*** test ***
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 = 2401311123131072191.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 2401311123131072191.atom to be opened.
Openam> File opened: 2401311123131072191.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 = 1712
First residue number = 1
Last residue number = 108
Number of atoms found = 12980
Mean number per residue = 7.6
Pdbmat> Coordinate statistics:
= 21.410346 +/- 18.205920 From: -27.012000 To: 68.504000
= 25.632342 +/- 30.811774 From: -40.158000 To: 91.394000
= 66.842483 +/- 20.409487 From: 10.234000 To: 109.044000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 0.6551 % Filled.
Pdbmat> 4967123 non-zero elements.
Pdbmat> 543337 atom-atom interactions.
Pdbmat> Number per atom= 83.72 +/- 21.08
Maximum number = 131
Minimum number = 15
Pdbmat> Matrix trace = 1.086674E+07
Pdbmat> Larger element = 506.106
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
1712 non-zero elements, NRBL set to 9
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 = 2401311123131072191.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 9
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 2401311123131072191.atom to be opened.
Openam> file on opening on unit 11:
2401311123131072191.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 12980 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 9 residue(s) per block.
Blocpdb> 1712 residues.
Blocpdb> 68 atoms in block 1
Block first atom: 1
Blocpdb> 58 atoms in block 2
Block first atom: 69
Blocpdb> 62 atoms in block 3
Block first atom: 127
Blocpdb> 66 atoms in block 4
Block first atom: 189
Blocpdb> 65 atoms in block 5
Block first atom: 255
Blocpdb> 72 atoms in block 6
Block first atom: 320
Blocpdb> 65 atoms in block 7
Block first atom: 392
Blocpdb> 78 atoms in block 8
Block first atom: 457
Blocpdb> 79 atoms in block 9
Block first atom: 535
Blocpdb> 75 atoms in block 10
Block first atom: 614
Blocpdb> 76 atoms in block 11
Block first atom: 689
Blocpdb> 67 atoms in block 12
Block first atom: 765
Blocpdb> 59 atoms in block 13
Block first atom: 832
Blocpdb> 68 atoms in block 14
Block first atom: 891
Blocpdb> 63 atoms in block 15
Block first atom: 959
Blocpdb> 75 atoms in block 16
Block first atom: 1022
Blocpdb> 61 atoms in block 17
Block first atom: 1097
Blocpdb> 62 atoms in block 18
Block first atom: 1158
Blocpdb> 69 atoms in block 19
Block first atom: 1220
Blocpdb> 81 atoms in block 20
Block first atom: 1289
Blocpdb> 78 atoms in block 21
Block first atom: 1370
Blocpdb> 69 atoms in block 22
Block first atom: 1448
Blocpdb> 75 atoms in block 23
Block first atom: 1517
Blocpdb> 65 atoms in block 24
Block first atom: 1592
Blocpdb> 70 atoms in block 25
Block first atom: 1657
Blocpdb> 70 atoms in block 26
Block first atom: 1727
Blocpdb> 63 atoms in block 27
Block first atom: 1797
Blocpdb> 66 atoms in block 28
Block first atom: 1860
Blocpdb> 68 atoms in block 29
Block first atom: 1926
Blocpdb> 73 atoms in block 30
Block first atom: 1994
Blocpdb> 61 atoms in block 31
Block first atom: 2067
Blocpdb> 59 atoms in block 32
Block first atom: 2128
Blocpdb> 78 atoms in block 33
Block first atom: 2187
Blocpdb> 50 atoms in block 34
Block first atom: 2265
Blocpdb> 73 atoms in block 35
Block first atom: 2315
Blocpdb> 36 atoms in block 36
Block first atom: 2388
Blocpdb> 68 atoms in block 37
Block first atom: 2424
Blocpdb> 58 atoms in block 38
Block first atom: 2492
Blocpdb> 62 atoms in block 39
Block first atom: 2550
Blocpdb> 66 atoms in block 40
Block first atom: 2612
Blocpdb> 65 atoms in block 41
Block first atom: 2678
Blocpdb> 72 atoms in block 42
Block first atom: 2743
Blocpdb> 65 atoms in block 43
Block first atom: 2815
Blocpdb> 78 atoms in block 44
Block first atom: 2880
Blocpdb> 79 atoms in block 45
Block first atom: 2958
Blocpdb> 75 atoms in block 46
Block first atom: 3037
Blocpdb> 76 atoms in block 47
Block first atom: 3112
Blocpdb> 67 atoms in block 48
Block first atom: 3188
Blocpdb> 59 atoms in block 49
Block first atom: 3255
Blocpdb> 68 atoms in block 50
Block first atom: 3314
Blocpdb> 63 atoms in block 51
Block first atom: 3382
Blocpdb> 75 atoms in block 52
Block first atom: 3445
Blocpdb> 61 atoms in block 53
Block first atom: 3520
Blocpdb> 62 atoms in block 54
Block first atom: 3581
Blocpdb> 69 atoms in block 55
Block first atom: 3643
Blocpdb> 81 atoms in block 56
Block first atom: 3712
Blocpdb> 78 atoms in block 57
Block first atom: 3793
Blocpdb> 69 atoms in block 58
Block first atom: 3871
Blocpdb> 75 atoms in block 59
Block first atom: 3940
Blocpdb> 65 atoms in block 60
Block first atom: 4015
Blocpdb> 70 atoms in block 61
Block first atom: 4080
Blocpdb> 70 atoms in block 62
Block first atom: 4150
Blocpdb> 63 atoms in block 63
Block first atom: 4220
Blocpdb> 66 atoms in block 64
Block first atom: 4283
Blocpdb> 68 atoms in block 65
Block first atom: 4349
Blocpdb> 73 atoms in block 66
Block first atom: 4417
Blocpdb> 61 atoms in block 67
Block first atom: 4490
Blocpdb> 59 atoms in block 68
Block first atom: 4551
Blocpdb> 78 atoms in block 69
Block first atom: 4610
Blocpdb> 50 atoms in block 70
Block first atom: 4688
Blocpdb> 73 atoms in block 71
Block first atom: 4738
Blocpdb> 36 atoms in block 72
Block first atom: 4811
Blocpdb> 72 atoms in block 73
Block first atom: 4847
Blocpdb> 72 atoms in block 74
Block first atom: 4919
Blocpdb> 64 atoms in block 75
Block first atom: 4991
Blocpdb> 74 atoms in block 76
Block first atom: 5055
Blocpdb> 69 atoms in block 77
Block first atom: 5129
Blocpdb> 71 atoms in block 78
Block first atom: 5198
Blocpdb> 70 atoms in block 79
Block first atom: 5269
Blocpdb> 63 atoms in block 80
Block first atom: 5339
Blocpdb> 72 atoms in block 81
Block first atom: 5402
Blocpdb> 63 atoms in block 82
Block first atom: 5474
Blocpdb> 60 atoms in block 83
Block first atom: 5537
Blocpdb> 72 atoms in block 84
Block first atom: 5597
Blocpdb> 72 atoms in block 85
Block first atom: 5669
Blocpdb> 72 atoms in block 86
Block first atom: 5741
Blocpdb> 64 atoms in block 87
Block first atom: 5813
Blocpdb> 74 atoms in block 88
Block first atom: 5877
Blocpdb> 69 atoms in block 89
Block first atom: 5951
Blocpdb> 71 atoms in block 90
Block first atom: 6020
Blocpdb> 70 atoms in block 91
Block first atom: 6091
Blocpdb> 63 atoms in block 92
Block first atom: 6161
Blocpdb> 72 atoms in block 93
Block first atom: 6224
Blocpdb> 63 atoms in block 94
Block first atom: 6296
Blocpdb> 60 atoms in block 95
Block first atom: 6359
Blocpdb> 72 atoms in block 96
Block first atom: 6419
Blocpdb> 68 atoms in block 97
Block first atom: 6491
Blocpdb> 58 atoms in block 98
Block first atom: 6559
Blocpdb> 62 atoms in block 99
Block first atom: 6617
Blocpdb> 66 atoms in block 100
Block first atom: 6679
Blocpdb> 65 atoms in block 101
Block first atom: 6745
Blocpdb> 72 atoms in block 102
Block first atom: 6810
Blocpdb> 65 atoms in block 103
Block first atom: 6882
Blocpdb> 78 atoms in block 104
Block first atom: 6947
Blocpdb> 79 atoms in block 105
Block first atom: 7025
Blocpdb> 75 atoms in block 106
Block first atom: 7104
Blocpdb> 76 atoms in block 107
Block first atom: 7179
Blocpdb> 67 atoms in block 108
Block first atom: 7255
Blocpdb> 59 atoms in block 109
Block first atom: 7322
Blocpdb> 68 atoms in block 110
Block first atom: 7381
Blocpdb> 63 atoms in block 111
Block first atom: 7449
Blocpdb> 75 atoms in block 112
Block first atom: 7512
Blocpdb> 61 atoms in block 113
Block first atom: 7587
Blocpdb> 62 atoms in block 114
Block first atom: 7648
Blocpdb> 69 atoms in block 115
Block first atom: 7710
Blocpdb> 81 atoms in block 116
Block first atom: 7779
Blocpdb> 78 atoms in block 117
Block first atom: 7860
Blocpdb> 69 atoms in block 118
Block first atom: 7938
Blocpdb> 75 atoms in block 119
Block first atom: 8007
Blocpdb> 65 atoms in block 120
Block first atom: 8082
Blocpdb> 70 atoms in block 121
Block first atom: 8147
Blocpdb> 70 atoms in block 122
Block first atom: 8217
Blocpdb> 63 atoms in block 123
Block first atom: 8287
Blocpdb> 66 atoms in block 124
Block first atom: 8350
Blocpdb> 68 atoms in block 125
Block first atom: 8416
Blocpdb> 73 atoms in block 126
Block first atom: 8484
Blocpdb> 61 atoms in block 127
Block first atom: 8557
Blocpdb> 59 atoms in block 128
Block first atom: 8618
Blocpdb> 78 atoms in block 129
Block first atom: 8677
Blocpdb> 50 atoms in block 130
Block first atom: 8755
Blocpdb> 73 atoms in block 131
Block first atom: 8805
Blocpdb> 36 atoms in block 132
Block first atom: 8878
Blocpdb> 68 atoms in block 133
Block first atom: 8914
Blocpdb> 58 atoms in block 134
Block first atom: 8982
Blocpdb> 62 atoms in block 135
Block first atom: 9040
Blocpdb> 66 atoms in block 136
Block first atom: 9102
Blocpdb> 65 atoms in block 137
Block first atom: 9168
Blocpdb> 72 atoms in block 138
Block first atom: 9233
Blocpdb> 65 atoms in block 139
Block first atom: 9305
Blocpdb> 78 atoms in block 140
Block first atom: 9370
Blocpdb> 79 atoms in block 141
Block first atom: 9448
Blocpdb> 75 atoms in block 142
Block first atom: 9527
Blocpdb> 76 atoms in block 143
Block first atom: 9602
Blocpdb> 67 atoms in block 144
Block first atom: 9678
Blocpdb> 59 atoms in block 145
Block first atom: 9745
Blocpdb> 68 atoms in block 146
Block first atom: 9804
Blocpdb> 63 atoms in block 147
Block first atom: 9872
Blocpdb> 75 atoms in block 148
Block first atom: 9935
Blocpdb> 61 atoms in block 149
Block first atom: 10010
Blocpdb> 62 atoms in block 150
Block first atom: 10071
Blocpdb> 69 atoms in block 151
Block first atom: 10133
Blocpdb> 81 atoms in block 152
Block first atom: 10202
Blocpdb> 78 atoms in block 153
Block first atom: 10283
Blocpdb> 69 atoms in block 154
Block first atom: 10361
Blocpdb> 75 atoms in block 155
Block first atom: 10430
Blocpdb> 65 atoms in block 156
Block first atom: 10505
Blocpdb> 70 atoms in block 157
Block first atom: 10570
Blocpdb> 70 atoms in block 158
Block first atom: 10640
Blocpdb> 63 atoms in block 159
Block first atom: 10710
Blocpdb> 66 atoms in block 160
Block first atom: 10773
Blocpdb> 68 atoms in block 161
Block first atom: 10839
Blocpdb> 73 atoms in block 162
Block first atom: 10907
Blocpdb> 61 atoms in block 163
Block first atom: 10980
Blocpdb> 59 atoms in block 164
Block first atom: 11041
Blocpdb> 78 atoms in block 165
Block first atom: 11100
Blocpdb> 50 atoms in block 166
Block first atom: 11178
Blocpdb> 73 atoms in block 167
Block first atom: 11228
Blocpdb> 36 atoms in block 168
Block first atom: 11301
Blocpdb> 72 atoms in block 169
Block first atom: 11337
Blocpdb> 72 atoms in block 170
Block first atom: 11409
Blocpdb> 64 atoms in block 171
Block first atom: 11481
Blocpdb> 74 atoms in block 172
Block first atom: 11545
Blocpdb> 69 atoms in block 173
Block first atom: 11619
Blocpdb> 71 atoms in block 174
Block first atom: 11688
Blocpdb> 70 atoms in block 175
Block first atom: 11759
Blocpdb> 63 atoms in block 176
Block first atom: 11829
Blocpdb> 72 atoms in block 177
Block first atom: 11892
Blocpdb> 63 atoms in block 178
Block first atom: 11964
Blocpdb> 60 atoms in block 179
Block first atom: 12027
Blocpdb> 72 atoms in block 180
Block first atom: 12087
Blocpdb> 72 atoms in block 181
Block first atom: 12159
Blocpdb> 72 atoms in block 182
Block first atom: 12231
Blocpdb> 64 atoms in block 183
Block first atom: 12303
Blocpdb> 74 atoms in block 184
Block first atom: 12367
Blocpdb> 69 atoms in block 185
Block first atom: 12441
Blocpdb> 71 atoms in block 186
Block first atom: 12510
Blocpdb> 70 atoms in block 187
Block first atom: 12581
Blocpdb> 63 atoms in block 188
Block first atom: 12651
Blocpdb> 72 atoms in block 189
Block first atom: 12714
Blocpdb> 63 atoms in block 190
Block first atom: 12786
Blocpdb> 60 atoms in block 191
Block first atom: 12849
Blocpdb> 72 atoms in block 192
Block first atom: 12908
Blocpdb> 192 blocks.
Blocpdb> At most, 81 atoms in each of them.
Blocpdb> At least, 36 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> 4967315 matrix lines read.
Prepmat> Matrix order = 38940
Prepmat> Matrix trace = 10866740.0000
Prepmat> Last element read: 38940 38940 71.9051
Prepmat> 18529 lines saved.
Prepmat> 16932 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: 12980
RTB> Total mass = 12980.0000
RTB> Number of atoms found in matrix: 12980
RTB> Number of blocks = 192
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 199023.3431
RTB> 54576 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 = 1152
Diagstd> Nb of non-zero elements: 54576
Diagstd> Projected matrix trace = 199023.3431
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1152 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 199023.3431
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 0.1129650 0.2481711 0.2818176 0.5772355
0.6958152 0.8811675 0.9000870 1.2457178 1.5403165
1.5552393 1.8085863 1.8934483 3.0654310 3.0830778
3.2554772 3.2871320 3.8658003 3.8821521 4.4550659
4.5961383 5.1920922 5.3290960 5.7038983 5.7567785
5.8999806 6.0472748 6.5654911 6.6475151 6.9427468
7.3147975 7.5911618 7.6590864 8.7061640 9.0499485
9.4287569 9.8421062 10.2599283 10.4061820 10.6726303
10.8072603 10.8265778 11.2513586 11.4311996 11.9665071
12.6372783 13.6673756 13.7651551 13.8046432 14.9647053
15.3430727 15.3960944 15.6301815 15.7092715 16.0095777
16.5459417 16.6551958 17.1508763 18.3181585 18.8940380
19.5411787 20.3339957 20.3920032 21.0056449 21.0818140
22.0566474 22.2465562 22.3208928 22.4191214 23.2636413
23.2902241 23.4814515 24.0462280 24.2409748 24.5509412
24.6878847 26.2747028 26.7800476 27.9065265 28.7844294
29.7614479 30.0924378 30.3943919 30.6005978 30.7530357
30.8612133 32.4362035 32.4866200 32.8838761 33.0958341
33.6526967 34.2090335 34.4808600 34.6966373 35.3870736
35.9135811 35.9942330 36.2038348 36.2760165 36.8362755
37.3958613
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034332 0.0034343 0.0034345 0.0034348 0.0034349
0.0034353 36.4978505 54.0967149 57.6473501 82.5033941
90.5820713 101.9352812 103.0237881 121.2006950 134.7721827
135.4234549 146.0376714 149.4245658 190.1258007 190.6722643
195.9307534 196.8810218 213.5084098 213.9594904 229.2040804
232.8047442 247.4380472 250.6813667 259.3469643 260.5463786
263.7670681 267.0392701 278.2459743 279.9786695 286.1283852
293.6949190 299.1916054 300.5271857 320.4119488 326.6768317
333.4436877 340.6742469 347.8303251 350.3006874 354.7570322
356.9875638 357.3064710 364.2484932 367.1480146 375.6461850
386.0308876 401.4559001 402.8893938 403.4668649 420.0774456
425.3549107 426.0892363 429.3162134 430.4010313 434.4954353
441.7138580 443.1697944 449.7161021 464.7679661 472.0170347
480.0325182 489.6735481 490.3715042 497.6950137 498.5965498
509.9939571 512.1847876 513.0398043 514.1674442 523.7621694
524.0613291 526.2083677 532.4989564 534.6509227 538.0583221
539.5568621 556.6268946 561.9542408 573.6515512 582.6048458
592.4099006 595.6950158 598.6762226 600.7036011 602.1979548
603.2561783 618.4581092 618.9385658 622.7113506 624.7150174
629.9487459 635.1344684 637.6528788 639.6449466 645.9778179
650.7656732 651.4959828 653.3901264 654.0411533 659.0724175
664.0595862
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 12980
Rtb_to_modes> Number of blocs = 192
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: 9.9953E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0008E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.1130
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.2482
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.2818
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.5772
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.6958
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.8812
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.9001
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 1.246
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 1.540
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 1.555
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 1.809
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.893
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 3.065
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 3.083
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 3.255
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 3.287
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 3.866
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 3.882
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 4.455
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 4.596
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 5.192
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 5.329
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 5.704
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 5.757
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 5.900
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 6.047
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 6.565
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 6.648
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 6.943
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 7.315
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 7.591
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 7.659
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 8.706
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 9.050
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 9.429
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 9.842
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 10.26
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 10.41
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 10.67
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 10.81
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 10.83
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 11.25
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 11.43
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 11.97
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 12.64
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 13.67
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 13.77
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 13.80
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 14.96
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 15.34
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 15.40
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 15.63
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 15.71
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 16.01
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 16.55
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 16.66
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 17.15
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 18.32
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 18.89
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 19.54
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 20.33
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 20.39
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 21.01
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 21.08
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 22.06
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 22.25
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 22.32
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 22.42
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 23.26
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 23.29
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 23.48
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 24.05
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 24.24
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 24.55
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 24.69
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 26.27
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 26.78
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 27.91
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 28.78
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 29.76
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 30.09
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 30.39
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 30.60
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 30.75
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 30.86
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 32.44
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 32.49
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 32.88
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 33.10
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 33.65
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 34.21
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 34.48
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 34.70
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 35.39
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 35.91
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 35.99
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 36.20
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 36.28
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 36.84
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 37.40
Rtb_to_modes> 106 vectors, with 1152 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
1.00000 1.00001 1.00001 1.00001 1.00002
0.99999 1.00001 1.00002 1.00001 1.00001
0.99998 0.99999 1.00002 1.00002 1.00001
1.00002 1.00001 1.00001 1.00003 0.99999
0.99998 1.00003 0.99999 1.00000 0.99999
1.00003 1.00000 0.99999 0.99999 0.99999
1.00001 0.99998 1.00001 0.99999 1.00000
1.00001 1.00000 0.99999 1.00002 1.00000
0.99998 0.99999 1.00002 1.00000 1.00000
1.00001 1.00000 1.00000 0.99999 0.99999
1.00000 1.00001 0.99999 1.00001 0.99999
1.00001 1.00002 1.00000 1.00002 1.00001
0.99999 1.00000 1.00002 0.99999 0.99999
1.00002 1.00000 1.00002 1.00002 1.00002
1.00001 1.00000 1.00003 1.00000 1.00000
1.00002 0.99998 1.00000 1.00003 1.00001
0.99999 1.00003 1.00001 0.99998 1.00001
1.00003 1.00000 1.00000 0.99999 1.00000
1.00001 1.00000 1.00001 1.00001 0.99999
1.00000 1.00001 1.00000 1.00001 0.99999
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 233640 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
1.00000 1.00001 1.00001 1.00001 1.00002
0.99999 1.00001 1.00002 1.00001 1.00001
0.99998 0.99999 1.00002 1.00002 1.00001
1.00002 1.00001 1.00001 1.00003 0.99999
0.99998 1.00003 0.99999 1.00000 0.99999
1.00003 1.00000 0.99999 0.99999 0.99999
1.00001 0.99998 1.00001 0.99999 1.00000
1.00001 1.00000 0.99999 1.00002 1.00000
0.99998 0.99999 1.00002 1.00000 1.00000
1.00001 1.00000 1.00000 0.99999 0.99999
1.00000 1.00001 0.99999 1.00001 0.99999
1.00001 1.00002 1.00000 1.00002 1.00001
0.99999 1.00000 1.00002 0.99999 0.99999
1.00002 1.00000 1.00002 1.00002 1.00002
1.00001 1.00000 1.00003 1.00000 1.00000
1.00002 0.99998 1.00000 1.00003 1.00001
0.99999 1.00003 1.00001 0.99998 1.00001
1.00003 1.00000 1.00000 0.99999 1.00000
1.00001 1.00000 1.00001 1.00001 0.99999
1.00000 1.00001 1.00000 1.00001 0.99999
1.00001
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000-0.000
Vector 4:-0.000 0.000 0.000
Vector 5:-0.000 0.000 0.000 0.000
Vector 6:-0.000 0.000-0.000 0.000 0.000
Vector 7:-0.000 0.000-0.000 0.000-0.000-0.000
Vector 8:-0.000-0.000 0.000 0.000-0.000-0.000-0.000
Vector 9:-0.000 0.000-0.000-0.000 0.000 0.000 0.000 0.000
Vector 10:-0.000 0.000-0.000-0.000 0.000 0.000 0.000-0.000 0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2401311123131072191.eigenfacs
Openam> file on opening on unit 10:
2401311123131072191.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401311123131072191.atom
Openam> file on opening on unit 11:
2401311123131072191.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 = 1712
First residue number = 1
Last residue number = 108
Number of atoms found = 12980
Mean number per residue = 7.6
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9953E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-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: 1.0008E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1130
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2482
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2818
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5772
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6958
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8812
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9001
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 1.246
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 1.540
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 1.555
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 1.809
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.893
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 3.065
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 3.083
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 3.255
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 3.287
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 3.866
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 3.882
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 4.455
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 4.596
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 5.192
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 5.329
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 5.704
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 5.757
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 5.900
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 6.047
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 6.565
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 6.648
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 6.943
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 7.315
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 7.591
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 7.659
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 8.706
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 9.050
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 9.429
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 9.842
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 10.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 10.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 10.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 10.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 10.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 11.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 11.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 11.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 12.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 13.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 13.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 13.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 14.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 15.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 15.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 15.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 15.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 16.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 16.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 16.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 17.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 18.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 18.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 19.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 20.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 20.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 21.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 21.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 22.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 22.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 22.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 22.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 23.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 23.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 23.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 24.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 24.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 24.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 24.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 26.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 26.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 27.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 28.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 29.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 30.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 30.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 30.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 30.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 30.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 32.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 32.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 32.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 33.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 33.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 34.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 34.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 34.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 35.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 35.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 35.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 36.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 36.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 36.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 37.40
Bfactors> 106 vectors, 38940 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 : 0.113000
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= 0.752 for 1712 C-alpha atoms.
Bfactors> = 0.038 +/- 0.03
Bfactors> = 46.158 +/- 25.96
Bfactors> Shiftng-fct= 46.120
Bfactors> Scaling-fct= 884.683
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401311123131072191 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=0
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=100
2401311123131072191.eigenfacs
2401311123131072191.atom
making animated gifs
11 models are in 2401311123131072191.7.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 2401311123131072191.7.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 2401311123131072191.7.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 2401311123131072191 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=0
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=100
2401311123131072191.eigenfacs
2401311123131072191.atom
making animated gifs
11 models are in 2401311123131072191.8.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 2401311123131072191.8.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 2401311123131072191.8.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 2401311123131072191 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=0
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=100
2401311123131072191.eigenfacs
2401311123131072191.atom
making animated gifs
11 models are in 2401311123131072191.9.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 2401311123131072191.9.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 2401311123131072191.9.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 2401311123131072191 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=0
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=100
2401311123131072191.eigenfacs
2401311123131072191.atom
making animated gifs
11 models are in 2401311123131072191.10.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 2401311123131072191.10.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 2401311123131072191.10.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 2401311123131072191 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=-20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=0
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=20
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=40
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=60
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=80
2401311123131072191.eigenfacs
2401311123131072191.atom
calculating perturbed structure for DQ=100
2401311123131072191.eigenfacs
2401311123131072191.atom
making animated gifs
11 models are in 2401311123131072191.11.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 2401311123131072191.11.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 2401311123131072191.11.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
2401311123131072191.10.pdb
2401311123131072191.11.pdb
2401311123131072191.7.pdb
2401311123131072191.8.pdb
2401311123131072191.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 1m19.610s
user 1m19.389s
sys 0m0.200s
../../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: 2401311123131072191.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.
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