*** HYDROLASE 05-JAN-05 1YGU ***
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 = 240221102410283779.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 240221102410283779.atom to be opened.
Openam> File opened: 240221102410283779.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 = 575
First residue number = 600
Last residue number = 2005
Number of atoms found = 4709
Mean number per residue = 8.2
Pdbmat> Coordinate statistics:
= -8.652289 +/- 14.910282 From: -50.544000 To: 23.704000
= 26.262805 +/- 13.444561 From: -19.905000 To: 56.533000
= 143.861163 +/- 19.523075 From: 56.912000 To: 189.665000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 1.7555 % Filled.
Pdbmat> 1751864 non-zero elements.
Pdbmat> 191545 atom-atom interactions.
Pdbmat> Number per atom= 81.35 +/- 22.60
Maximum number = 131
Minimum number = 12
Pdbmat> Matrix trace = 3.830900E+06
Pdbmat> Larger element = 509.493
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
575 non-zero elements, NRBL set to 3
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 240221102410283779.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 3
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 240221102410283779.atom to be opened.
Openam> file on opening on unit 11:
240221102410283779.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4709 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 3 residue(s) per block.
Blocpdb> 575 residues.
Blocpdb> 26 atoms in block 1
Block first atom: 1
Blocpdb> 24 atoms in block 2
Block first atom: 27
Blocpdb> 25 atoms in block 3
Block first atom: 51
Blocpdb> 21 atoms in block 4
Block first atom: 76
Blocpdb> 25 atoms in block 5
Block first atom: 97
Blocpdb> 28 atoms in block 6
Block first atom: 122
Blocpdb> 28 atoms in block 7
Block first atom: 150
Blocpdb> 22 atoms in block 8
Block first atom: 178
Blocpdb> 22 atoms in block 9
Block first atom: 200
Blocpdb> 24 atoms in block 10
Block first atom: 222
Blocpdb> 29 atoms in block 11
Block first atom: 246
Blocpdb> 21 atoms in block 12
Block first atom: 275
Blocpdb> 29 atoms in block 13
Block first atom: 296
Blocpdb> 26 atoms in block 14
Block first atom: 325
Blocpdb> 24 atoms in block 15
Block first atom: 351
Blocpdb> 25 atoms in block 16
Block first atom: 375
Blocpdb> 27 atoms in block 17
Block first atom: 400
Blocpdb> 25 atoms in block 18
Block first atom: 427
Blocpdb> 28 atoms in block 19
Block first atom: 452
Blocpdb> 27 atoms in block 20
Block first atom: 480
Blocpdb> 23 atoms in block 21
Block first atom: 507
Blocpdb> 32 atoms in block 22
Block first atom: 530
Blocpdb> 26 atoms in block 23
Block first atom: 562
Blocpdb> 23 atoms in block 24
Block first atom: 588
Blocpdb> 25 atoms in block 25
Block first atom: 611
Blocpdb> 17 atoms in block 26
Block first atom: 636
Blocpdb> 18 atoms in block 27
Block first atom: 653
Blocpdb> 28 atoms in block 28
Block first atom: 671
Blocpdb> 23 atoms in block 29
Block first atom: 699
Blocpdb> 20 atoms in block 30
Block first atom: 722
Blocpdb> 29 atoms in block 31
Block first atom: 742
Blocpdb> 27 atoms in block 32
Block first atom: 771
Blocpdb> 25 atoms in block 33
Block first atom: 798
Blocpdb> 18 atoms in block 34
Block first atom: 823
Blocpdb> 26 atoms in block 35
Block first atom: 841
Blocpdb> 23 atoms in block 36
Block first atom: 867
Blocpdb> 27 atoms in block 37
Block first atom: 890
Blocpdb> 25 atoms in block 38
Block first atom: 917
Blocpdb> 31 atoms in block 39
Block first atom: 942
Blocpdb> 23 atoms in block 40
Block first atom: 973
Blocpdb> 22 atoms in block 41
Block first atom: 996
Blocpdb> 7 atoms in block 42
Block first atom: 1018
Blocpdb> 25 atoms in block 43
Block first atom: 1025
Blocpdb> 24 atoms in block 44
Block first atom: 1050
Blocpdb> 23 atoms in block 45
Block first atom: 1074
Blocpdb> 23 atoms in block 46
Block first atom: 1097
Blocpdb> 26 atoms in block 47
Block first atom: 1120
Blocpdb> 27 atoms in block 48
Block first atom: 1146
Blocpdb> 22 atoms in block 49
Block first atom: 1173
Blocpdb> 23 atoms in block 50
Block first atom: 1195
Blocpdb> 23 atoms in block 51
Block first atom: 1218
Blocpdb> 21 atoms in block 52
Block first atom: 1241
Blocpdb> 25 atoms in block 53
Block first atom: 1262
Blocpdb> 28 atoms in block 54
Block first atom: 1287
Blocpdb> 24 atoms in block 55
Block first atom: 1315
Blocpdb> 28 atoms in block 56
Block first atom: 1339
Blocpdb> 26 atoms in block 57
Block first atom: 1367
Blocpdb> 24 atoms in block 58
Block first atom: 1393
Blocpdb> 24 atoms in block 59
Block first atom: 1417
Blocpdb> 27 atoms in block 60
Block first atom: 1441
Blocpdb> 16 atoms in block 61
Block first atom: 1468
Blocpdb> 27 atoms in block 62
Block first atom: 1484
Blocpdb> 25 atoms in block 63
Block first atom: 1511
Blocpdb> 27 atoms in block 64
Block first atom: 1536
Blocpdb> 27 atoms in block 65
Block first atom: 1563
Blocpdb> 22 atoms in block 66
Block first atom: 1590
Blocpdb> 23 atoms in block 67
Block first atom: 1612
Blocpdb> 25 atoms in block 68
Block first atom: 1635
Blocpdb> 24 atoms in block 69
Block first atom: 1660
Blocpdb> 28 atoms in block 70
Block first atom: 1684
Blocpdb> 29 atoms in block 71
Block first atom: 1712
Blocpdb> 24 atoms in block 72
Block first atom: 1741
Blocpdb> 25 atoms in block 73
Block first atom: 1765
Blocpdb> 21 atoms in block 74
Block first atom: 1790
Blocpdb> 22 atoms in block 75
Block first atom: 1811
Blocpdb> 23 atoms in block 76
Block first atom: 1833
Blocpdb> 15 atoms in block 77
Block first atom: 1856
Blocpdb> 22 atoms in block 78
Block first atom: 1871
Blocpdb> 18 atoms in block 79
Block first atom: 1893
Blocpdb> 24 atoms in block 80
Block first atom: 1911
Blocpdb> 21 atoms in block 81
Block first atom: 1935
Blocpdb> 21 atoms in block 82
Block first atom: 1956
Blocpdb> 22 atoms in block 83
Block first atom: 1977
Blocpdb> 26 atoms in block 84
Block first atom: 1999
Blocpdb> 22 atoms in block 85
Block first atom: 2025
Blocpdb> 28 atoms in block 86
Block first atom: 2047
Blocpdb> 23 atoms in block 87
Block first atom: 2075
Blocpdb> 30 atoms in block 88
Block first atom: 2098
Blocpdb> 26 atoms in block 89
Block first atom: 2128
Blocpdb> 8 atoms in block 90
Block first atom: 2154
Blocpdb> 23 atoms in block 91
Block first atom: 2162
Blocpdb> 23 atoms in block 92
Block first atom: 2185
Blocpdb> 28 atoms in block 93
Block first atom: 2208
Blocpdb> 27 atoms in block 94
Block first atom: 2236
Blocpdb> 20 atoms in block 95
Block first atom: 2263
Blocpdb> 29 atoms in block 96
Block first atom: 2283
Blocpdb> 24 atoms in block 97
Block first atom: 2312
Blocpdb> 25 atoms in block 98
Block first atom: 2336
Blocpdb> 23 atoms in block 99
Block first atom: 2361
Blocpdb> 23 atoms in block 100
Block first atom: 2384
Blocpdb> 29 atoms in block 101
Block first atom: 2407
Blocpdb> 26 atoms in block 102
Block first atom: 2436
Blocpdb> 29 atoms in block 103
Block first atom: 2462
Blocpdb> 22 atoms in block 104
Block first atom: 2491
Blocpdb> 22 atoms in block 105
Block first atom: 2513
Blocpdb> 21 atoms in block 106
Block first atom: 2535
Blocpdb> 23 atoms in block 107
Block first atom: 2556
Blocpdb> 31 atoms in block 108
Block first atom: 2579
Blocpdb> 21 atoms in block 109
Block first atom: 2610
Blocpdb> 29 atoms in block 110
Block first atom: 2631
Blocpdb> 32 atoms in block 111
Block first atom: 2660
Blocpdb> 27 atoms in block 112
Block first atom: 2692
Blocpdb> 21 atoms in block 113
Block first atom: 2719
Blocpdb> 26 atoms in block 114
Block first atom: 2740
Blocpdb> 24 atoms in block 115
Block first atom: 2766
Blocpdb> 27 atoms in block 116
Block first atom: 2790
Blocpdb> 21 atoms in block 117
Block first atom: 2817
Blocpdb> 27 atoms in block 118
Block first atom: 2838
Blocpdb> 28 atoms in block 119
Block first atom: 2865
Blocpdb> 25 atoms in block 120
Block first atom: 2893
Blocpdb> 27 atoms in block 121
Block first atom: 2918
Blocpdb> 9 atoms in block 122
Block first atom: 2945
Blocpdb> 27 atoms in block 123
Block first atom: 2954
Blocpdb> 21 atoms in block 124
Block first atom: 2981
Blocpdb> 25 atoms in block 125
Block first atom: 3002
Blocpdb> 32 atoms in block 126
Block first atom: 3027
Blocpdb> 25 atoms in block 127
Block first atom: 3059
Blocpdb> 7 atoms in block 128
Block first atom: 3084
Blocpdb> 18 atoms in block 129
Block first atom: 3091
Blocpdb> 20 atoms in block 130
Block first atom: 3109
Blocpdb> 26 atoms in block 131
Block first atom: 3129
Blocpdb> 19 atoms in block 132
Block first atom: 3155
Blocpdb> 33 atoms in block 133
Block first atom: 3174
Blocpdb> 9 atoms in block 134
Block first atom: 3207
Blocpdb> 28 atoms in block 135
Block first atom: 3216
Blocpdb> 27 atoms in block 136
Block first atom: 3244
Blocpdb> 24 atoms in block 137
Block first atom: 3271
Blocpdb> 7 atoms in block 138
Block first atom: 3295
Blocpdb> 24 atoms in block 139
Block first atom: 3302
Blocpdb> 27 atoms in block 140
Block first atom: 3326
Blocpdb> 21 atoms in block 141
Block first atom: 3353
Blocpdb> 23 atoms in block 142
Block first atom: 3374
Blocpdb> 26 atoms in block 143
Block first atom: 3397
Blocpdb> 27 atoms in block 144
Block first atom: 3423
Blocpdb> 22 atoms in block 145
Block first atom: 3450
Blocpdb> 23 atoms in block 146
Block first atom: 3472
Blocpdb> 25 atoms in block 147
Block first atom: 3495
Blocpdb> 23 atoms in block 148
Block first atom: 3520
Blocpdb> 24 atoms in block 149
Block first atom: 3543
Blocpdb> 23 atoms in block 150
Block first atom: 3567
Blocpdb> 25 atoms in block 151
Block first atom: 3590
Blocpdb> 26 atoms in block 152
Block first atom: 3615
Blocpdb> 27 atoms in block 153
Block first atom: 3641
Blocpdb> 29 atoms in block 154
Block first atom: 3668
Blocpdb> 26 atoms in block 155
Block first atom: 3697
Blocpdb> 23 atoms in block 156
Block first atom: 3723
Blocpdb> 25 atoms in block 157
Block first atom: 3746
Blocpdb> 33 atoms in block 158
Block first atom: 3771
Blocpdb> 28 atoms in block 159
Block first atom: 3804
Blocpdb> 28 atoms in block 160
Block first atom: 3832
Blocpdb> 25 atoms in block 161
Block first atom: 3860
Blocpdb> 20 atoms in block 162
Block first atom: 3885
Blocpdb> 25 atoms in block 163
Block first atom: 3905
Blocpdb> 25 atoms in block 164
Block first atom: 3930
Blocpdb> 6 atoms in block 165
Block first atom: 3955
Blocpdb> 24 atoms in block 166
Block first atom: 3961
Blocpdb> 25 atoms in block 167
Block first atom: 3985
Blocpdb> 24 atoms in block 168
Block first atom: 4010
Blocpdb> 26 atoms in block 169
Block first atom: 4034
Blocpdb> 21 atoms in block 170
Block first atom: 4060
Blocpdb> 21 atoms in block 171
Block first atom: 4081
Blocpdb> 29 atoms in block 172
Block first atom: 4102
Blocpdb> 20 atoms in block 173
Block first atom: 4131
Blocpdb> 24 atoms in block 174
Block first atom: 4151
Blocpdb> 27 atoms in block 175
Block first atom: 4175
Blocpdb> 18 atoms in block 176
Block first atom: 4202
Blocpdb> 25 atoms in block 177
Block first atom: 4220
Blocpdb> 23 atoms in block 178
Block first atom: 4245
Blocpdb> 19 atoms in block 179
Block first atom: 4268
Blocpdb> 24 atoms in block 180
Block first atom: 4287
Blocpdb> 23 atoms in block 181
Block first atom: 4311
Blocpdb> 21 atoms in block 182
Block first atom: 4334
Blocpdb> 25 atoms in block 183
Block first atom: 4355
Blocpdb> 23 atoms in block 184
Block first atom: 4380
Blocpdb> 27 atoms in block 185
Block first atom: 4403
Blocpdb> 21 atoms in block 186
Block first atom: 4430
Blocpdb> 28 atoms in block 187
Block first atom: 4451
Blocpdb> 24 atoms in block 188
Block first atom: 4479
Blocpdb> 4 atoms in block 189
Block first atom: 4503
Blocpdb> 20 atoms in block 190
Block first atom: 4507
Blocpdb> 29 atoms in block 191
Block first atom: 4527
Blocpdb> 32 atoms in block 192
Block first atom: 4556
Blocpdb> 28 atoms in block 193
Block first atom: 4588
Blocpdb> 20 atoms in block 194
Block first atom: 4616
Blocpdb> 25 atoms in block 195
Block first atom: 4636
Blocpdb> 7 atoms in block 196
Block first atom: 4661
Blocpdb> 14 atoms in block 197
Block first atom: 4668
Blocpdb> 7 atoms in block 198
Block first atom: 4682
Blocpdb> 14 atoms in block 199
Block first atom: 4689
Blocpdb> 7 atoms in block 200
Block first atom: 4702
Blocpdb> 200 blocks.
Blocpdb> At most, 33 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> 1752064 matrix lines read.
Prepmat> Matrix order = 14127
Prepmat> Matrix trace = 3830900.0000
Prepmat> Last element read: 14127 14127 224.7733
Prepmat> 20101 lines saved.
Prepmat> 18123 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: 4709
RTB> Total mass = 4709.0000
RTB> Number of atoms found in matrix: 4709
RTB> Number of blocks = 200
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 253432.2011
RTB> 68172 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 = 1200
Diagstd> Nb of non-zero elements: 68172
Diagstd> Projected matrix trace = 253432.2011
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1200 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 253432.2011
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 12 zero-eigenvalues, that is, below or equal to: 0.0000000
%Diagstd-Wn> Six expected. Parts of the structure interact too little ?
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.3580457 0.5090255 0.7950146
2.1976936 2.6755994 2.7396789 3.3667564 3.4108928
4.0279297 4.4855778 5.0936656 5.9154875 6.2453526
7.2263802 7.7741696 8.0459263 8.8797838 9.3660611
9.6209954 10.1507301 10.4491749 10.6484943 11.1306340
11.2962098 11.4058586 12.1342689 12.5890227 12.9897158
13.6181773 14.0430476 14.4574367 14.8317024 15.0519327
15.4125410 16.2358809 17.0566574 17.4785125 17.6084085
18.3741535 18.5574268 18.8964033 19.1927542 19.2789524
20.2703785 20.5896660 20.6992985 21.5525797 21.7277276
22.5846530 22.7929863 23.4382984 23.8627344 23.9260813
24.5169751 25.2596179 25.7546841 26.0340480 26.2146545
26.7477886 27.0792321 27.8607259 28.1914611 28.4467811
28.6614755 29.4797671 29.9820194 30.5166039 31.1744979
31.6857366 31.9682094 32.6578946 33.1736481 33.4268462
33.7263829 34.0113480 34.6091790 35.1794139 35.3962458
36.1126507 36.6354332 37.4119156 37.8153755 38.0740902
38.7981809 39.2777858 39.5789035 39.9479190 40.6212067
41.0345980 42.0768173 42.3668329 43.2138032 43.6884155
43.9364608
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034321 0.0034324 0.0034325 0.0034330 0.0034332
0.0034335 0.0034339 0.0034340 0.0034341 0.0034343
0.0034349 0.0034353 64.9777302 77.4756161 96.8239579
160.9825679 177.6257081 179.7401559 199.2512829 200.5530705
217.9396361 229.9876286 245.0814803 264.1134694 271.3774528
291.9145115 302.7765839 308.0231128 323.5910316 332.3332334
336.8257485 345.9743650 351.0235704 354.3556669 362.2890700
364.9737720 366.7408368 378.2701635 385.2931506 391.3768248
400.7326911 406.9358624 412.8962421 418.2065035 421.2999568
426.3167556 437.5555617 448.4791362 453.9912837 455.6751364
465.4777755 467.7934738 472.0465789 475.7337150 476.8008222
488.9069481 492.7423960 494.0524921 504.1327481 506.1770306
516.0621305 518.4368876 525.7246244 530.4633500 531.1669775
537.6859929 545.7687543 551.0910962 554.0719073 555.9904722
561.6156755 565.0845753 573.1806148 576.5726962 579.1777181
581.3592036 589.5997683 594.6011173 599.8786154 606.3103946
611.2616988 613.9802985 620.5679919 625.4489924 627.8313270
630.6380393 633.2966675 638.8382758 644.0796536 646.0615301
652.5667833 657.2732325 664.2021137 667.7739740 670.0543756
676.3958932 680.5636969 683.1674399 686.3448207 692.1045279
695.6172962 704.3957408 706.8191057 713.8492785 717.7586370
719.7933261
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4709
Rtb_to_modes> Number of blocs = 200
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: 9.9892E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9910E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9918E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9943E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9953E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 9.9976E-10
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 9.9996E-10
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.0008E-09
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.3580
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.5090
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.7950
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 2.198
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 2.676
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 2.740
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 3.367
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 3.411
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 4.028
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 4.486
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 5.094
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 5.915
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 6.245
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 7.226
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 7.774
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 8.046
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 8.880
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 9.366
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 9.621
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 10.15
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 10.45
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 10.65
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 11.13
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 11.30
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 11.41
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 12.13
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 12.59
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 12.99
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 13.62
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 14.04
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 14.46
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 14.83
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 15.05
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 15.41
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 16.24
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 17.06
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 17.48
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 17.61
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 18.37
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 18.56
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 18.90
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 19.19
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 19.28
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 20.27
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 20.59
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 20.70
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 21.55
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 21.73
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 22.58
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 22.79
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 23.44
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 23.86
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 23.93
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 24.52
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 25.26
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 25.75
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 26.03
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 26.21
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 26.75
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 27.08
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 27.86
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 28.19
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 28.45
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 28.66
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 29.48
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 29.98
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 30.52
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 31.17
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 31.69
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 31.97
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 32.66
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 33.17
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 33.43
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 33.73
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 34.01
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 34.61
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 35.18
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 35.40
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 36.11
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 36.64
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 37.41
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 37.82
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 38.07
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 38.80
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 39.28
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 39.58
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 39.95
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 40.62
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 41.03
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 42.08
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 42.37
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 43.21
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 43.69
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 43.94
Rtb_to_modes> 106 vectors, with 1200 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00002 1.00000 0.99998 0.99997 1.00001
1.00000 1.00001 0.99999 1.00001 0.99999
1.00000 0.99999 1.00001 0.99997 1.00002
1.00000 1.00001 1.00001 1.00000 0.99997
0.99997 0.99999 1.00001 1.00002 0.99994
0.99999 0.99999 1.00002 1.00000 1.00000
1.00003 1.00001 0.99997 0.99999 1.00002
0.99997 0.99999 0.99999 1.00000 1.00001
0.99998 1.00002 0.99999 0.99999 1.00002
1.00001 1.00002 1.00000 1.00000 0.99998
1.00002 1.00000 0.99998 1.00004 1.00000
0.99999 1.00002 1.00000 1.00000 0.99994
1.00003 1.00000 1.00000 1.00000 1.00001
1.00001 1.00000 1.00000 1.00000 1.00000
0.99998 1.00001 0.99998 1.00000 1.00000
0.99999 1.00002 0.99999 0.99999 0.99998
1.00001 1.00001 1.00000 1.00000 0.99997
1.00002 1.00000 1.00000 1.00000 0.99999
1.00001 0.99998 1.00001 0.99999 0.99998
0.99998 1.00001 1.00000 1.00002 1.00002
0.99999 0.99999 1.00001 1.00000 0.99999
0.99998
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 84762 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00002 1.00000 0.99998 0.99997 1.00001
1.00000 1.00001 0.99999 1.00001 0.99999
1.00000 0.99999 1.00001 0.99997 1.00002
1.00000 1.00001 1.00001 1.00000 0.99997
0.99997 0.99999 1.00001 1.00002 0.99994
0.99999 0.99999 1.00002 1.00000 1.00000
1.00003 1.00001 0.99997 0.99999 1.00002
0.99997 0.99999 0.99999 1.00000 1.00001
0.99998 1.00002 0.99999 0.99999 1.00002
1.00001 1.00002 1.00000 1.00000 0.99998
1.00002 1.00000 0.99998 1.00004 1.00000
0.99999 1.00002 1.00000 1.00000 0.99994
1.00003 1.00000 1.00000 1.00000 1.00001
1.00001 1.00000 1.00000 1.00000 1.00000
0.99998 1.00001 0.99998 1.00000 1.00000
0.99999 1.00002 0.99999 0.99999 0.99998
1.00001 1.00001 1.00000 1.00000 0.99997
1.00002 1.00000 1.00000 1.00000 0.99999
1.00001 0.99998 1.00001 0.99999 0.99998
0.99998 1.00001 1.00000 1.00002 1.00002
0.99999 0.99999 1.00001 1.00000 0.99999
0.99998
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> 240221102410283779.eigenfacs
Openam> file on opening on unit 10:
240221102410283779.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240221102410283779.atom
Openam> file on opening on unit 11:
240221102410283779.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 = 575
First residue number = 600
Last residue number = 2005
Number of atoms found = 4709
Mean number per residue = 8.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9892E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9910E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9918E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9943E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9953E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9976E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9996E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0008E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3580
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5090
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7950
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 2.198
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 2.676
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 2.740
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 3.367
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 3.411
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 4.028
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 4.486
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 5.094
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 5.915
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 6.245
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 7.226
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 7.774
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 8.046
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 8.880
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 9.366
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 9.621
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 10.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 10.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 10.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 11.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 11.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 11.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 12.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 12.59
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: 13.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 14.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 14.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 14.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 15.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 15.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 16.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 17.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 17.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 17.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 18.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 18.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 18.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 19.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 19.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 20.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 20.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 20.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 21.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 21.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 22.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 22.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 23.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 23.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 23.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 24.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 25.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 25.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 26.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 26.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 26.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 27.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 27.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 28.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 28.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 28.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 29.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 29.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 30.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 31.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 31.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 31.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 32.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 33.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 33.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 33.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 34.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 34.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 35.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 35.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 36.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 36.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 37.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 37.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 38.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 38.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 39.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 39.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 39.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 40.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 41.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 42.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 42.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 43.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 43.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 43.94
Bfactors> 106 vectors, 14127 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 12 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 0.358000
Bfactors> 94 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= 0.486 for 575 C-alpha atoms.
Bfactors> = 0.039 +/- 0.04
Bfactors> = 82.013 +/- 10.83
Bfactors> Shiftng-fct= 81.973
Bfactors> Scaling-fct= 286.286
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240221102410283779 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=0
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=100
240221102410283779.eigenfacs
240221102410283779.atom
making animated gifs
11 models are in 240221102410283779.7.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 240221102410283779.7.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 240221102410283779.7.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 240221102410283779 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=0
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=100
240221102410283779.eigenfacs
240221102410283779.atom
making animated gifs
11 models are in 240221102410283779.8.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 240221102410283779.8.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 240221102410283779.8.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 240221102410283779 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=0
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=100
240221102410283779.eigenfacs
240221102410283779.atom
making animated gifs
11 models are in 240221102410283779.9.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 240221102410283779.9.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 240221102410283779.9.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 240221102410283779 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=0
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=100
240221102410283779.eigenfacs
240221102410283779.atom
making animated gifs
11 models are in 240221102410283779.10.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 240221102410283779.10.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 240221102410283779.10.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 240221102410283779 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=-20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=0
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=20
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=40
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=60
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=80
240221102410283779.eigenfacs
240221102410283779.atom
calculating perturbed structure for DQ=100
240221102410283779.eigenfacs
240221102410283779.atom
making animated gifs
11 models are in 240221102410283779.11.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 240221102410283779.11.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 240221102410283779.11.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
240221102410283779.10.pdb
240221102410283779.11.pdb
240221102410283779.7.pdb
240221102410283779.8.pdb
240221102410283779.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m30.354s
user 0m30.301s
sys 0m0.052s
../../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: 240221102410283779.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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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