atoms in block 136
Block first atom: 8147
Blocpdb> 45 atoms in block 137
Block first atom: 8203
Blocpdb> 59 atoms in block 138
Block first atom: 8248
Blocpdb> 52 atoms in block 139
Block first atom: 8307
Blocpdb> 53 atoms in block 140
Block first atom: 8359
Blocpdb> 73 atoms in block 141
Block first atom: 8412
Blocpdb> 62 atoms in block 142
Block first atom: 8485
Blocpdb> 72 atoms in block 143
Block first atom: 8547
Blocpdb> 60 atoms in block 144
Block first atom: 8619
Blocpdb> 60 atoms in block 145
Block first atom: 8679
Blocpdb> 80 atoms in block 146
Block first atom: 8739
Blocpdb> 53 atoms in block 147
Block first atom: 8819
Blocpdb> 50 atoms in block 148
Block first atom: 8872
Blocpdb> 51 atoms in block 149
Block first atom: 8922
Blocpdb> 46 atoms in block 150
Block first atom: 8973
Blocpdb> 61 atoms in block 151
Block first atom: 9019
Blocpdb> 57 atoms in block 152
Block first atom: 9080
Blocpdb> 50 atoms in block 153
Block first atom: 9137
Blocpdb> 35 atoms in block 154
Block first atom: 9187
Blocpdb> 48 atoms in block 155
Block first atom: 9222
Blocpdb> 45 atoms in block 156
Block first atom: 9270
Blocpdb> 46 atoms in block 157
Block first atom: 9314
Blocpdb> 157 blocks.
Blocpdb> At most, 89 atoms in each of them.
Blocpdb> At least, 35 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> 5642092 matrix lines read.
Prepmat> Matrix order = 28080
Prepmat> Matrix trace = 12414900.0000
Prepmat> Last element read: 28080 28080 37.5476
Prepmat> 12404 lines saved.
Prepmat> 11280 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: 9360
RTB> Total mass = 9360.0000
RTB> Number of atoms found in matrix: 9360
RTB> Number of blocks = 157
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 286974.3942
RTB> 38073 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 = 942
Diagstd> Nb of non-zero elements: 38073
Diagstd> Projected matrix trace = 286974.3942
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 942 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 286974.3942
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 0.0001871 0.0002452 0.0008483 0.0011737
0.0020718 0.0030541 0.0039249 0.0051323 0.0100847
0.0127705 0.0217744 0.0297245 0.0372676 0.0527655
0.0622362 0.0802707 0.0929622 0.1044278 0.1282230
0.1641921 0.1964161 0.2218274 0.2367902 0.2765454
0.2937463 0.3299592 0.4105821 0.5339343 0.5559158
0.6340571 0.6867373 0.8168696 0.9002666 0.9813546
1.1113309 1.1781567 1.3564304 1.3910247 1.5843447
1.6602916 1.6886765 1.7991973 1.8567950 2.0776820
2.2433063 2.3955437 2.7285527 2.7745698 3.0962836
3.3004169 3.3990368 3.5437953 4.3265915 4.5022011
5.0217846 5.2237160 5.3551571 5.5529771 6.2484480
6.3938961 6.7259874 7.0961246 7.1975756 7.7675334
8.3945895 8.5432959 8.8814422 9.0527523 9.4297043
9.6733900 10.6526039 10.8949883 11.3407835 11.6058276
12.6869630 12.8675107 13.5241265 14.2459791 14.4943948
14.8295256 15.2714525 15.4500252 16.3117300 16.7963814
17.3717792 17.6415966 18.6846782 18.9013818 19.1560324
19.6524315 19.8545365 20.2872108 20.9287113 21.3160900
21.4176413 21.9922712 22.7642370 23.0003292 23.7573748
24.8907108
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034334 0.0034338 0.0034341 0.0034345 0.0034348
0.0034348 1.4852711 1.7004470 3.1627785 3.7203361
4.9427720 6.0012228 6.8031124 7.7795167 10.9050530
12.2715605 16.0238896 18.7220276 20.9633531 24.9442422
27.0904810 30.7661904 33.1091769 35.0916093 38.8846534
44.0019027 48.1264537 51.1449581 52.8417384 57.1055697
58.8547406 62.3771288 69.5817421 79.3485872 80.9654591
86.4688082 89.9892421 98.1457843 103.0340713 107.5742346
114.4766680 117.8682452 126.4719003 128.0745103 136.6847669
139.9224714 141.1134805 145.6581118 147.9712210 156.5253975
162.6445681 168.0727591 179.3748101 180.8810668 191.0801807
197.2784659 200.2042131 204.4229231 225.8750320 230.4133962
243.3460614 248.1904460 251.2935781 255.8928907 271.4446954
274.5857952 281.6263626 289.2716662 291.3321394 302.6473285
314.6262922 317.4007903 323.6212470 326.7274315 333.4604388
337.7416569 354.4240391 358.4335588 365.6931365 369.9417432
386.7890024 389.5314702 399.3465084 409.8655642 413.4236561
418.1758120 424.3609892 426.8348550 438.5764349 445.0441992
452.6030018 456.1043598 469.3946029 472.1087591 475.2783824
481.3970515 483.8660559 489.1098980 496.7827694 501.3592744
502.5521099 509.2491608 518.1098271 520.7896036 529.2909950
541.7687243
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 9360
Rtb_to_modes> Number of blocs = 157
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: 9.9966E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9989E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 1.8708E-04
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 2.4521E-04
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.4830E-04
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 1.1737E-03
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 2.0718E-03
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 3.0541E-03
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 3.9249E-03
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 5.1323E-03
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 1.0085E-02
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 1.2771E-02
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 2.1774E-02
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 2.9725E-02
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 3.7268E-02
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 5.2766E-02
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 6.2236E-02
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 8.0271E-02
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 9.2962E-02
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 0.1044
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 0.1282
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 0.1642
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 0.1964
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 0.2218
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 0.2368
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 0.2765
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 0.2937
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 0.3300
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 0.4106
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 0.5339
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 0.5559
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 0.6341
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 0.6867
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 0.8169
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 0.9003
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 0.9814
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 1.111
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 1.178
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 1.356
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 1.391
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 1.584
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 1.660
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 1.689
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 1.799
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 1.857
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 2.078
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 2.243
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 2.396
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 2.729
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 2.775
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 3.096
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 3.300
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 3.399
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 3.544
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 4.327
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 4.502
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 5.022
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 5.224
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 5.355
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 5.553
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 6.248
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 6.394
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 6.726
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 7.096
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 7.198
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 7.768
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 8.395
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 8.543
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 8.881
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 9.053
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 9.430
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 9.673
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 10.65
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 10.89
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 11.34
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 11.61
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 12.69
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 12.87
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 13.52
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 14.25
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 14.49
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 14.83
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 15.27
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 15.45
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 16.31
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 16.80
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 17.37
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 17.64
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 18.68
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 18.90
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 19.16
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 19.65
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 19.85
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 20.29
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 20.93
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 21.32
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 21.42
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 21.99
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 22.76
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 23.00
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 23.76
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 24.89
Rtb_to_modes> 106 vectors, with 942 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 1.00000 1.00001
0.99999 1.00000 1.00001 1.00001 0.99998
1.00004 1.00000 0.99999 0.99998 1.00003
0.99999 1.00001 1.00001 1.00000 0.99996
1.00000 0.99999 0.99999 0.99998 0.99997
1.00001 1.00000 0.99998 1.00001 1.00003
0.99995 0.99997 1.00002 1.00001 1.00000
1.00003 1.00000 0.99999 1.00003 1.00003
1.00000 1.00000 1.00001 1.00003 1.00001
0.99997 1.00001 1.00000 1.00000 1.00003
0.99999 1.00000 0.99999 0.99998 1.00001
1.00003 1.00002 0.99999 1.00002 0.99997
0.99999 1.00001 1.00002 1.00000 1.00004
0.99998 1.00004 1.00005 0.99999 1.00001
1.00002 1.00000 1.00000 1.00002 0.99999
0.99999 1.00000 1.00001 1.00002 0.99998
1.00003 1.00000 0.99998 0.99998 1.00004
1.00000 1.00003 1.00000 0.99999 0.99996
0.99998 1.00002 1.00001 1.00001 0.99998
0.99997 0.99998 0.99999 1.00001 1.00004
0.99996 1.00002 0.99996 1.00002 0.99999
1.00002
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 168480 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00000 1.00000 1.00001
0.99999 1.00000 1.00001 1.00001 0.99998
1.00004 1.00000 0.99999 0.99998 1.00003
0.99999 1.00001 1.00001 1.00000 0.99996
1.00000 0.99999 0.99999 0.99998 0.99997
1.00001 1.00000 0.99998 1.00001 1.00003
0.99995 0.99997 1.00002 1.00001 1.00000
1.00003 1.00000 0.99999 1.00003 1.00003
1.00000 1.00000 1.00001 1.00003 1.00001
0.99997 1.00001 1.00000 1.00000 1.00003
0.99999 1.00000 0.99999 0.99998 1.00001
1.00003 1.00002 0.99999 1.00002 0.99997
0.99999 1.00001 1.00002 1.00000 1.00004
0.99998 1.00004 1.00005 0.99999 1.00001
1.00002 1.00000 1.00000 1.00002 0.99999
0.99999 1.00000 1.00001 1.00002 0.99998
1.00003 1.00000 0.99998 0.99998 1.00004
1.00000 1.00003 1.00000 0.99999 0.99996
0.99998 1.00002 1.00001 1.00001 0.99998
0.99997 0.99998 0.99999 1.00001 1.00004
0.99996 1.00002 0.99996 1.00002 0.99999
1.00002
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> 2401061631084128898.eigenfacs
Openam> file on opening on unit 10:
2401061631084128898.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401061631084128898.atom
Openam> file on opening on unit 11:
2401061631084128898.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 = 628
First residue number = 1
Last residue number = 628
Number of atoms found = 9360
Mean number per residue = 14.9
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9966E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9989E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 1.8708E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 2.4521E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.4830E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 1.1737E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 2.0718E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 3.0541E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 3.9249E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 5.1323E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0085E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 1.2771E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 2.1774E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 2.9725E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 3.7268E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 5.2766E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 6.2236E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 8.0271E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 9.2962E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1044
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1282
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1642
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1964
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2218
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2368
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2765
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2937
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3300
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4106
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5339
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5559
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6341
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6867
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8169
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9003
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9814
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 1.111
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 1.178
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 1.356
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 1.391
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 1.584
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 1.660
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 1.689
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 1.799
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 1.857
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 2.078
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 2.243
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 2.396
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 2.729
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 2.775
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 3.096
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 3.300
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 3.399
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 3.544
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 4.327
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 4.502
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 5.022
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 5.224
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 5.355
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 5.553
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 6.248
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 6.394
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 6.726
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 7.096
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 7.198
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 7.768
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 8.395
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 8.543
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 8.881
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 9.053
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 9.430
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 9.673
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 10.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 10.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 11.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 11.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 12.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 12.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 13.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 14.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 14.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 14.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 15.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 15.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 16.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 16.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 17.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 17.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 18.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 18.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 19.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 19.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 19.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 20.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 20.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 21.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 21.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 21.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 22.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 23.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 23.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 24.89
Bfactors> 106 vectors, 28080 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 : 0.000187
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= -0.019 for 628 C-alpha atoms.
Bfactors> = 23.664 +/- 48.47
Bfactors> = 52.666 +/- 26.61
Bfactors> Shiftng-fct= 29.001
Bfactors> Scaling-fct= 0.549
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401061631084128898 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=0
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=100
2401061631084128898.eigenfacs
2401061631084128898.atom
making animated gifs
11 models are in 2401061631084128898.7.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 2401061631084128898.7.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 2401061631084128898.7.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
getting mode 8
running: ../../bin/get_modes.sh 2401061631084128898 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=0
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=100
2401061631084128898.eigenfacs
2401061631084128898.atom
making animated gifs
11 models are in 2401061631084128898.8.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 2401061631084128898.8.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 2401061631084128898.8.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
getting mode 9
running: ../../bin/get_modes.sh 2401061631084128898 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=0
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=100
2401061631084128898.eigenfacs
2401061631084128898.atom
making animated gifs
11 models are in 2401061631084128898.9.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 2401061631084128898.9.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 2401061631084128898.9.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
getting mode 10
running: ../../bin/get_modes.sh 2401061631084128898 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=0
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=100
2401061631084128898.eigenfacs
2401061631084128898.atom
making animated gifs
11 models are in 2401061631084128898.10.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 2401061631084128898.10.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 2401061631084128898.10.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
getting mode 11
running: ../../bin/get_modes.sh 2401061631084128898 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=-20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=0
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=20
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=40
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=60
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=80
2401061631084128898.eigenfacs
2401061631084128898.atom
calculating perturbed structure for DQ=100
2401061631084128898.eigenfacs
2401061631084128898.atom
making animated gifs
11 models are in 2401061631084128898.11.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 2401061631084128898.11.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 2401061631084128898.11.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
2401061631084128898.10.pdb
2401061631084128898.11.pdb
2401061631084128898.7.pdb
2401061631084128898.8.pdb
2401061631084128898.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m42.141s
user 0m41.968s
sys 0m0.172s
../../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: 2401061631084128898.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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.
|
