*** 8GY6 SARS-CoV-2 RDRP with gossypol binding ***
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 = 2404192014051304614.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 2404192014051304614.atom to be opened.
Openam> File opened: 2404192014051304614.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 = 1071
First residue number = 31
Last residue number = 132
Number of atoms found = 8511
Mean number per residue = 7.9
Pdbmat> Coordinate statistics:
= 77.220331 +/- 15.686011 From: 39.987000 To: 112.503000
= 77.055211 +/- 18.595246 From: 36.471000 To: 118.845000
= 78.566643 +/- 20.538211 From: 26.503000 To: 126.719000
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 0.9962 % Filled.
Pdbmat> 3247405 non-zero elements.
Pdbmat> 355206 atom-atom interactions.
Pdbmat> Number per atom= 83.47 +/- 21.65
Maximum number = 134
Minimum number = 19
Pdbmat> Matrix trace = 7.104120E+06
Pdbmat> Larger element = 518.684
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
1071 non-zero elements, NRBL set to 6
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 = 2404192014051304614.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 6
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 2404192014051304614.atom to be opened.
Openam> file on opening on unit 11:
2404192014051304614.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 8511 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 6 residue(s) per block.
Blocpdb> 1071 residues.
Blocpdb> 54 atoms in block 1
Block first atom: 1
Blocpdb> 52 atoms in block 2
Block first atom: 55
Blocpdb> 45 atoms in block 3
Block first atom: 107
Blocpdb> 17 atoms in block 4
Block first atom: 152
Blocpdb> 41 atoms in block 5
Block first atom: 169
Blocpdb> 53 atoms in block 6
Block first atom: 210
Blocpdb> 51 atoms in block 7
Block first atom: 263
Blocpdb> 47 atoms in block 8
Block first atom: 314
Blocpdb> 39 atoms in block 9
Block first atom: 361
Blocpdb> 18 atoms in block 10
Block first atom: 400
Blocpdb> 48 atoms in block 11
Block first atom: 418
Blocpdb> 54 atoms in block 12
Block first atom: 466
Blocpdb> 48 atoms in block 13
Block first atom: 520
Blocpdb> 53 atoms in block 14
Block first atom: 568
Blocpdb> 42 atoms in block 15
Block first atom: 621
Blocpdb> 49 atoms in block 16
Block first atom: 663
Blocpdb> 47 atoms in block 17
Block first atom: 712
Blocpdb> 56 atoms in block 18
Block first atom: 759
Blocpdb> 62 atoms in block 19
Block first atom: 815
Blocpdb> 47 atoms in block 20
Block first atom: 877
Blocpdb> 51 atoms in block 21
Block first atom: 924
Blocpdb> 50 atoms in block 22
Block first atom: 975
Blocpdb> 46 atoms in block 23
Block first atom: 1025
Blocpdb> 46 atoms in block 24
Block first atom: 1071
Blocpdb> 44 atoms in block 25
Block first atom: 1117
Blocpdb> 41 atoms in block 26
Block first atom: 1161
Blocpdb> 49 atoms in block 27
Block first atom: 1202
Blocpdb> 57 atoms in block 28
Block first atom: 1251
Blocpdb> 47 atoms in block 29
Block first atom: 1308
Blocpdb> 35 atoms in block 30
Block first atom: 1355
Blocpdb> 47 atoms in block 31
Block first atom: 1390
Blocpdb> 49 atoms in block 32
Block first atom: 1437
Blocpdb> 49 atoms in block 33
Block first atom: 1486
Blocpdb> 40 atoms in block 34
Block first atom: 1535
Blocpdb> 48 atoms in block 35
Block first atom: 1575
Blocpdb> 52 atoms in block 36
Block first atom: 1623
Blocpdb> 59 atoms in block 37
Block first atom: 1675
Blocpdb> 55 atoms in block 38
Block first atom: 1734
Blocpdb> 55 atoms in block 39
Block first atom: 1789
Blocpdb> 66 atoms in block 40
Block first atom: 1844
Blocpdb> 53 atoms in block 41
Block first atom: 1910
Blocpdb> 43 atoms in block 42
Block first atom: 1963
Blocpdb> 51 atoms in block 43
Block first atom: 2006
Blocpdb> 45 atoms in block 44
Block first atom: 2057
Blocpdb> 50 atoms in block 45
Block first atom: 2102
Blocpdb> 42 atoms in block 46
Block first atom: 2152
Blocpdb> 50 atoms in block 47
Block first atom: 2194
Blocpdb> 44 atoms in block 48
Block first atom: 2244
Blocpdb> 42 atoms in block 49
Block first atom: 2288
Blocpdb> 61 atoms in block 50
Block first atom: 2330
Blocpdb> 45 atoms in block 51
Block first atom: 2391
Blocpdb> 47 atoms in block 52
Block first atom: 2436
Blocpdb> 45 atoms in block 53
Block first atom: 2483
Blocpdb> 49 atoms in block 54
Block first atom: 2528
Blocpdb> 43 atoms in block 55
Block first atom: 2577
Blocpdb> 36 atoms in block 56
Block first atom: 2620
Blocpdb> 51 atoms in block 57
Block first atom: 2656
Blocpdb> 42 atoms in block 58
Block first atom: 2707
Blocpdb> 43 atoms in block 59
Block first atom: 2749
Blocpdb> 48 atoms in block 60
Block first atom: 2792
Blocpdb> 47 atoms in block 61
Block first atom: 2840
Blocpdb> 55 atoms in block 62
Block first atom: 2887
Blocpdb> 48 atoms in block 63
Block first atom: 2942
Blocpdb> 41 atoms in block 64
Block first atom: 2990
Blocpdb> 58 atoms in block 65
Block first atom: 3031
Blocpdb> 45 atoms in block 66
Block first atom: 3089
Blocpdb> 44 atoms in block 67
Block first atom: 3134
Blocpdb> 63 atoms in block 68
Block first atom: 3178
Blocpdb> 44 atoms in block 69
Block first atom: 3241
Blocpdb> 55 atoms in block 70
Block first atom: 3285
Blocpdb> 45 atoms in block 71
Block first atom: 3340
Blocpdb> 58 atoms in block 72
Block first atom: 3385
Blocpdb> 38 atoms in block 73
Block first atom: 3443
Blocpdb> 44 atoms in block 74
Block first atom: 3481
Blocpdb> 47 atoms in block 75
Block first atom: 3525
Blocpdb> 46 atoms in block 76
Block first atom: 3572
Blocpdb> 52 atoms in block 77
Block first atom: 3618
Blocpdb> 54 atoms in block 78
Block first atom: 3670
Blocpdb> 52 atoms in block 79
Block first atom: 3724
Blocpdb> 48 atoms in block 80
Block first atom: 3776
Blocpdb> 50 atoms in block 81
Block first atom: 3824
Blocpdb> 47 atoms in block 82
Block first atom: 3874
Blocpdb> 48 atoms in block 83
Block first atom: 3921
Blocpdb> 49 atoms in block 84
Block first atom: 3969
Blocpdb> 36 atoms in block 85
Block first atom: 4018
Blocpdb> 42 atoms in block 86
Block first atom: 4054
Blocpdb> 58 atoms in block 87
Block first atom: 4096
Blocpdb> 48 atoms in block 88
Block first atom: 4154
Blocpdb> 37 atoms in block 89
Block first atom: 4202
Blocpdb> 40 atoms in block 90
Block first atom: 4239
Blocpdb> 46 atoms in block 91
Block first atom: 4279
Blocpdb> 57 atoms in block 92
Block first atom: 4325
Blocpdb> 47 atoms in block 93
Block first atom: 4382
Blocpdb> 50 atoms in block 94
Block first atom: 4429
Blocpdb> 54 atoms in block 95
Block first atom: 4479
Blocpdb> 45 atoms in block 96
Block first atom: 4533
Blocpdb> 51 atoms in block 97
Block first atom: 4578
Blocpdb> 39 atoms in block 98
Block first atom: 4629
Blocpdb> 50 atoms in block 99
Block first atom: 4668
Blocpdb> 47 atoms in block 100
Block first atom: 4718
Blocpdb> 55 atoms in block 101
Block first atom: 4765
Blocpdb> 44 atoms in block 102
Block first atom: 4820
Blocpdb> 44 atoms in block 103
Block first atom: 4864
Blocpdb> 41 atoms in block 104
Block first atom: 4908
Blocpdb> 37 atoms in block 105
Block first atom: 4949
Blocpdb> 37 atoms in block 106
Block first atom: 4986
Blocpdb> 43 atoms in block 107
Block first atom: 5023
Blocpdb> 47 atoms in block 108
Block first atom: 5066
Blocpdb> 42 atoms in block 109
Block first atom: 5113
Blocpdb> 42 atoms in block 110
Block first atom: 5155
Blocpdb> 42 atoms in block 111
Block first atom: 5197
Blocpdb> 55 atoms in block 112
Block first atom: 5239
Blocpdb> 59 atoms in block 113
Block first atom: 5294
Blocpdb> 56 atoms in block 114
Block first atom: 5353
Blocpdb> 49 atoms in block 115
Block first atom: 5409
Blocpdb> 52 atoms in block 116
Block first atom: 5458
Blocpdb> 61 atoms in block 117
Block first atom: 5510
Blocpdb> 44 atoms in block 118
Block first atom: 5571
Blocpdb> 41 atoms in block 119
Block first atom: 5615
Blocpdb> 49 atoms in block 120
Block first atom: 5656
Blocpdb> 39 atoms in block 121
Block first atom: 5705
Blocpdb> 51 atoms in block 122
Block first atom: 5744
Blocpdb> 54 atoms in block 123
Block first atom: 5795
Blocpdb> 48 atoms in block 124
Block first atom: 5849
Blocpdb> 50 atoms in block 125
Block first atom: 5897
Blocpdb> 48 atoms in block 126
Block first atom: 5947
Blocpdb> 47 atoms in block 127
Block first atom: 5995
Blocpdb> 48 atoms in block 128
Block first atom: 6042
Blocpdb> 42 atoms in block 129
Block first atom: 6090
Blocpdb> 58 atoms in block 130
Block first atom: 6132
Blocpdb> 47 atoms in block 131
Block first atom: 6190
Blocpdb> 38 atoms in block 132
Block first atom: 6237
Blocpdb> 47 atoms in block 133
Block first atom: 6275
Blocpdb> 42 atoms in block 134
Block first atom: 6322
Blocpdb> 52 atoms in block 135
Block first atom: 6364
Blocpdb> 46 atoms in block 136
Block first atom: 6416
Blocpdb> 48 atoms in block 137
Block first atom: 6462
Blocpdb> 51 atoms in block 138
Block first atom: 6510
Blocpdb> 56 atoms in block 139
Block first atom: 6561
Blocpdb> 57 atoms in block 140
Block first atom: 6617
Blocpdb> 35 atoms in block 141
Block first atom: 6674
Blocpdb> 58 atoms in block 142
Block first atom: 6709
Blocpdb> 57 atoms in block 143
Block first atom: 6767
Blocpdb> 49 atoms in block 144
Block first atom: 6824
Blocpdb> 31 atoms in block 145
Block first atom: 6873
Blocpdb> 42 atoms in block 146
Block first atom: 6904
Blocpdb> 42 atoms in block 147
Block first atom: 6946
Blocpdb> 50 atoms in block 148
Block first atom: 6988
Blocpdb> 48 atoms in block 149
Block first atom: 7038
Blocpdb> 45 atoms in block 150
Block first atom: 7086
Blocpdb> 38 atoms in block 151
Block first atom: 7131
Blocpdb> 44 atoms in block 152
Block first atom: 7169
Blocpdb> 42 atoms in block 153
Block first atom: 7213
Blocpdb> 44 atoms in block 154
Block first atom: 7255
Blocpdb> 50 atoms in block 155
Block first atom: 7299
Blocpdb> 50 atoms in block 156
Block first atom: 7349
Blocpdb> 4 atoms in block 157
Block first atom: 7399
Blocpdb> 48 atoms in block 158
Block first atom: 7403
Blocpdb> 53 atoms in block 159
Block first atom: 7451
Blocpdb> 44 atoms in block 160
Block first atom: 7504
Blocpdb> 47 atoms in block 161
Block first atom: 7548
Blocpdb> 45 atoms in block 162
Block first atom: 7595
Blocpdb> 42 atoms in block 163
Block first atom: 7640
Blocpdb> 51 atoms in block 164
Block first atom: 7682
Blocpdb> 29 atoms in block 165
Block first atom: 7733
Blocpdb> 47 atoms in block 166
Block first atom: 7762
Blocpdb> 41 atoms in block 167
Block first atom: 7809
Blocpdb> 47 atoms in block 168
Block first atom: 7850
Blocpdb> 47 atoms in block 169
Block first atom: 7897
Blocpdb> 51 atoms in block 170
Block first atom: 7944
Blocpdb> 48 atoms in block 171
Block first atom: 7995
Blocpdb> 46 atoms in block 172
Block first atom: 8043
Blocpdb> 47 atoms in block 173
Block first atom: 8089
Blocpdb> 47 atoms in block 174
Block first atom: 8136
Blocpdb> 14 atoms in block 175
Block first atom: 8183
Blocpdb> 42 atoms in block 176
Block first atom: 8197
Blocpdb> 50 atoms in block 177
Block first atom: 8239
Blocpdb> 46 atoms in block 178
Block first atom: 8289
Blocpdb> 45 atoms in block 179
Block first atom: 8335
Blocpdb> 38 atoms in block 180
Block first atom: 8380
Blocpdb> 44 atoms in block 181
Block first atom: 8418
Blocpdb> 23 atoms in block 182
Block first atom: 8462
Blocpdb> 27 atoms in block 183
Block first atom: 8484
Blocpdb> 183 blocks.
Blocpdb> At most, 66 atoms in each of them.
Blocpdb> At least, 4 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> 3247588 matrix lines read.
Prepmat> Matrix order = 25533
Prepmat> Matrix trace = 7104120.0000
Prepmat> Last element read: 25533 25533 67.4753
Prepmat> 16837 lines saved.
Prepmat> 15320 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: 8511
RTB> Total mass = 8511.0000
RTB> Number of atoms found in matrix: 8511
RTB> Number of blocks = 183
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 198883.4932
RTB> 51831 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 = 1098
Diagstd> Nb of non-zero elements: 51831
Diagstd> Projected matrix trace = 198883.4932
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1098 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 198883.4932
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 0.2610251 0.5907021 0.7586097 0.9473621
1.4032352 1.6187666 1.8894675 2.1871881 2.4388454
2.6992203 3.5517104 3.7839970 4.3566784 4.4378849
4.6799498 5.2033358 5.2078564 5.8352088 6.1567464
6.6684067 7.0600545 7.3518016 7.9556504 8.1957709
8.4877173 9.3002192 9.5694006 10.1509330 10.7860202
10.9507875 11.0568331 11.7611579 12.2969975 12.9897313
13.2441296 13.5790562 13.9829812 14.2125620 14.7746561
15.4281490 15.5427843 15.8284099 16.6419775 17.2525527
17.7354268 18.3987111 18.6094118 18.8886880 19.3985211
19.7359370 20.1529936 20.4789103 20.7948592 21.6349182
21.7417682 22.4815033 23.0545112 23.1355099 23.3911371
23.6975927 24.1878184 24.7766997 24.9952877 25.4521445
25.8488344 26.2163729 26.2922403 26.8222877 27.2231919
27.5503720 28.5182543 28.6543438 29.1283000 29.8571155
30.1713644 30.3589306 30.4295851 30.7294054 31.2476128
31.9055447 32.9726161 33.1343504 33.8099008 34.1657133
34.7025389 35.1833715 35.3122132 35.7340326 36.1403198
36.5981365 36.9469427 37.3776627 37.6210291 37.8188392
38.1936390 38.6576432 39.1676940 39.4151626 39.6685299
40.0267475
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034313 0.0034331 0.0034337 0.0034337 0.0034338
0.0034342 55.4799974 83.4602202 94.5811237 105.6947200
128.6354041 138.1616137 149.2674102 160.5973402 169.5849935
178.4080485 204.6510865 211.2373313 226.6590334 228.7616912
234.9177750 247.7058182 247.8133975 262.3152140 269.4454853
280.4182788 288.5355353 294.4368545 306.2902175 310.8781404
316.3666781 331.1630492 335.9213825 345.9778219 356.6365870
359.3502538 361.0860058 372.4091303 380.7981440 391.3770585
395.1909511 400.1566814 406.0646347 409.3845671 417.4014661
426.5325626 428.1142559 432.0300186 442.9938996 451.0471698
457.3156904 465.7887345 468.4482315 471.9502021 478.2771041
482.4187238 487.4892732 491.4153314 495.1916042 505.0948138
506.3405526 514.8822911 521.4026563 522.3177901 525.1954410
528.6246320 534.0644004 540.5265227 542.9056362 547.8447070
552.0974772 556.0086944 556.8126287 562.3972501 566.5846479
569.9792088 579.9048611 581.2868709 586.0745326 593.3612820
596.4757000 598.3268809 599.0227209 601.9665495 607.0209817
613.3782359 623.5510050 625.0784271 631.4183928 634.7321936
639.6993436 644.1158810 645.2941820 649.1368963 652.8167303
656.9385784 660.0617007 663.8979848 666.0558024 667.8045558
671.1055030 675.1697359 679.6092506 681.7528173 683.9405183
687.0216623
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 8511
Rtb_to_modes> Number of blocs = 183
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: 9.9843E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9947E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9982E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9988E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9993E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.2610
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.5907
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.7586
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.9474
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 1.403
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.619
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 1.889
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 2.187
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 2.439
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 2.699
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 3.552
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 3.784
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 4.357
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 4.438
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 4.680
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 5.203
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 5.208
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 5.835
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 6.157
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 6.668
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 7.060
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 7.352
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 7.956
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 8.196
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 8.488
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 9.300
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 9.569
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 10.15
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 10.79
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 10.95
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 11.06
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 11.76
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 12.30
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 12.99
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 13.24
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 13.58
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 13.98
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 14.21
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 14.77
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 15.43
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 15.54
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 15.83
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 16.64
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 17.25
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 17.74
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 18.40
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 18.61
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 18.89
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 19.40
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 19.74
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 20.15
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 20.48
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 20.79
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 21.63
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 21.74
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 22.48
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 23.05
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 23.14
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 23.39
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 23.70
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 24.19
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 24.78
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 25.00
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 25.45
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 25.85
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 26.22
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 26.29
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 26.82
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 27.22
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 27.55
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 28.52
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 28.65
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 29.13
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 29.86
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 30.17
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 30.36
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 30.43
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 30.73
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 31.25
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 31.91
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 32.97
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 33.13
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 33.81
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 34.17
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 34.70
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 35.18
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 35.31
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 35.73
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 36.14
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 36.60
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 36.95
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 37.38
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 37.62
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 37.82
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 38.19
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 38.66
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 39.17
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 39.42
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 39.67
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 40.03
Rtb_to_modes> 106 vectors, with 1098 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99998 1.00000 1.00000 1.00000 1.00000
1.00000 1.00002 0.99998 0.99996 1.00002
1.00002 0.99997 0.99998 0.99999 1.00002
0.99998 0.99998 1.00001 0.99999 0.99998
1.00001 0.99998 1.00000 0.99999 1.00001
1.00001 1.00003 0.99999 1.00000 1.00000
0.99999 0.99999 1.00002 1.00001 0.99999
1.00000 0.99997 1.00001 1.00000 0.99999
1.00000 1.00000 1.00000 0.99999 1.00001
1.00000 0.99999 1.00000 0.99997 1.00000
1.00000 1.00000 0.99999 1.00001 0.99999
1.00003 0.99999 0.99998 1.00001 1.00001
1.00000 1.00001 1.00001 1.00000 0.99999
1.00002 1.00000 1.00001 1.00002 0.99998
1.00002 1.00000 0.99999 0.99999 1.00001
1.00002 0.99999 1.00001 1.00000 1.00001
1.00000 1.00002 0.99998 1.00000 1.00001
1.00000 1.00002 1.00000 0.99999 0.99998
1.00000 0.99999 1.00000 1.00000 1.00001
0.99999 1.00000 0.99999 0.99998 0.99999
0.99999 1.00001 1.00001 1.00000 0.99999
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 153198 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99998 1.00000 1.00000 1.00000 1.00000
1.00000 1.00002 0.99998 0.99996 1.00002
1.00002 0.99997 0.99998 0.99999 1.00002
0.99998 0.99998 1.00001 0.99999 0.99998
1.00001 0.99998 1.00000 0.99999 1.00001
1.00001 1.00003 0.99999 1.00000 1.00000
0.99999 0.99999 1.00002 1.00001 0.99999
1.00000 0.99997 1.00001 1.00000 0.99999
1.00000 1.00000 1.00000 0.99999 1.00001
1.00000 0.99999 1.00000 0.99997 1.00000
1.00000 1.00000 0.99999 1.00001 0.99999
1.00003 0.99999 0.99998 1.00001 1.00001
1.00000 1.00001 1.00001 1.00000 0.99999
1.00002 1.00000 1.00001 1.00002 0.99998
1.00002 1.00000 0.99999 0.99999 1.00001
1.00002 0.99999 1.00001 1.00000 1.00001
1.00000 1.00002 0.99998 1.00000 1.00001
1.00000 1.00002 1.00000 0.99999 0.99998
1.00000 0.99999 1.00000 1.00000 1.00001
0.99999 1.00000 0.99999 0.99998 0.99999
0.99999 1.00001 1.00001 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> 2404192014051304614.eigenfacs
Openam> file on opening on unit 10:
2404192014051304614.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2404192014051304614.atom
Openam> file on opening on unit 11:
2404192014051304614.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 = 1071
First residue number = 31
Last residue number = 132
Number of atoms found = 8511
Mean number per residue = 7.9
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9843E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9947E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9982E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9988E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9993E-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: 0.2610
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5907
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7586
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9474
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 1.403
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.619
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 1.889
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 2.187
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 2.439
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 2.699
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 3.552
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 3.784
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 4.357
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 4.438
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 4.680
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 5.203
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 5.208
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 5.835
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 6.157
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 6.668
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 7.060
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 7.352
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 7.956
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 8.196
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 8.488
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 9.300
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 9.569
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 10.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 10.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 10.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 11.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 11.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 12.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 12.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 13.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 13.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 13.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 14.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 14.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 15.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 15.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 15.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 16.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 17.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 17.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 18.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 18.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 18.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 19.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 19.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 20.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 20.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 20.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 21.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 21.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 22.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 23.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 23.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 23.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 23.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 24.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 24.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 25.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 25.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 25.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 26.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 26.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 26.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 27.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 27.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 28.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 28.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 29.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 29.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 30.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 30.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 30.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 30.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 31.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 31.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 32.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 33.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 33.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 34.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 34.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 35.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 35.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 35.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 36.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 36.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 36.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 37.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 37.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 37.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 38.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 38.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 39.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 39.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 39.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 40.03
Bfactors> 106 vectors, 25533 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 : 0.261000
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= 0.538 for 1071 C-alpha atoms.
Bfactors> = 0.032 +/- 0.08
Bfactors> = 193.563 +/- 74.05
Bfactors> Shiftng-fct= 193.531
Bfactors> Scaling-fct= 964.758
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2404192014051304614 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=0
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=100
2404192014051304614.eigenfacs
2404192014051304614.atom
making animated gifs
11 models are in 2404192014051304614.7.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 2404192014051304614.7.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 2404192014051304614.7.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 2404192014051304614 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=0
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=100
2404192014051304614.eigenfacs
2404192014051304614.atom
making animated gifs
11 models are in 2404192014051304614.8.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 2404192014051304614.8.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 2404192014051304614.8.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 2404192014051304614 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=0
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=100
2404192014051304614.eigenfacs
2404192014051304614.atom
making animated gifs
11 models are in 2404192014051304614.9.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 2404192014051304614.9.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 2404192014051304614.9.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 2404192014051304614 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=0
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=100
2404192014051304614.eigenfacs
2404192014051304614.atom
making animated gifs
11 models are in 2404192014051304614.10.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 2404192014051304614.10.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 2404192014051304614.10.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 2404192014051304614 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=-20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=0
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=20
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=40
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=60
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=80
2404192014051304614.eigenfacs
2404192014051304614.atom
calculating perturbed structure for DQ=100
2404192014051304614.eigenfacs
2404192014051304614.atom
making animated gifs
11 models are in 2404192014051304614.11.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 2404192014051304614.11.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 2404192014051304614.11.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
2404192014051304614.10.pdb
2404192014051304614.11.pdb
2404192014051304614.7.pdb
2404192014051304614.8.pdb
2404192014051304614.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m41.561s
user 0m41.443s
sys 0m0.096s
../../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: 2404192014051304614.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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