*** MTB ***
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 = 24021921433894536.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 24021921433894536.atom to be opened.
Openam> File opened: 24021921433894536.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 = 1263
First residue number = 27
Last residue number = 693
Number of atoms found = 11643
Mean number per residue = 9.2
Pdbmat> Coordinate statistics:
= 37.239684 +/- 37.644566 From: -24.206000 To: 120.441000
= -25.809167 +/- 30.770491 From: -107.209000 To: 32.816000
= 14.952400 +/- 18.504549 From: -46.120000 To: 70.415000
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 0.8374 % Filled.
Pdbmat> 5108492 non-zero elements.
Pdbmat> 559936 atom-atom interactions.
Pdbmat> Number per atom= 96.18 +/- 27.39
Maximum number = 161
Minimum number = 10
Pdbmat> Matrix trace = 1.119872E+07
Pdbmat> Larger element = 620.172
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
1263 non-zero elements, NRBL set to 7
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 = 24021921433894536.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 7
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 24021921433894536.atom to be opened.
Openam> file on opening on unit 11:
24021921433894536.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 11643 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 7 residue(s) per block.
Blocpdb> 1263 residues.
Blocpdb> 58 atoms in block 1
Block first atom: 1
Blocpdb> 69 atoms in block 2
Block first atom: 59
Blocpdb> 78 atoms in block 3
Block first atom: 128
Blocpdb> 64 atoms in block 4
Block first atom: 206
Blocpdb> 68 atoms in block 5
Block first atom: 270
Blocpdb> 76 atoms in block 6
Block first atom: 338
Blocpdb> 68 atoms in block 7
Block first atom: 414
Blocpdb> 66 atoms in block 8
Block first atom: 482
Blocpdb> 69 atoms in block 9
Block first atom: 548
Blocpdb> 63 atoms in block 10
Block first atom: 617
Blocpdb> 69 atoms in block 11
Block first atom: 680
Blocpdb> 62 atoms in block 12
Block first atom: 749
Blocpdb> 61 atoms in block 13
Block first atom: 811
Blocpdb> 51 atoms in block 14
Block first atom: 872
Blocpdb> 68 atoms in block 15
Block first atom: 923
Blocpdb> 61 atoms in block 16
Block first atom: 991
Blocpdb> 63 atoms in block 17
Block first atom: 1052
Blocpdb> 66 atoms in block 18
Block first atom: 1115
Blocpdb> 69 atoms in block 19
Block first atom: 1181
Blocpdb> 74 atoms in block 20
Block first atom: 1250
Blocpdb> 71 atoms in block 21
Block first atom: 1324
Blocpdb> 69 atoms in block 22
Block first atom: 1395
Blocpdb> 67 atoms in block 23
Block first atom: 1464
Blocpdb> 68 atoms in block 24
Block first atom: 1531
Blocpdb> 76 atoms in block 25
Block first atom: 1599
Blocpdb> 62 atoms in block 26
Block first atom: 1675
Blocpdb> 62 atoms in block 27
Block first atom: 1737
Blocpdb> 62 atoms in block 28
Block first atom: 1799
Blocpdb> 82 atoms in block 29
Block first atom: 1861
Blocpdb> 79 atoms in block 30
Block first atom: 1943
Blocpdb> 66 atoms in block 31
Block first atom: 2022
Blocpdb> 64 atoms in block 32
Block first atom: 2088
Blocpdb> 67 atoms in block 33
Block first atom: 2152
Blocpdb> 70 atoms in block 34
Block first atom: 2219
Blocpdb> 69 atoms in block 35
Block first atom: 2289
Blocpdb> 67 atoms in block 36
Block first atom: 2358
Blocpdb> 59 atoms in block 37
Block first atom: 2425
Blocpdb> 78 atoms in block 38
Block first atom: 2484
Blocpdb> 73 atoms in block 39
Block first atom: 2562
Blocpdb> 66 atoms in block 40
Block first atom: 2635
Blocpdb> 65 atoms in block 41
Block first atom: 2701
Blocpdb> 59 atoms in block 42
Block first atom: 2766
Blocpdb> 77 atoms in block 43
Block first atom: 2825
Blocpdb> 82 atoms in block 44
Block first atom: 2902
Blocpdb> 67 atoms in block 45
Block first atom: 2984
Blocpdb> 66 atoms in block 46
Block first atom: 3051
Blocpdb> 82 atoms in block 47
Block first atom: 3117
Blocpdb> 71 atoms in block 48
Block first atom: 3199
Blocpdb> 57 atoms in block 49
Block first atom: 3270
Blocpdb> 60 atoms in block 50
Block first atom: 3327
Blocpdb> 75 atoms in block 51
Block first atom: 3387
Blocpdb> 59 atoms in block 52
Block first atom: 3462
Blocpdb> 61 atoms in block 53
Block first atom: 3521
Blocpdb> 71 atoms in block 54
Block first atom: 3582
Blocpdb> 62 atoms in block 55
Block first atom: 3653
Blocpdb> 66 atoms in block 56
Block first atom: 3715
Blocpdb> 64 atoms in block 57
Block first atom: 3781
Blocpdb> 74 atoms in block 58
Block first atom: 3845
Blocpdb> 72 atoms in block 59
Block first atom: 3919
Blocpdb> 66 atoms in block 60
Block first atom: 3991
Blocpdb> 78 atoms in block 61
Block first atom: 4057
Blocpdb> 76 atoms in block 62
Block first atom: 4135
Blocpdb> 63 atoms in block 63
Block first atom: 4211
Blocpdb> 60 atoms in block 64
Block first atom: 4274
Blocpdb> 61 atoms in block 65
Block first atom: 4334
Blocpdb> 74 atoms in block 66
Block first atom: 4395
Blocpdb> 65 atoms in block 67
Block first atom: 4469
Blocpdb> 76 atoms in block 68
Block first atom: 4534
Blocpdb> 67 atoms in block 69
Block first atom: 4610
Blocpdb> 63 atoms in block 70
Block first atom: 4677
Blocpdb> 65 atoms in block 71
Block first atom: 4740
Blocpdb> 62 atoms in block 72
Block first atom: 4805
Blocpdb> 66 atoms in block 73
Block first atom: 4867
Blocpdb> 70 atoms in block 74
Block first atom: 4933
Blocpdb> 76 atoms in block 75
Block first atom: 5003
Blocpdb> 71 atoms in block 76
Block first atom: 5079
Blocpdb> 71 atoms in block 77
Block first atom: 5150
Blocpdb> 83 atoms in block 78
Block first atom: 5221
Blocpdb> 71 atoms in block 79
Block first atom: 5304
Blocpdb> 55 atoms in block 80
Block first atom: 5375
Blocpdb> 67 atoms in block 81
Block first atom: 5430
Blocpdb> 23 atoms in block 82
Block first atom: 5497
Blocpdb> 63 atoms in block 83
Block first atom: 5520
Blocpdb> 68 atoms in block 84
Block first atom: 5583
Blocpdb> 65 atoms in block 85
Block first atom: 5651
Blocpdb> 75 atoms in block 86
Block first atom: 5716
Blocpdb> 68 atoms in block 87
Block first atom: 5791
Blocpdb> 47 atoms in block 88
Block first atom: 5859
Blocpdb> 42 atoms in block 89
Block first atom: 5906
Blocpdb> 47 atoms in block 90
Block first atom: 5948
Blocpdb> 68 atoms in block 91
Block first atom: 5995
Blocpdb> 57 atoms in block 92
Block first atom: 6063
Blocpdb> 62 atoms in block 93
Block first atom: 6120
Blocpdb> 74 atoms in block 94
Block first atom: 6182
Blocpdb> 57 atoms in block 95
Block first atom: 6256
Blocpdb> 64 atoms in block 96
Block first atom: 6313
Blocpdb> 56 atoms in block 97
Block first atom: 6377
Blocpdb> 66 atoms in block 98
Block first atom: 6433
Blocpdb> 63 atoms in block 99
Block first atom: 6499
Blocpdb> 51 atoms in block 100
Block first atom: 6562
Blocpdb> 60 atoms in block 101
Block first atom: 6613
Blocpdb> 84 atoms in block 102
Block first atom: 6673
Blocpdb> 99 atoms in block 103
Block first atom: 6757
Blocpdb> 54 atoms in block 104
Block first atom: 6856
Blocpdb> 67 atoms in block 105
Block first atom: 6910
Blocpdb> 41 atoms in block 106
Block first atom: 6977
Blocpdb> 66 atoms in block 107
Block first atom: 7018
Blocpdb> 75 atoms in block 108
Block first atom: 7084
Blocpdb> 61 atoms in block 109
Block first atom: 7159
Blocpdb> 56 atoms in block 110
Block first atom: 7220
Blocpdb> 51 atoms in block 111
Block first atom: 7276
Blocpdb> 64 atoms in block 112
Block first atom: 7327
Blocpdb> 63 atoms in block 113
Block first atom: 7391
Blocpdb> 55 atoms in block 114
Block first atom: 7454
Blocpdb> 61 atoms in block 115
Block first atom: 7509
Blocpdb> 63 atoms in block 116
Block first atom: 7570
Blocpdb> 68 atoms in block 117
Block first atom: 7633
Blocpdb> 58 atoms in block 118
Block first atom: 7701
Blocpdb> 54 atoms in block 119
Block first atom: 7759
Blocpdb> 63 atoms in block 120
Block first atom: 7813
Blocpdb> 63 atoms in block 121
Block first atom: 7876
Blocpdb> 53 atoms in block 122
Block first atom: 7939
Blocpdb> 59 atoms in block 123
Block first atom: 7992
Blocpdb> 83 atoms in block 124
Block first atom: 8051
Blocpdb> 82 atoms in block 125
Block first atom: 8134
Blocpdb> 54 atoms in block 126
Block first atom: 8216
Blocpdb> 68 atoms in block 127
Block first atom: 8270
Blocpdb> 76 atoms in block 128
Block first atom: 8338
Blocpdb> 69 atoms in block 129
Block first atom: 8414
Blocpdb> 63 atoms in block 130
Block first atom: 8483
Blocpdb> 55 atoms in block 131
Block first atom: 8546
Blocpdb> 65 atoms in block 132
Block first atom: 8601
Blocpdb> 77 atoms in block 133
Block first atom: 8666
Blocpdb> 54 atoms in block 134
Block first atom: 8743
Blocpdb> 57 atoms in block 135
Block first atom: 8797
Blocpdb> 47 atoms in block 136
Block first atom: 8854
Blocpdb> 59 atoms in block 137
Block first atom: 8901
Blocpdb> 46 atoms in block 138
Block first atom: 8960
Blocpdb> 63 atoms in block 139
Block first atom: 9006
Blocpdb> 47 atoms in block 140
Block first atom: 9069
Blocpdb> 57 atoms in block 141
Block first atom: 9116
Blocpdb> 55 atoms in block 142
Block first atom: 9173
Blocpdb> 47 atoms in block 143
Block first atom: 9228
Blocpdb> 56 atoms in block 144
Block first atom: 9275
Blocpdb> 50 atoms in block 145
Block first atom: 9331
Blocpdb> 50 atoms in block 146
Block first atom: 9381
Blocpdb> 48 atoms in block 147
Block first atom: 9431
Blocpdb> 65 atoms in block 148
Block first atom: 9479
Blocpdb> 66 atoms in block 149
Block first atom: 9544
Blocpdb> 48 atoms in block 150
Block first atom: 9610
Blocpdb> 68 atoms in block 151
Block first atom: 9658
Blocpdb> 57 atoms in block 152
Block first atom: 9726
Blocpdb> 61 atoms in block 153
Block first atom: 9783
Blocpdb> 47 atoms in block 154
Block first atom: 9844
Blocpdb> 54 atoms in block 155
Block first atom: 9891
Blocpdb> 64 atoms in block 156
Block first atom: 9945
Blocpdb> 65 atoms in block 157
Block first atom: 10009
Blocpdb> 71 atoms in block 158
Block first atom: 10074
Blocpdb> 70 atoms in block 159
Block first atom: 10145
Blocpdb> 59 atoms in block 160
Block first atom: 10215
Blocpdb> 67 atoms in block 161
Block first atom: 10274
Blocpdb> 67 atoms in block 162
Block first atom: 10341
Blocpdb> 49 atoms in block 163
Block first atom: 10408
Blocpdb> 62 atoms in block 164
Block first atom: 10457
Blocpdb> 77 atoms in block 165
Block first atom: 10519
Blocpdb> 67 atoms in block 166
Block first atom: 10596
Blocpdb> 54 atoms in block 167
Block first atom: 10663
Blocpdb> 73 atoms in block 168
Block first atom: 10717
Blocpdb> 50 atoms in block 169
Block first atom: 10790
Blocpdb> 65 atoms in block 170
Block first atom: 10840
Blocpdb> 66 atoms in block 171
Block first atom: 10905
Blocpdb> 64 atoms in block 172
Block first atom: 10971
Blocpdb> 75 atoms in block 173
Block first atom: 11035
Blocpdb> 69 atoms in block 174
Block first atom: 11110
Blocpdb> 72 atoms in block 175
Block first atom: 11179
Blocpdb> 67 atoms in block 176
Block first atom: 11251
Blocpdb> 54 atoms in block 177
Block first atom: 11318
Blocpdb> 56 atoms in block 178
Block first atom: 11372
Blocpdb> 60 atoms in block 179
Block first atom: 11428
Blocpdb> 72 atoms in block 180
Block first atom: 11488
Blocpdb> 84 atoms in block 181
Block first atom: 11559
Blocpdb> 181 blocks.
Blocpdb> At most, 99 atoms in each of them.
Blocpdb> At least, 23 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> 5108673 matrix lines read.
Prepmat> Matrix order = 34929
Prepmat> Matrix trace = 11198720.0000
Prepmat> Last element read: 34929 34929 139.6978
Prepmat> 16472 lines saved.
Prepmat> 15134 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: 11643
RTB> Total mass = 11643.0000
RTB> Number of atoms found in matrix: 11643
RTB> Number of blocks = 181
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 223396.8542
RTB> 45417 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 = 1086
Diagstd> Nb of non-zero elements: 45417
Diagstd> Projected matrix trace = 223396.8542
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1086 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 223396.8542
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 0.0000426 0.0000793 0.0001061 0.0008642
0.0015391 0.0053534 0.0058375 0.0124478 0.0336040
0.0422108 0.0668657 0.0697526 0.0841013 0.0945200
0.2926029 0.3553295 0.4371819 0.4940179 0.7526812
0.7996362 0.9908908 1.2247156 1.3114535 1.4263169
1.7470576 1.7793989 2.1624253 2.2321612 2.4102372
2.5513176 2.9745155 3.0646294 3.3164713 3.8743218
3.9735599 4.0179681 4.3447671 4.3838192 4.5033408
4.8202778 5.3904200 5.8988997 6.0871658 6.6952022
6.8944052 7.0579265 7.4648045 8.6525387 8.8487137
9.1992055 9.3453617 9.7006129 10.0489909 10.1920789
10.3798621 10.7371583 11.7703194 12.2240868 12.3558561
12.8529955 13.0038972 13.4887183 13.6246813 14.4625915
14.5091417 15.3531232 15.7632046 16.1247423 16.3775833
16.7520859 17.2107744 18.0128409 18.2737675 18.9482589
19.2537752 20.0576637 20.1912561 20.8949156 21.2436971
21.6473457 22.0611799 22.3821346 23.0515037 23.2990352
23.6667378 24.0616362 24.0994562 24.4910477 25.0061882
26.2847289 26.3404907 26.8215491 27.5595065 27.7627346
28.3388069 28.6140123 29.6024644 30.3725591 30.9017632
31.4362226
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034333 0.0034336 0.0034338 0.0034338 0.0034343
0.0034351 0.7089674 0.9670090 1.1185280 3.1923094
4.2602248 7.9453132 8.2967819 12.1155195 19.9063247
22.3103785 28.0799817 28.6797549 31.4917455 33.3854496
58.7400930 64.7307928 71.8003165 76.3249684 94.2108294
97.1049826 108.0956407 120.1746618 124.3574284 129.6890458
143.5320498 144.8544819 159.6856321 162.2400451 168.5874230
173.4512940 187.2851736 190.1009404 197.7576985 213.7436032
216.4637427 217.6699720 226.3489736 227.3639463 230.4425578
238.4137588 252.1195844 263.7429048 267.9185889 280.9811125
285.1305036 288.4920476 296.6910876 319.4236405 323.0244167
329.3596861 331.9657952 338.2165591 344.2361741 346.6783082
349.8574058 355.8278674 372.5541497 379.6675618 381.7083865
389.3117027 391.5904067 398.8233923 400.8283730 412.9698449
413.6339153 425.4942026 431.1392249 436.0554031 439.4608471
444.4569743 450.5007170 460.8784337 464.2044798 472.6938315
476.4893832 486.3349187 487.9518276 496.3815049 500.5072013
505.2398606 510.0463552 513.7431350 521.3686466 524.1604500
528.2803781 532.6695345 533.0879936 537.4016092 543.0240040
556.7330855 557.3233145 562.3895066 570.0736906 572.1717362
578.0774935 580.8776410 590.8254769 598.4611648 603.6523708
608.8502071
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 11643
Rtb_to_modes> Number of blocs = 181
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: 9.9964E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9976E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9988E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9989E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 4.2625E-05
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 7.9299E-05
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.0610E-04
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 8.6421E-04
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 1.5391E-03
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 5.3534E-03
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 5.8375E-03
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 1.2448E-02
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 3.3604E-02
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 4.2211E-02
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 6.6866E-02
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 6.9753E-02
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 8.4101E-02
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 9.4520E-02
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 0.2926
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 0.3553
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 0.4372
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 0.4940
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 0.7527
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 0.7996
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 0.9909
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 1.225
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 1.311
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 1.426
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 1.747
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 1.779
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 2.162
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 2.232
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 2.410
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 2.551
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 2.975
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 3.065
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 3.316
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 3.874
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 3.974
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 4.018
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 4.345
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 4.384
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 4.503
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 4.820
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 5.390
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 5.899
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 6.087
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 6.695
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 6.894
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 7.058
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 7.465
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 8.653
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 8.849
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 9.199
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 9.345
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 9.701
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 10.05
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 10.19
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 10.38
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 10.74
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 11.77
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 12.22
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 12.36
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 12.85
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 13.00
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 13.49
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 13.62
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 14.46
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 14.51
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 15.35
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 15.76
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 16.12
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 16.38
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 16.75
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 17.21
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 18.01
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 18.27
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 18.95
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 19.25
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 20.06
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 20.19
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 20.89
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 21.24
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 21.65
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 22.06
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 22.38
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 23.05
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 23.30
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 23.67
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 24.06
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 24.10
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 24.49
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 25.01
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 26.28
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 26.34
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 26.82
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 27.56
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 27.76
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 28.34
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 28.61
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 29.60
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 30.37
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 30.90
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 31.44
Rtb_to_modes> 106 vectors, with 1086 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00001 1.00000 1.00000
1.00000 1.00001 0.99998 1.00001 0.99998
1.00002 1.00002 0.99994 1.00004 0.99999
1.00001 1.00000 0.99999 1.00001 1.00001
1.00000 0.99999 1.00000 1.00000 1.00002
1.00000 1.00000 1.00003 0.99999 1.00002
0.99999 1.00001 0.99997 0.99994 1.00003
0.99999 1.00002 0.99997 0.99999 1.00001
1.00001 0.99999 1.00000 1.00001 1.00001
0.99998 1.00001 1.00002 1.00003 1.00001
1.00000 1.00001 0.99999 1.00004 0.99998
1.00001 1.00001 1.00000 1.00002 1.00000
1.00000 1.00000 1.00000 1.00001 0.99997
0.99999 0.99997 0.99999 1.00001 0.99999
1.00001 0.99999 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 1.00000 1.00000
0.99999 1.00000 1.00001 1.00002 1.00001
1.00001 1.00002 0.99999 1.00003 1.00004
0.99998 1.00001 1.00001 0.99999 1.00000
0.99997 0.99999 0.99999 0.99997 0.99999
0.99999 0.99999 1.00000 1.00002 0.99999
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 209574 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00001 1.00000 1.00000
1.00000 1.00001 0.99998 1.00001 0.99998
1.00002 1.00002 0.99994 1.00004 0.99999
1.00001 1.00000 0.99999 1.00001 1.00001
1.00000 0.99999 1.00000 1.00000 1.00002
1.00000 1.00000 1.00003 0.99999 1.00002
0.99999 1.00001 0.99997 0.99994 1.00003
0.99999 1.00002 0.99997 0.99999 1.00001
1.00001 0.99999 1.00000 1.00001 1.00001
0.99998 1.00001 1.00002 1.00003 1.00001
1.00000 1.00001 0.99999 1.00004 0.99998
1.00001 1.00001 1.00000 1.00002 1.00000
1.00000 1.00000 1.00000 1.00001 0.99997
0.99999 0.99997 0.99999 1.00001 0.99999
1.00001 0.99999 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 1.00000 1.00000
0.99999 1.00000 1.00001 1.00002 1.00001
1.00001 1.00002 0.99999 1.00003 1.00004
0.99998 1.00001 1.00001 0.99999 1.00000
0.99997 0.99999 0.99999 0.99997 0.99999
0.99999 0.99999 1.00000 1.00002 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> 24021921433894536.eigenfacs
Openam> file on opening on unit 10:
24021921433894536.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 24021921433894536.atom
Openam> file on opening on unit 11:
24021921433894536.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 = 1263
First residue number = 27
Last residue number = 693
Number of atoms found = 11643
Mean number per residue = 9.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9964E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9976E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9988E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9989E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 4.2625E-05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 7.9299E-05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0610E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 8.6421E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 1.5391E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 5.3534E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 5.8375E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 1.2448E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 3.3604E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 4.2211E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 6.6866E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 6.9753E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 8.4101E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 9.4520E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2926
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3553
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4372
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4940
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7527
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7996
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9909
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 1.225
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 1.311
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 1.426
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 1.747
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 1.779
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 2.162
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 2.232
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 2.410
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 2.551
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 2.975
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 3.065
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 3.316
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 3.874
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 3.974
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 4.018
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 4.345
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 4.384
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 4.503
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 4.820
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 5.390
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 5.899
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 6.087
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 6.695
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 6.894
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 7.058
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 7.465
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 8.653
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 8.849
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 9.199
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 9.345
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 9.701
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 10.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 10.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 10.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 10.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 11.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 12.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 12.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 12.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 13.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 13.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 13.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 14.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 14.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 15.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 15.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 16.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 16.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 16.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 17.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 18.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 18.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 18.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 19.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 20.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 20.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 20.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 21.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 21.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 22.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 22.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 23.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 23.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 23.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 24.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 24.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 24.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 25.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 26.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 26.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 26.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 27.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 27.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 28.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 28.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 29.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 30.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 30.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 31.44
Bfactors> 106 vectors, 34929 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 : 0.000043
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
%Bfactors-Wn> Experimental B-factors are nearly constant !
Bfactors> = 66.240 +/- 92.68
Bfactors> = 0.000 +/- 0.00
Bfactors> Shiftng-fct= -66.240
Bfactors> Scaling-fct= 0.000
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 24021921433894536 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=0
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=100
24021921433894536.eigenfacs
24021921433894536.atom
making animated gifs
11 models are in 24021921433894536.7.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 24021921433894536.7.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 24021921433894536.7.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 24021921433894536 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=0
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=100
24021921433894536.eigenfacs
24021921433894536.atom
making animated gifs
11 models are in 24021921433894536.8.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 24021921433894536.8.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 24021921433894536.8.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 24021921433894536 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=0
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=100
24021921433894536.eigenfacs
24021921433894536.atom
making animated gifs
11 models are in 24021921433894536.9.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 24021921433894536.9.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 24021921433894536.9.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 24021921433894536 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=0
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=100
24021921433894536.eigenfacs
24021921433894536.atom
making animated gifs
11 models are in 24021921433894536.10.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 24021921433894536.10.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 24021921433894536.10.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 24021921433894536 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=-20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=0
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=20
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=40
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=60
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=80
24021921433894536.eigenfacs
24021921433894536.atom
calculating perturbed structure for DQ=100
24021921433894536.eigenfacs
24021921433894536.atom
making animated gifs
11 models are in 24021921433894536.11.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 24021921433894536.11.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 24021921433894536.11.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
24021921433894536.10.pdb
24021921433894536.11.pdb
24021921433894536.7.pdb
24021921433894536.8.pdb
24021921433894536.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 1m3.781s
user 1m3.564s
sys 0m0.216s
../../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: 24021921433894536.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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