*** TLR4/MD2/Jor ***
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 = 2403031259171421164.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 2403031259171421164.atom to be opened.
Openam> File opened: 2403031259171421164.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 = 1462
First residue number = 27
Last residue number = 155
Number of atoms found = 11682
Mean number per residue = 8.0
Pdbmat> Coordinate statistics:
= 3.882178 +/- 18.516281 From: -45.805000 To: 49.464000
= 6.957960 +/- 23.727771 From: -43.879000 To: 56.888000
= 7.872202 +/- 26.519485 From: -52.938000 To: 64.088000
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 0.7278 % Filled.
Pdbmat> 4469700 non-zero elements.
Pdbmat> 488922 atom-atom interactions.
Pdbmat> Number per atom= 83.71 +/- 20.38
Maximum number = 127
Minimum number = 12
Pdbmat> Matrix trace = 9.778440E+06
Pdbmat> Larger element = 485.996
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
1462 non-zero elements, NRBL set to 8
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 = 2403031259171421164.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 8
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 2403031259171421164.atom to be opened.
Openam> file on opening on unit 11:
2403031259171421164.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 11682 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 8 residue(s) per block.
Blocpdb> 1462 residues.
Blocpdb> 59 atoms in block 1
Block first atom: 1
Blocpdb> 67 atoms in block 2
Block first atom: 60
Blocpdb> 62 atoms in block 3
Block first atom: 127
Blocpdb> 59 atoms in block 4
Block first atom: 189
Blocpdb> 65 atoms in block 5
Block first atom: 248
Blocpdb> 66 atoms in block 6
Block first atom: 313
Blocpdb> 73 atoms in block 7
Block first atom: 379
Blocpdb> 65 atoms in block 8
Block first atom: 452
Blocpdb> 70 atoms in block 9
Block first atom: 517
Blocpdb> 62 atoms in block 10
Block first atom: 587
Blocpdb> 59 atoms in block 11
Block first atom: 649
Blocpdb> 57 atoms in block 12
Block first atom: 708
Blocpdb> 58 atoms in block 13
Block first atom: 765
Blocpdb> 57 atoms in block 14
Block first atom: 823
Blocpdb> 59 atoms in block 15
Block first atom: 880
Blocpdb> 66 atoms in block 16
Block first atom: 939
Blocpdb> 67 atoms in block 17
Block first atom: 1005
Blocpdb> 64 atoms in block 18
Block first atom: 1072
Blocpdb> 62 atoms in block 19
Block first atom: 1136
Blocpdb> 69 atoms in block 20
Block first atom: 1198
Blocpdb> 62 atoms in block 21
Block first atom: 1267
Blocpdb> 72 atoms in block 22
Block first atom: 1329
Blocpdb> 59 atoms in block 23
Block first atom: 1401
Blocpdb> 67 atoms in block 24
Block first atom: 1460
Blocpdb> 63 atoms in block 25
Block first atom: 1527
Blocpdb> 65 atoms in block 26
Block first atom: 1590
Blocpdb> 63 atoms in block 27
Block first atom: 1655
Blocpdb> 60 atoms in block 28
Block first atom: 1718
Blocpdb> 66 atoms in block 29
Block first atom: 1778
Blocpdb> 69 atoms in block 30
Block first atom: 1844
Blocpdb> 66 atoms in block 31
Block first atom: 1913
Blocpdb> 58 atoms in block 32
Block first atom: 1979
Blocpdb> 69 atoms in block 33
Block first atom: 2037
Blocpdb> 68 atoms in block 34
Block first atom: 2106
Blocpdb> 64 atoms in block 35
Block first atom: 2174
Blocpdb> 53 atoms in block 36
Block first atom: 2238
Blocpdb> 63 atoms in block 37
Block first atom: 2291
Blocpdb> 75 atoms in block 38
Block first atom: 2354
Blocpdb> 62 atoms in block 39
Block first atom: 2429
Blocpdb> 68 atoms in block 40
Block first atom: 2491
Blocpdb> 65 atoms in block 41
Block first atom: 2559
Blocpdb> 57 atoms in block 42
Block first atom: 2624
Blocpdb> 63 atoms in block 43
Block first atom: 2681
Blocpdb> 63 atoms in block 44
Block first atom: 2744
Blocpdb> 61 atoms in block 45
Block first atom: 2807
Blocpdb> 56 atoms in block 46
Block first atom: 2868
Blocpdb> 62 atoms in block 47
Block first atom: 2924
Blocpdb> 58 atoms in block 48
Block first atom: 2986
Blocpdb> 58 atoms in block 49
Block first atom: 3044
Blocpdb> 69 atoms in block 50
Block first atom: 3102
Blocpdb> 71 atoms in block 51
Block first atom: 3171
Blocpdb> 64 atoms in block 52
Block first atom: 3242
Blocpdb> 68 atoms in block 53
Block first atom: 3306
Blocpdb> 65 atoms in block 54
Block first atom: 3374
Blocpdb> 66 atoms in block 55
Block first atom: 3439
Blocpdb> 56 atoms in block 56
Block first atom: 3505
Blocpdb> 60 atoms in block 57
Block first atom: 3561
Blocpdb> 63 atoms in block 58
Block first atom: 3621
Blocpdb> 61 atoms in block 59
Block first atom: 3684
Blocpdb> 62 atoms in block 60
Block first atom: 3745
Blocpdb> 68 atoms in block 61
Block first atom: 3807
Blocpdb> 69 atoms in block 62
Block first atom: 3875
Blocpdb> 64 atoms in block 63
Block first atom: 3944
Blocpdb> 69 atoms in block 64
Block first atom: 4008
Blocpdb> 64 atoms in block 65
Block first atom: 4077
Blocpdb> 66 atoms in block 66
Block first atom: 4141
Blocpdb> 60 atoms in block 67
Block first atom: 4207
Blocpdb> 67 atoms in block 68
Block first atom: 4267
Blocpdb> 63 atoms in block 69
Block first atom: 4334
Blocpdb> 62 atoms in block 70
Block first atom: 4397
Blocpdb> 76 atoms in block 71
Block first atom: 4459
Blocpdb> 68 atoms in block 72
Block first atom: 4535
Blocpdb> 49 atoms in block 73
Block first atom: 4603
Blocpdb> 63 atoms in block 74
Block first atom: 4652
Blocpdb> 35 atoms in block 75
Block first atom: 4715
Blocpdb> 69 atoms in block 76
Block first atom: 4750
Blocpdb> 65 atoms in block 77
Block first atom: 4819
Blocpdb> 67 atoms in block 78
Block first atom: 4884
Blocpdb> 56 atoms in block 79
Block first atom: 4951
Blocpdb> 64 atoms in block 80
Block first atom: 5007
Blocpdb> 70 atoms in block 81
Block first atom: 5071
Blocpdb> 72 atoms in block 82
Block first atom: 5141
Blocpdb> 62 atoms in block 83
Block first atom: 5213
Blocpdb> 70 atoms in block 84
Block first atom: 5275
Blocpdb> 61 atoms in block 85
Block first atom: 5345
Blocpdb> 67 atoms in block 86
Block first atom: 5406
Blocpdb> 57 atoms in block 87
Block first atom: 5473
Blocpdb> 64 atoms in block 88
Block first atom: 5530
Blocpdb> 72 atoms in block 89
Block first atom: 5594
Blocpdb> 49 atoms in block 90
Block first atom: 5666
Blocpdb> 67 atoms in block 91
Block first atom: 5715
Blocpdb> 60 atoms in block 92
Block first atom: 5782
Blocpdb> 59 atoms in block 93
Block first atom: 5842
Blocpdb> 67 atoms in block 94
Block first atom: 5901
Blocpdb> 62 atoms in block 95
Block first atom: 5968
Blocpdb> 59 atoms in block 96
Block first atom: 6030
Blocpdb> 65 atoms in block 97
Block first atom: 6089
Blocpdb> 66 atoms in block 98
Block first atom: 6154
Blocpdb> 73 atoms in block 99
Block first atom: 6220
Blocpdb> 65 atoms in block 100
Block first atom: 6293
Blocpdb> 70 atoms in block 101
Block first atom: 6358
Blocpdb> 62 atoms in block 102
Block first atom: 6428
Blocpdb> 59 atoms in block 103
Block first atom: 6490
Blocpdb> 57 atoms in block 104
Block first atom: 6549
Blocpdb> 58 atoms in block 105
Block first atom: 6606
Blocpdb> 57 atoms in block 106
Block first atom: 6664
Blocpdb> 59 atoms in block 107
Block first atom: 6721
Blocpdb> 66 atoms in block 108
Block first atom: 6780
Blocpdb> 67 atoms in block 109
Block first atom: 6846
Blocpdb> 64 atoms in block 110
Block first atom: 6913
Blocpdb> 62 atoms in block 111
Block first atom: 6977
Blocpdb> 69 atoms in block 112
Block first atom: 7039
Blocpdb> 62 atoms in block 113
Block first atom: 7108
Blocpdb> 72 atoms in block 114
Block first atom: 7170
Blocpdb> 59 atoms in block 115
Block first atom: 7242
Blocpdb> 67 atoms in block 116
Block first atom: 7301
Blocpdb> 63 atoms in block 117
Block first atom: 7368
Blocpdb> 65 atoms in block 118
Block first atom: 7431
Blocpdb> 63 atoms in block 119
Block first atom: 7496
Blocpdb> 60 atoms in block 120
Block first atom: 7559
Blocpdb> 66 atoms in block 121
Block first atom: 7619
Blocpdb> 69 atoms in block 122
Block first atom: 7685
Blocpdb> 66 atoms in block 123
Block first atom: 7754
Blocpdb> 58 atoms in block 124
Block first atom: 7820
Blocpdb> 69 atoms in block 125
Block first atom: 7878
Blocpdb> 68 atoms in block 126
Block first atom: 7947
Blocpdb> 64 atoms in block 127
Block first atom: 8015
Blocpdb> 53 atoms in block 128
Block first atom: 8079
Blocpdb> 63 atoms in block 129
Block first atom: 8132
Blocpdb> 75 atoms in block 130
Block first atom: 8195
Blocpdb> 62 atoms in block 131
Block first atom: 8270
Blocpdb> 68 atoms in block 132
Block first atom: 8332
Blocpdb> 65 atoms in block 133
Block first atom: 8400
Blocpdb> 57 atoms in block 134
Block first atom: 8465
Blocpdb> 63 atoms in block 135
Block first atom: 8522
Blocpdb> 63 atoms in block 136
Block first atom: 8585
Blocpdb> 61 atoms in block 137
Block first atom: 8648
Blocpdb> 56 atoms in block 138
Block first atom: 8709
Blocpdb> 62 atoms in block 139
Block first atom: 8765
Blocpdb> 58 atoms in block 140
Block first atom: 8827
Blocpdb> 58 atoms in block 141
Block first atom: 8885
Blocpdb> 69 atoms in block 142
Block first atom: 8943
Blocpdb> 71 atoms in block 143
Block first atom: 9012
Blocpdb> 64 atoms in block 144
Block first atom: 9083
Blocpdb> 68 atoms in block 145
Block first atom: 9147
Blocpdb> 65 atoms in block 146
Block first atom: 9215
Blocpdb> 66 atoms in block 147
Block first atom: 9280
Blocpdb> 56 atoms in block 148
Block first atom: 9346
Blocpdb> 60 atoms in block 149
Block first atom: 9402
Blocpdb> 63 atoms in block 150
Block first atom: 9462
Blocpdb> 61 atoms in block 151
Block first atom: 9525
Blocpdb> 62 atoms in block 152
Block first atom: 9586
Blocpdb> 68 atoms in block 153
Block first atom: 9648
Blocpdb> 69 atoms in block 154
Block first atom: 9716
Blocpdb> 64 atoms in block 155
Block first atom: 9785
Blocpdb> 69 atoms in block 156
Block first atom: 9849
Blocpdb> 64 atoms in block 157
Block first atom: 9918
Blocpdb> 66 atoms in block 158
Block first atom: 9982
Blocpdb> 60 atoms in block 159
Block first atom: 10048
Blocpdb> 67 atoms in block 160
Block first atom: 10108
Blocpdb> 63 atoms in block 161
Block first atom: 10175
Blocpdb> 62 atoms in block 162
Block first atom: 10238
Blocpdb> 76 atoms in block 163
Block first atom: 10300
Blocpdb> 68 atoms in block 164
Block first atom: 10376
Blocpdb> 49 atoms in block 165
Block first atom: 10444
Blocpdb> 63 atoms in block 166
Block first atom: 10493
Blocpdb> 35 atoms in block 167
Block first atom: 10556
Blocpdb> 69 atoms in block 168
Block first atom: 10591
Blocpdb> 65 atoms in block 169
Block first atom: 10660
Blocpdb> 67 atoms in block 170
Block first atom: 10725
Blocpdb> 56 atoms in block 171
Block first atom: 10792
Blocpdb> 64 atoms in block 172
Block first atom: 10848
Blocpdb> 70 atoms in block 173
Block first atom: 10912
Blocpdb> 72 atoms in block 174
Block first atom: 10982
Blocpdb> 62 atoms in block 175
Block first atom: 11054
Blocpdb> 70 atoms in block 176
Block first atom: 11116
Blocpdb> 61 atoms in block 177
Block first atom: 11186
Blocpdb> 67 atoms in block 178
Block first atom: 11247
Blocpdb> 57 atoms in block 179
Block first atom: 11314
Blocpdb> 64 atoms in block 180
Block first atom: 11371
Blocpdb> 72 atoms in block 181
Block first atom: 11435
Blocpdb> 49 atoms in block 182
Block first atom: 11507
Blocpdb> 67 atoms in block 183
Block first atom: 11556
Blocpdb> 60 atoms in block 184
Block first atom: 11622
Blocpdb> 184 blocks.
Blocpdb> At most, 76 atoms in each of them.
Blocpdb> At least, 35 atoms in each of them.
Blocpdb> Normal end of Blocpdb.
Diagrtb> Memory allocation for Prepmat.
Diagrtb> Memory allocation for RTB.
Diagrtb> Memory allocation for Diagstd.
Diagrtb> Memory allocation for RTB_to_modes.
Prepmat> Entering in.
Prepmat> Rewriting of the matrix begins.
Prepmat> 4469884 matrix lines read.
Prepmat> Matrix order = 35046
Prepmat> Matrix trace = 9778440.0000
Prepmat> Last element read: 35046 35046 305.7857
Prepmat> 17021 lines saved.
Prepmat> 15620 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: 11682
RTB> Total mass = 11682.0000
RTB> Number of atoms found in matrix: 11682
RTB> Number of blocks = 184
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 202776.0820
RTB> 47640 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 = 1104
Diagstd> Nb of non-zero elements: 47640
Diagstd> Projected matrix trace = 202776.0820
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1104 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 202776.0820
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 0.1329805 0.1812469 0.2896540 0.3053087
0.5180189 0.7028342 0.7133143 1.2551277 1.2607119
1.5475537 1.5891377 1.8970697 2.2279419 2.2799703
2.4633633 3.2336068 3.2569968 3.8723797 4.0702779
4.7090343 5.0400532 5.2301550 5.3138901 5.9355186
6.2740489 6.7630182 6.9896625 7.3890419 7.5130658
8.0845509 8.4261569 8.7860069 8.9403496 9.0389761
10.0564688 10.4438065 10.5035455 10.8875626 11.8122325
12.1241842 12.2255194 12.8441639 13.2803077 13.3775065
13.6683258 14.1892553 14.3574191 14.7713355 15.0917026
16.0069208 16.4930030 17.0915507 17.4041757 17.6909021
17.9942175 19.1730185 19.4867898 20.3445038 20.9626885
20.9886231 21.4609066 21.8290791 22.1420710 22.5050853
23.2737499 23.4824439 24.8388819 25.0196701 25.3793105
26.6260574 27.2394015 27.5590690 27.9069553 28.4033389
28.9697147 29.3663801 29.6716756 30.2480496 30.9257109
31.3543217 31.8313458 32.2318228 32.3789674 32.5397422
33.8897524 34.0312039 34.1373218 34.8079694 35.1756024
35.5919783 36.0898466 36.4279393 36.5127417 37.0387322
37.5172633 38.0743700 38.3535390 38.7080327 39.2839701
40.0850828
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034326 0.0034329 0.0034332 0.0034335 0.0034339
0.0034342 39.5994636 46.2307061 58.4433375 60.0018813
78.1570369 91.0377966 91.7140245 121.6575970 121.9279340
135.0884250 136.8913622 149.5673945 162.0866382 163.9682934
170.4352871 195.2715087 195.9764757 213.6900226 219.0823089
235.6466156 243.7882897 248.3433637 250.3234676 264.5602632
272.0002040 282.4005623 287.0935156 295.1816425 297.6486217
308.7615624 315.2173054 321.8778191 324.6927056 326.4787353
344.3642308 350.9333872 351.9356333 358.3113898 373.2168767
378.1129425 379.6898077 389.1779262 395.7303411 397.1758785
401.4698551 409.0487609 411.4655395 417.3545583 421.8561641
434.4593800 441.0066613 448.9376344 453.0248335 456.7412848
460.6401224 475.4890569 479.3640165 489.8000568 497.1858626
497.4933211 503.0594506 507.3562186 510.9805859 515.1522631
523.8759506 526.2194866 541.2043783 543.1703678 547.0602881
560.3362413 566.7533040 570.0691662 573.6559583 578.7353069
584.4769514 588.4647981 591.5157543 597.2332368 603.8862293
608.0565698 612.6645900 616.5065766 617.9122112 619.4444048
632.1635893 633.4815010 634.4684100 640.6703484 644.0447617
647.8453478 652.3607127 655.4092742 656.1717108 660.8811075
665.1366151 670.0568379 672.5088470 675.6096281 680.6172722
687.5221159
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 11682
Rtb_to_modes> Number of blocs = 184
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: 9.9923E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9937E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9955E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9976E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9994E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.1330
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.1812
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.2897
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.3053
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.5180
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.7028
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.7133
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 1.255
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 1.261
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 1.548
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 1.589
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.897
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 2.228
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 2.280
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 2.463
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 3.234
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 3.257
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 3.872
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 4.070
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 4.709
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 5.040
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 5.230
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 5.314
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 5.936
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 6.274
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 6.763
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 6.990
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 7.389
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 7.513
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 8.085
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 8.426
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 8.786
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 8.940
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 9.039
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 10.06
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 10.44
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 10.50
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 10.89
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 11.81
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 12.12
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 12.23
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 12.84
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 13.28
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 13.38
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 13.67
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 14.19
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 14.36
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 14.77
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 15.09
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 16.01
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 16.49
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 17.09
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 17.40
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 17.69
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 17.99
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 19.17
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 19.49
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 20.34
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 20.96
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 20.99
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 21.46
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 21.83
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 22.14
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 22.51
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 23.27
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 23.48
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 24.84
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 25.02
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 25.38
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 26.63
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 27.24
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 27.56
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 27.91
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 28.40
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 28.97
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 29.37
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 29.67
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 30.25
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 30.93
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 31.35
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 31.83
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 32.23
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 32.38
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 32.54
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 33.89
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 34.03
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 34.14
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 34.81
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 35.18
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 35.59
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 36.09
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 36.43
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 36.51
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 37.04
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 37.52
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 38.07
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 38.35
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 38.71
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 39.28
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 40.09
Rtb_to_modes> 106 vectors, with 1104 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00000 1.00000 1.00000 1.00001
1.00000 1.00000 0.99999 1.00001 1.00000
0.99998 0.99999 1.00001 1.00003 0.99999
1.00000 0.99999 0.99996 0.99999 0.99999
1.00001 1.00003 1.00000 0.99998 1.00000
1.00000 1.00000 0.99999 1.00000 0.99999
0.99999 0.99998 0.99999 1.00001 1.00001
0.99998 1.00000 1.00000 0.99999 1.00002
1.00002 0.99998 1.00000 1.00002 1.00000
0.99999 1.00001 1.00001 1.00001 1.00001
1.00000 1.00001 1.00000 1.00001 1.00000
0.99999 1.00000 1.00001 1.00000 1.00000
1.00001 1.00000 1.00000 1.00001 1.00003
0.99999 1.00000 1.00000 1.00001 0.99999
0.99999 1.00001 0.99999 1.00000 1.00000
1.00001 0.99999 1.00000 1.00002 1.00000
1.00000 1.00000 1.00000 1.00002 0.99998
0.99999 1.00001 0.99999 1.00001 1.00002
1.00000 0.99999 1.00000 1.00000 0.99999
1.00000 0.99998 1.00001 1.00001 1.00000
1.00001 1.00000 1.00000 1.00000 0.99999
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 210276 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00000 1.00000 1.00000 1.00001
1.00000 1.00000 0.99999 1.00001 1.00000
0.99998 0.99999 1.00001 1.00003 0.99999
1.00000 0.99999 0.99996 0.99999 0.99999
1.00001 1.00003 1.00000 0.99998 1.00000
1.00000 1.00000 0.99999 1.00000 0.99999
0.99999 0.99998 0.99999 1.00001 1.00001
0.99998 1.00000 1.00000 0.99999 1.00002
1.00002 0.99998 1.00000 1.00002 1.00000
0.99999 1.00001 1.00001 1.00001 1.00001
1.00000 1.00001 1.00000 1.00001 1.00000
0.99999 1.00000 1.00001 1.00000 1.00000
1.00001 1.00000 1.00000 1.00001 1.00003
0.99999 1.00000 1.00000 1.00001 0.99999
0.99999 1.00001 0.99999 1.00000 1.00000
1.00001 0.99999 1.00000 1.00002 1.00000
1.00000 1.00000 1.00000 1.00002 0.99998
0.99999 1.00001 0.99999 1.00001 1.00002
1.00000 0.99999 1.00000 1.00000 0.99999
1.00000 0.99998 1.00001 1.00001 1.00000
1.00001 1.00000 1.00000 1.00000 0.99999
1.00000
Orthogonality of first eigenvectors (zero expected):
Vector 2:-0.000
Vector 3:-0.000-0.000
Vector 4: 0.000-0.000 0.000
Vector 5: 0.000-0.000 0.000-0.000
Vector 6:-0.000 0.000-0.000-0.000-0.000
Vector 7: 0.000-0.000 0.000 0.000 0.000 0.000
Vector 8: 0.000-0.000-0.000-0.000-0.000-0.000 0.000
Vector 9:-0.000-0.000 0.000-0.000 0.000-0.000-0.000-0.000
Vector 10:-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2403031259171421164.eigenfacs
Openam> file on opening on unit 10:
2403031259171421164.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403031259171421164.atom
Openam> file on opening on unit 11:
2403031259171421164.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 = 1462
First residue number = 27
Last residue number = 155
Number of atoms found = 11682
Mean number per residue = 8.0
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9923E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9937E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9955E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9976E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9994E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1330
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1812
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2897
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3053
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5180
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7028
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7133
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 1.255
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 1.261
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 1.548
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 1.589
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.897
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 2.228
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 2.280
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 2.463
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 3.234
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 3.257
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 3.872
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 4.070
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 4.709
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 5.040
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 5.230
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 5.314
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 5.936
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 6.274
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 6.763
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 6.990
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 7.389
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 7.513
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 8.085
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 8.426
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 8.786
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 8.940
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 9.039
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 10.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 10.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 10.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 10.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 11.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 12.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 12.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 12.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 13.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 13.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 13.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 14.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 14.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 14.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 15.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 16.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 16.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 17.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 17.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 17.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 17.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 19.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 19.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 20.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 20.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 20.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 21.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 21.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 22.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 22.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 23.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 23.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 24.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 25.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 25.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 26.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 27.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 27.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 27.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 28.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 28.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 29.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 29.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 30.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 30.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 31.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 31.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 32.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 32.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 32.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 33.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 34.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 34.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 34.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 35.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 35.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 36.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 36.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 36.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 37.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 37.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 38.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 38.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 38.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 39.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 40.09
Bfactors> 106 vectors, 35046 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 : 0.133000
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= 0.689 for 1462 C-alpha atoms.
Bfactors> = 0.047 +/- 0.04
Bfactors> = 53.720 +/- 20.56
Bfactors> Shiftng-fct= 53.674
Bfactors> Scaling-fct= 515.447
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403031259171421164 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=0
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=100
2403031259171421164.eigenfacs
2403031259171421164.atom
making animated gifs
11 models are in 2403031259171421164.7.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 2403031259171421164.7.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 2403031259171421164.7.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 2403031259171421164 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=0
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=100
2403031259171421164.eigenfacs
2403031259171421164.atom
making animated gifs
11 models are in 2403031259171421164.8.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 2403031259171421164.8.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 2403031259171421164.8.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 2403031259171421164 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=0
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=100
2403031259171421164.eigenfacs
2403031259171421164.atom
making animated gifs
11 models are in 2403031259171421164.9.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 2403031259171421164.9.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 2403031259171421164.9.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 2403031259171421164 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=0
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=100
2403031259171421164.eigenfacs
2403031259171421164.atom
making animated gifs
11 models are in 2403031259171421164.10.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 2403031259171421164.10.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 2403031259171421164.10.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 2403031259171421164 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=-20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=0
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=20
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=40
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=60
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=80
2403031259171421164.eigenfacs
2403031259171421164.atom
calculating perturbed structure for DQ=100
2403031259171421164.eigenfacs
2403031259171421164.atom
making animated gifs
11 models are in 2403031259171421164.11.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 2403031259171421164.11.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 2403031259171421164.11.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
2403031259171421164.10.pdb
2403031259171421164.11.pdb
2403031259171421164.7.pdb
2403031259171421164.8.pdb
2403031259171421164.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 1m3.314s
user 1m3.106s
sys 0m0.208s
../../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: 2403031259171421164.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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