*** 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 = 2403040600511480176.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 2403040600511480176.atom to be opened.
Openam> File opened: 2403040600511480176.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 = 567
First residue number = 25
Last residue number = 48
Number of atoms found = 5546
Mean number per residue = 9.8
Pdbmat> Coordinate statistics:
= -0.172477 +/- 22.001474 From: -44.792000 To: 39.467000
= 0.116534 +/- 15.544280 From: -32.424000 To: 37.194000
= -0.037995 +/- 8.341886 From: -23.347000 To: 20.523000
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 1.8167 % Filled.
Pdbmat> 2514736 non-zero elements.
Pdbmat> 275750 atom-atom interactions.
Pdbmat> Number per atom= 99.44 +/- 26.50
Maximum number = 158
Minimum number = 10
Pdbmat> Matrix trace = 5.515000E+06
Pdbmat> Larger element = 604.322
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
567 non-zero elements, NRBL set to 3
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 = 2403040600511480176.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 3
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 2403040600511480176.atom to be opened.
Openam> file on opening on unit 11:
2403040600511480176.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 5546 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 3 residue(s) per block.
Blocpdb> 567 residues.
Blocpdb> 30 atoms in block 1
Block first atom: 1
Blocpdb> 26 atoms in block 2
Block first atom: 31
Blocpdb> 38 atoms in block 3
Block first atom: 57
Blocpdb> 25 atoms in block 4
Block first atom: 95
Blocpdb> 29 atoms in block 5
Block first atom: 120
Blocpdb> 29 atoms in block 6
Block first atom: 149
Blocpdb> 29 atoms in block 7
Block first atom: 178
Blocpdb> 31 atoms in block 8
Block first atom: 207
Blocpdb> 29 atoms in block 9
Block first atom: 238
Blocpdb> 29 atoms in block 10
Block first atom: 267
Blocpdb> 34 atoms in block 11
Block first atom: 296
Blocpdb> 27 atoms in block 12
Block first atom: 330
Blocpdb> 33 atoms in block 13
Block first atom: 357
Blocpdb> 27 atoms in block 14
Block first atom: 390
Blocpdb> 25 atoms in block 15
Block first atom: 417
Blocpdb> 39 atoms in block 16
Block first atom: 442
Blocpdb> 27 atoms in block 17
Block first atom: 481
Blocpdb> 29 atoms in block 18
Block first atom: 508
Blocpdb> 37 atoms in block 19
Block first atom: 537
Blocpdb> 35 atoms in block 20
Block first atom: 574
Blocpdb> 26 atoms in block 21
Block first atom: 609
Blocpdb> 33 atoms in block 22
Block first atom: 635
Blocpdb> 35 atoms in block 23
Block first atom: 668
Blocpdb> 29 atoms in block 24
Block first atom: 703
Blocpdb> 32 atoms in block 25
Block first atom: 732
Blocpdb> 29 atoms in block 26
Block first atom: 764
Blocpdb> 33 atoms in block 27
Block first atom: 793
Blocpdb> 30 atoms in block 28
Block first atom: 826
Blocpdb> 27 atoms in block 29
Block first atom: 856
Blocpdb> 24 atoms in block 30
Block first atom: 883
Blocpdb> 33 atoms in block 31
Block first atom: 907
Blocpdb> 30 atoms in block 32
Block first atom: 940
Blocpdb> 29 atoms in block 33
Block first atom: 970
Blocpdb> 29 atoms in block 34
Block first atom: 999
Blocpdb> 24 atoms in block 35
Block first atom: 1028
Blocpdb> 23 atoms in block 36
Block first atom: 1052
Blocpdb> 35 atoms in block 37
Block first atom: 1075
Blocpdb> 25 atoms in block 38
Block first atom: 1110
Blocpdb> 29 atoms in block 39
Block first atom: 1135
Blocpdb> 34 atoms in block 40
Block first atom: 1164
Blocpdb> 22 atoms in block 41
Block first atom: 1198
Blocpdb> 30 atoms in block 42
Block first atom: 1220
Blocpdb> 32 atoms in block 43
Block first atom: 1250
Blocpdb> 24 atoms in block 44
Block first atom: 1282
Blocpdb> 25 atoms in block 45
Block first atom: 1306
Blocpdb> 27 atoms in block 46
Block first atom: 1331
Blocpdb> 28 atoms in block 47
Block first atom: 1358
Blocpdb> 30 atoms in block 48
Block first atom: 1386
Blocpdb> 26 atoms in block 49
Block first atom: 1416
Blocpdb> 24 atoms in block 50
Block first atom: 1442
Blocpdb> 29 atoms in block 51
Block first atom: 1466
Blocpdb> 32 atoms in block 52
Block first atom: 1495
Blocpdb> 22 atoms in block 53
Block first atom: 1527
Blocpdb> 30 atoms in block 54
Block first atom: 1549
Blocpdb> 32 atoms in block 55
Block first atom: 1579
Blocpdb> 27 atoms in block 56
Block first atom: 1611
Blocpdb> 29 atoms in block 57
Block first atom: 1638
Blocpdb> 28 atoms in block 58
Block first atom: 1667
Blocpdb> 34 atoms in block 59
Block first atom: 1695
Blocpdb> 36 atoms in block 60
Block first atom: 1729
Blocpdb> 27 atoms in block 61
Block first atom: 1765
Blocpdb> 24 atoms in block 62
Block first atom: 1792
Blocpdb> 30 atoms in block 63
Block first atom: 1816
Blocpdb> 26 atoms in block 64
Block first atom: 1846
Blocpdb> 27 atoms in block 65
Block first atom: 1872
Blocpdb> 33 atoms in block 66
Block first atom: 1899
Blocpdb> 24 atoms in block 67
Block first atom: 1932
Blocpdb> 30 atoms in block 68
Block first atom: 1956
Blocpdb> 28 atoms in block 69
Block first atom: 1986
Blocpdb> 35 atoms in block 70
Block first atom: 2014
Blocpdb> 26 atoms in block 71
Block first atom: 2049
Blocpdb> 28 atoms in block 72
Block first atom: 2075
Blocpdb> 32 atoms in block 73
Block first atom: 2103
Blocpdb> 29 atoms in block 74
Block first atom: 2135
Blocpdb> 28 atoms in block 75
Block first atom: 2164
Blocpdb> 29 atoms in block 76
Block first atom: 2192
Blocpdb> 30 atoms in block 77
Block first atom: 2221
Blocpdb> 34 atoms in block 78
Block first atom: 2251
Blocpdb> 31 atoms in block 79
Block first atom: 2285
Blocpdb> 35 atoms in block 80
Block first atom: 2316
Blocpdb> 30 atoms in block 81
Block first atom: 2351
Blocpdb> 36 atoms in block 82
Block first atom: 2381
Blocpdb> 26 atoms in block 83
Block first atom: 2417
Blocpdb> 42 atoms in block 84
Block first atom: 2443
Blocpdb> 25 atoms in block 85
Block first atom: 2485
Blocpdb> 32 atoms in block 86
Block first atom: 2510
Blocpdb> 26 atoms in block 87
Block first atom: 2542
Blocpdb> 30 atoms in block 88
Block first atom: 2568
Blocpdb> 38 atoms in block 89
Block first atom: 2598
Blocpdb> 35 atoms in block 90
Block first atom: 2636
Blocpdb> 22 atoms in block 91
Block first atom: 2671
Blocpdb> 30 atoms in block 92
Block first atom: 2693
Blocpdb> 23 atoms in block 93
Block first atom: 2723
Blocpdb> 33 atoms in block 94
Block first atom: 2746
Blocpdb> 24 atoms in block 95
Block first atom: 2779
Blocpdb> 29 atoms in block 96
Block first atom: 2803
Blocpdb> 24 atoms in block 97
Block first atom: 2832
Blocpdb> 34 atoms in block 98
Block first atom: 2856
Blocpdb> 33 atoms in block 99
Block first atom: 2890
Blocpdb> 29 atoms in block 100
Block first atom: 2923
Blocpdb> 31 atoms in block 101
Block first atom: 2952
Blocpdb> 33 atoms in block 102
Block first atom: 2983
Blocpdb> 29 atoms in block 103
Block first atom: 3016
Blocpdb> 22 atoms in block 104
Block first atom: 3045
Blocpdb> 34 atoms in block 105
Block first atom: 3067
Blocpdb> 30 atoms in block 106
Block first atom: 3101
Blocpdb> 22 atoms in block 107
Block first atom: 3131
Blocpdb> 30 atoms in block 108
Block first atom: 3153
Blocpdb> 28 atoms in block 109
Block first atom: 3183
Blocpdb> 30 atoms in block 110
Block first atom: 3211
Blocpdb> 31 atoms in block 111
Block first atom: 3241
Blocpdb> 29 atoms in block 112
Block first atom: 3272
Blocpdb> 27 atoms in block 113
Block first atom: 3301
Blocpdb> 30 atoms in block 114
Block first atom: 3328
Blocpdb> 23 atoms in block 115
Block first atom: 3358
Blocpdb> 30 atoms in block 116
Block first atom: 3381
Blocpdb> 29 atoms in block 117
Block first atom: 3411
Blocpdb> 27 atoms in block 118
Block first atom: 3440
Blocpdb> 30 atoms in block 119
Block first atom: 3467
Blocpdb> 32 atoms in block 120
Block first atom: 3497
Blocpdb> 32 atoms in block 121
Block first atom: 3529
Blocpdb> 30 atoms in block 122
Block first atom: 3561
Blocpdb> 25 atoms in block 123
Block first atom: 3591
Blocpdb> 30 atoms in block 124
Block first atom: 3616
Blocpdb> 30 atoms in block 125
Block first atom: 3646
Blocpdb> 33 atoms in block 126
Block first atom: 3676
Blocpdb> 27 atoms in block 127
Block first atom: 3709
Blocpdb> 31 atoms in block 128
Block first atom: 3736
Blocpdb> 24 atoms in block 129
Block first atom: 3767
Blocpdb> 33 atoms in block 130
Block first atom: 3791
Blocpdb> 31 atoms in block 131
Block first atom: 3824
Blocpdb> 24 atoms in block 132
Block first atom: 3855
Blocpdb> 38 atoms in block 133
Block first atom: 3879
Blocpdb> 26 atoms in block 134
Block first atom: 3917
Blocpdb> 28 atoms in block 135
Block first atom: 3943
Blocpdb> 25 atoms in block 136
Block first atom: 3971
Blocpdb> 29 atoms in block 137
Block first atom: 3996
Blocpdb> 27 atoms in block 138
Block first atom: 4025
Blocpdb> 38 atoms in block 139
Block first atom: 4052
Blocpdb> 23 atoms in block 140
Block first atom: 4090
Blocpdb> 33 atoms in block 141
Block first atom: 4113
Blocpdb> 30 atoms in block 142
Block first atom: 4146
Blocpdb> 30 atoms in block 143
Block first atom: 4176
Blocpdb> 32 atoms in block 144
Block first atom: 4206
Blocpdb> 30 atoms in block 145
Block first atom: 4238
Blocpdb> 29 atoms in block 146
Block first atom: 4268
Blocpdb> 28 atoms in block 147
Block first atom: 4297
Blocpdb> 32 atoms in block 148
Block first atom: 4325
Blocpdb> 27 atoms in block 149
Block first atom: 4357
Blocpdb> 30 atoms in block 150
Block first atom: 4384
Blocpdb> 22 atoms in block 151
Block first atom: 4414
Blocpdb> 32 atoms in block 152
Block first atom: 4436
Blocpdb> 29 atoms in block 153
Block first atom: 4468
Blocpdb> 21 atoms in block 154
Block first atom: 4497
Blocpdb> 30 atoms in block 155
Block first atom: 4518
Blocpdb> 35 atoms in block 156
Block first atom: 4548
Blocpdb> 29 atoms in block 157
Block first atom: 4583
Blocpdb> 38 atoms in block 158
Block first atom: 4612
Blocpdb> 30 atoms in block 159
Block first atom: 4650
Blocpdb> 34 atoms in block 160
Block first atom: 4680
Blocpdb> 24 atoms in block 161
Block first atom: 4714
Blocpdb> 31 atoms in block 162
Block first atom: 4738
Blocpdb> 32 atoms in block 163
Block first atom: 4769
Blocpdb> 34 atoms in block 164
Block first atom: 4801
Blocpdb> 36 atoms in block 165
Block first atom: 4835
Blocpdb> 32 atoms in block 166
Block first atom: 4871
Blocpdb> 35 atoms in block 167
Block first atom: 4903
Blocpdb> 25 atoms in block 168
Block first atom: 4938
Blocpdb> 26 atoms in block 169
Block first atom: 4963
Blocpdb> 21 atoms in block 170
Block first atom: 4989
Blocpdb> 25 atoms in block 171
Block first atom: 5010
Blocpdb> 33 atoms in block 172
Block first atom: 5035
Blocpdb> 25 atoms in block 173
Block first atom: 5068
Blocpdb> 22 atoms in block 174
Block first atom: 5093
Blocpdb> 27 atoms in block 175
Block first atom: 5115
Blocpdb> 19 atoms in block 176
Block first atom: 5142
Blocpdb> 19 atoms in block 177
Block first atom: 5161
Blocpdb> 26 atoms in block 178
Block first atom: 5180
Blocpdb> 27 atoms in block 179
Block first atom: 5206
Blocpdb> 37 atoms in block 180
Block first atom: 5233
Blocpdb> 28 atoms in block 181
Block first atom: 5270
Blocpdb> 27 atoms in block 182
Block first atom: 5298
Blocpdb> 34 atoms in block 183
Block first atom: 5325
Blocpdb> 26 atoms in block 184
Block first atom: 5359
Blocpdb> 30 atoms in block 185
Block first atom: 5385
Blocpdb> 29 atoms in block 186
Block first atom: 5415
Blocpdb> 31 atoms in block 187
Block first atom: 5444
Blocpdb> 36 atoms in block 188
Block first atom: 5475
Blocpdb> 36 atoms in block 189
Block first atom: 5510
Blocpdb> 189 blocks.
Blocpdb> At most, 42 atoms in each of them.
Blocpdb> At least, 19 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> 2514925 matrix lines read.
Prepmat> Matrix order = 16638
Prepmat> Matrix trace = 5515000.0000
Prepmat> Last element read: 16638 16638 206.2389
Prepmat> 17956 lines saved.
Prepmat> 16017 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: 5546
RTB> Total mass = 5546.0000
RTB> Number of atoms found in matrix: 5546
RTB> Number of blocks = 189
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 295191.3058
RTB> 66933 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 = 1134
Diagstd> Nb of non-zero elements: 66933
Diagstd> Projected matrix trace = 295191.3058
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1134 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 295191.3058
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 0.5933795 0.7001044 1.2701626 1.9437670
2.9683916 3.6426377 4.6981388 6.5357364 6.8643941
7.4656253 8.3176045 9.1285148 10.7284784 11.7648303
13.0552245 14.0378338 16.7030188 17.6527738 18.0247351
18.6929058 19.3935890 20.3003546 20.9668036 21.3683782
22.2111223 23.2335147 23.7099956 24.8717043 25.2627503
25.7013831 27.5021008 28.0728176 28.7449239 29.7156207
31.1719820 31.4465809 31.9014133 32.3311205 32.9611134
33.3134260 34.0089997 34.2656623 34.9665747 35.6031389
35.8546103 36.4222594 37.8623892 38.1361203 38.7551609
39.3360655 39.7650712 40.0166418 40.5755411 40.8669640
41.3300228 41.6997908 42.2130117 43.4789365 43.6476093
44.1390931 44.5692749 44.9533314 46.4819107 46.8068538
47.3514569 47.6539123 48.5315596 48.9100965 49.4405652
49.9603170 50.2434192 50.9957966 51.9310389 52.5371091
53.0528162 53.5131648 54.1260553 54.7629482 55.3039592
55.9191407 57.0328082 57.3115357 58.1285423 58.7827986
59.1052116 59.8484998 60.6818118 61.0950996 61.5268775
62.1742621 62.6955727 63.0287642 63.9552204 64.3679640
64.7230039 65.5482877 65.7092347 66.3639164 66.8404648
67.6008878
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034322 0.0034325 0.0034335 0.0034341 0.0034342
0.0034355 83.6491556 90.8608281 122.3840819 151.3970379
187.0922828 207.2541669 235.3738455 277.6147551 284.5092463
296.7073988 313.1802835 328.0917745 355.6840131 372.4672685
392.3624633 406.8603123 443.8055874 456.2488239 461.0305719
469.4979372 478.2162995 489.2683151 497.2346601 501.9738130
511.7767263 523.4229216 528.7629496 541.5618380 545.8025935
550.5205410 569.4796572 575.3581670 582.2049070 591.9536238
606.2859287 608.9505075 613.3385218 617.4554925 623.4422300
626.7652789 633.2748041 635.6599447 642.1283225 647.9469120
650.2311692 655.3581757 668.1889477 670.5999776 676.0207901
681.0684141 684.7722660 686.9349297 691.7153927 694.1949782
698.1168216 701.2327943 705.5348157 716.0358000 717.4233558
721.4512384 724.9583639 728.0751712 740.3503165 742.9336086
747.2431684 749.6258611 756.4973385 759.4418748 763.5491422
767.5521157 769.7237265 775.4654811 782.5440358 787.0971975
790.9508583 794.3750559 798.9111250 803.5977104 807.5573831
812.0364517 820.0827152 822.0842037 827.9230930 832.5693326
834.8494559 840.0824551 845.9107613 848.7865106 851.7805476
856.2500309 859.8322242 862.1139574 868.4269255 871.2246738
873.6241136 879.1762667 880.2549679 884.6292276 887.7997345
892.8355618
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 5546
Rtb_to_modes> Number of blocs = 189
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: 9.9896E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9917E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9972E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0009E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.5934
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.7001
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.270
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 1.944
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 2.968
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 3.643
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 4.698
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 6.536
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 6.864
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 7.466
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 8.318
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 9.129
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 10.73
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 11.76
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 13.06
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 14.04
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 16.70
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 17.65
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 18.02
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 18.69
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 19.39
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 20.30
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 20.97
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 21.37
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 22.21
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 23.23
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 23.71
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 24.87
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 25.26
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 25.70
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 27.50
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 28.07
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 28.74
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 29.72
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 31.17
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 31.45
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 31.90
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 32.33
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 32.96
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 33.31
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 34.01
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 34.27
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 34.97
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 35.60
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 35.85
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 36.42
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 37.86
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 38.14
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 38.76
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 39.34
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 39.77
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 40.02
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 40.58
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 40.87
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 41.33
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 41.70
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 42.21
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 43.48
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 43.65
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 44.14
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 44.57
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 44.95
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 46.48
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 46.81
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 47.35
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 47.65
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 48.53
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 48.91
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 49.44
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 49.96
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 50.24
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 51.00
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 51.93
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 52.54
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 53.05
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 53.51
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 54.13
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 54.76
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 55.30
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 55.92
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 57.03
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 57.31
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 58.13
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 58.78
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 59.11
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 59.85
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 60.68
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 61.10
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 61.53
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 62.17
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 62.70
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 63.03
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 63.96
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 64.37
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 64.72
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 65.55
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 65.71
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 66.36
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 66.84
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 67.60
Rtb_to_modes> 106 vectors, with 1134 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
0.99997 1.00000 1.00001 0.99999 1.00000
1.00000 1.00000 1.00002 1.00000 0.99999
0.99998 0.99999 1.00001 0.99999 1.00000
0.99999 0.99999 0.99998 0.99999 0.99998
0.99999 1.00003 1.00002 1.00000 0.99999
1.00002 1.00000 1.00000 0.99999 1.00002
1.00001 0.99999 1.00001 0.99999 0.99999
0.99997 1.00000 1.00001 1.00001 1.00002
0.99997 1.00001 1.00000 0.99999 0.99997
0.99999 1.00000 1.00001 1.00002 1.00001
1.00001 1.00003 0.99999 1.00000 1.00001
0.99999 0.99999 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000
1.00002 0.99998 1.00000 1.00002 0.99998
0.99998 1.00000 0.99998 1.00002 1.00000
1.00001 1.00001 1.00001 1.00000 0.99998
1.00000 1.00000 0.99997 1.00001 1.00001
0.99999 1.00001 0.99998 1.00000 0.99998
0.99997 1.00000 0.99999 1.00000 1.00001
0.99997 1.00000 1.00000 1.00000 1.00000
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 99828 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
0.99997 1.00000 1.00001 0.99999 1.00000
1.00000 1.00000 1.00002 1.00000 0.99999
0.99998 0.99999 1.00001 0.99999 1.00000
0.99999 0.99999 0.99998 0.99999 0.99998
0.99999 1.00003 1.00002 1.00000 0.99999
1.00002 1.00000 1.00000 0.99999 1.00002
1.00001 0.99999 1.00001 0.99999 0.99999
0.99997 1.00000 1.00001 1.00001 1.00002
0.99997 1.00001 1.00000 0.99999 0.99997
0.99999 1.00000 1.00001 1.00002 1.00001
1.00001 1.00003 0.99999 1.00000 1.00001
0.99999 0.99999 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000
1.00002 0.99998 1.00000 1.00002 0.99998
0.99998 1.00000 0.99998 1.00002 1.00000
1.00001 1.00001 1.00001 1.00000 0.99998
1.00000 1.00000 0.99997 1.00001 1.00001
0.99999 1.00001 0.99998 1.00000 0.99998
0.99997 1.00000 0.99999 1.00000 1.00001
0.99997 1.00000 1.00000 1.00000 1.00000
0.99999
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> 2403040600511480176.eigenfacs
Openam> file on opening on unit 10:
2403040600511480176.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403040600511480176.atom
Openam> file on opening on unit 11:
2403040600511480176.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 = 567
First residue number = 25
Last residue number = 48
Number of atoms found = 5546
Mean number per residue = 9.8
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9896E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9917E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9972E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0009E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5934
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7001
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.270
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 1.944
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 2.968
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 3.643
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 4.698
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 6.536
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 6.864
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 7.466
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 8.318
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 9.129
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 10.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 11.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 13.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 14.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 16.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 17.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 18.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 18.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 19.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 20.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 20.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 21.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 22.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 23.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 23.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 24.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 25.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 25.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 27.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 28.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 28.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 29.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 31.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 31.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 31.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 32.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 32.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 33.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 34.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 34.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 34.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 35.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 35.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 36.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 37.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 38.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 38.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 39.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 39.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 40.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 40.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 40.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 41.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 41.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 42.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 43.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 43.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 44.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 44.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 44.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 46.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 46.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 47.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 47.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 48.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 48.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 49.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 49.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 50.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 51.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 51.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 52.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 53.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 53.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 54.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 54.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 55.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 55.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 57.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 57.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 58.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 58.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 59.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 59.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 60.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 61.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 61.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 62.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 62.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 63.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 63.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 64.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 64.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 65.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 65.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 66.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 66.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 67.60
Bfactors> 106 vectors, 16638 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 : 0.593400
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
%Bfactors-Wn> Experimental B-factors are nearly constant !
Bfactors> = 0.022 +/- 0.02
Bfactors> = 15.000 +/- 0.00
Bfactors> Shiftng-fct= 14.978
Bfactors> Scaling-fct= 0.000
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403040600511480176 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=0
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=100
2403040600511480176.eigenfacs
2403040600511480176.atom
making animated gifs
11 models are in 2403040600511480176.7.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 2403040600511480176.7.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 2403040600511480176.7.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 2403040600511480176 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=0
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=100
2403040600511480176.eigenfacs
2403040600511480176.atom
making animated gifs
11 models are in 2403040600511480176.8.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 2403040600511480176.8.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 2403040600511480176.8.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 2403040600511480176 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=0
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=100
2403040600511480176.eigenfacs
2403040600511480176.atom
making animated gifs
11 models are in 2403040600511480176.9.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 2403040600511480176.9.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 2403040600511480176.9.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 2403040600511480176 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=0
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=100
2403040600511480176.eigenfacs
2403040600511480176.atom
making animated gifs
11 models are in 2403040600511480176.10.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 2403040600511480176.10.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 2403040600511480176.10.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 2403040600511480176 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=-20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=0
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=20
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=40
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=60
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=80
2403040600511480176.eigenfacs
2403040600511480176.atom
calculating perturbed structure for DQ=100
2403040600511480176.eigenfacs
2403040600511480176.atom
making animated gifs
11 models are in 2403040600511480176.11.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 2403040600511480176.11.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 2403040600511480176.11.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
2403040600511480176.10.pdb
2403040600511480176.11.pdb
2403040600511480176.7.pdb
2403040600511480176.8.pdb
2403040600511480176.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m29.818s
user 0m29.692s
sys 0m0.084s
../../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: 2403040600511480176.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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