*** 12a ***
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 = 2402061936281722666.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 2402061936281722666.atom to be opened.
Openam> File opened: 2402061936281722666.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 = 671
First residue number = 26
Last residue number = 696
Number of atoms found = 5420
Mean number per residue = 8.1
Pdbmat> Coordinate statistics:
= -31.723615 +/- 24.147300 From: -73.652000 To: 25.011000
= -20.889321 +/- 23.029033 From: -70.670000 To: 22.260000
= 18.494842 +/- 9.572733 From: -9.128000 To: 41.371000
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 1.5274 % Filled.
Pdbmat> 2019190 non-zero elements.
Pdbmat> 220775 atom-atom interactions.
Pdbmat> Number per atom= 81.47 +/- 20.53
Maximum number = 123
Minimum number = 15
Pdbmat> Matrix trace = 4.415500E+06
Pdbmat> Larger element = 485.764
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
671 non-zero elements, NRBL set to 4
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 = 2402061936281722666.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 4
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 2402061936281722666.atom to be opened.
Openam> file on opening on unit 11:
2402061936281722666.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 5420 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 4 residue(s) per block.
Blocpdb> 671 residues.
Blocpdb> 29 atoms in block 1
Block first atom: 1
Blocpdb> 32 atoms in block 2
Block first atom: 30
Blocpdb> 26 atoms in block 3
Block first atom: 62
Blocpdb> 33 atoms in block 4
Block first atom: 88
Blocpdb> 31 atoms in block 5
Block first atom: 121
Blocpdb> 31 atoms in block 6
Block first atom: 152
Blocpdb> 30 atoms in block 7
Block first atom: 183
Blocpdb> 30 atoms in block 8
Block first atom: 213
Blocpdb> 33 atoms in block 9
Block first atom: 243
Blocpdb> 39 atoms in block 10
Block first atom: 276
Blocpdb> 25 atoms in block 11
Block first atom: 315
Blocpdb> 37 atoms in block 12
Block first atom: 340
Blocpdb> 35 atoms in block 13
Block first atom: 377
Blocpdb> 29 atoms in block 14
Block first atom: 412
Blocpdb> 30 atoms in block 15
Block first atom: 441
Blocpdb> 30 atoms in block 16
Block first atom: 471
Blocpdb> 42 atoms in block 17
Block first atom: 501
Blocpdb> 32 atoms in block 18
Block first atom: 543
Blocpdb> 31 atoms in block 19
Block first atom: 575
Blocpdb> 32 atoms in block 20
Block first atom: 606
Blocpdb> 35 atoms in block 21
Block first atom: 638
Blocpdb> 32 atoms in block 22
Block first atom: 673
Blocpdb> 31 atoms in block 23
Block first atom: 705
Blocpdb> 34 atoms in block 24
Block first atom: 736
Blocpdb> 29 atoms in block 25
Block first atom: 770
Blocpdb> 34 atoms in block 26
Block first atom: 799
Blocpdb> 30 atoms in block 27
Block first atom: 833
Blocpdb> 32 atoms in block 28
Block first atom: 863
Blocpdb> 33 atoms in block 29
Block first atom: 895
Blocpdb> 34 atoms in block 30
Block first atom: 928
Blocpdb> 34 atoms in block 31
Block first atom: 962
Blocpdb> 31 atoms in block 32
Block first atom: 996
Blocpdb> 32 atoms in block 33
Block first atom: 1027
Blocpdb> 24 atoms in block 34
Block first atom: 1059
Blocpdb> 28 atoms in block 35
Block first atom: 1083
Blocpdb> 32 atoms in block 36
Block first atom: 1111
Blocpdb> 33 atoms in block 37
Block first atom: 1143
Blocpdb> 34 atoms in block 38
Block first atom: 1176
Blocpdb> 30 atoms in block 39
Block first atom: 1210
Blocpdb> 31 atoms in block 40
Block first atom: 1240
Blocpdb> 32 atoms in block 41
Block first atom: 1271
Blocpdb> 33 atoms in block 42
Block first atom: 1303
Blocpdb> 30 atoms in block 43
Block first atom: 1336
Blocpdb> 32 atoms in block 44
Block first atom: 1366
Blocpdb> 31 atoms in block 45
Block first atom: 1398
Blocpdb> 31 atoms in block 46
Block first atom: 1429
Blocpdb> 35 atoms in block 47
Block first atom: 1460
Blocpdb> 28 atoms in block 48
Block first atom: 1495
Blocpdb> 27 atoms in block 49
Block first atom: 1523
Blocpdb> 34 atoms in block 50
Block first atom: 1550
Blocpdb> 35 atoms in block 51
Block first atom: 1584
Blocpdb> 40 atoms in block 52
Block first atom: 1619
Blocpdb> 25 atoms in block 53
Block first atom: 1659
Blocpdb> 33 atoms in block 54
Block first atom: 1684
Blocpdb> 31 atoms in block 55
Block first atom: 1717
Blocpdb> 26 atoms in block 56
Block first atom: 1748
Blocpdb> 35 atoms in block 57
Block first atom: 1774
Blocpdb> 28 atoms in block 58
Block first atom: 1809
Blocpdb> 29 atoms in block 59
Block first atom: 1837
Blocpdb> 28 atoms in block 60
Block first atom: 1866
Blocpdb> 33 atoms in block 61
Block first atom: 1894
Blocpdb> 35 atoms in block 62
Block first atom: 1927
Blocpdb> 30 atoms in block 63
Block first atom: 1962
Blocpdb> 32 atoms in block 64
Block first atom: 1992
Blocpdb> 34 atoms in block 65
Block first atom: 2024
Blocpdb> 38 atoms in block 66
Block first atom: 2058
Blocpdb> 26 atoms in block 67
Block first atom: 2096
Blocpdb> 38 atoms in block 68
Block first atom: 2122
Blocpdb> 33 atoms in block 69
Block first atom: 2160
Blocpdb> 42 atoms in block 70
Block first atom: 2193
Blocpdb> 37 atoms in block 71
Block first atom: 2235
Blocpdb> 35 atoms in block 72
Block first atom: 2272
Blocpdb> 33 atoms in block 73
Block first atom: 2307
Blocpdb> 30 atoms in block 74
Block first atom: 2340
Blocpdb> 37 atoms in block 75
Block first atom: 2370
Blocpdb> 36 atoms in block 76
Block first atom: 2407
Blocpdb> 37 atoms in block 77
Block first atom: 2443
Blocpdb> 31 atoms in block 78
Block first atom: 2480
Blocpdb> 27 atoms in block 79
Block first atom: 2511
Blocpdb> 30 atoms in block 80
Block first atom: 2538
Blocpdb> 35 atoms in block 81
Block first atom: 2568
Blocpdb> 40 atoms in block 82
Block first atom: 2603
Blocpdb> 31 atoms in block 83
Block first atom: 2643
Blocpdb> 35 atoms in block 84
Block first atom: 2674
Blocpdb> 33 atoms in block 85
Block first atom: 2709
Blocpdb> 27 atoms in block 86
Block first atom: 2742
Blocpdb> 31 atoms in block 87
Block first atom: 2769
Blocpdb> 30 atoms in block 88
Block first atom: 2800
Blocpdb> 32 atoms in block 89
Block first atom: 2830
Blocpdb> 35 atoms in block 90
Block first atom: 2862
Blocpdb> 28 atoms in block 91
Block first atom: 2897
Blocpdb> 32 atoms in block 92
Block first atom: 2925
Blocpdb> 33 atoms in block 93
Block first atom: 2957
Blocpdb> 35 atoms in block 94
Block first atom: 2990
Blocpdb> 26 atoms in block 95
Block first atom: 3025
Blocpdb> 31 atoms in block 96
Block first atom: 3051
Blocpdb> 34 atoms in block 97
Block first atom: 3082
Blocpdb> 32 atoms in block 98
Block first atom: 3116
Blocpdb> 32 atoms in block 99
Block first atom: 3148
Blocpdb> 31 atoms in block 100
Block first atom: 3180
Blocpdb> 36 atoms in block 101
Block first atom: 3211
Blocpdb> 30 atoms in block 102
Block first atom: 3247
Blocpdb> 32 atoms in block 103
Block first atom: 3277
Blocpdb> 28 atoms in block 104
Block first atom: 3309
Blocpdb> 39 atoms in block 105
Block first atom: 3337
Blocpdb> 28 atoms in block 106
Block first atom: 3376
Blocpdb> 43 atoms in block 107
Block first atom: 3404
Blocpdb> 29 atoms in block 108
Block first atom: 3447
Blocpdb> 36 atoms in block 109
Block first atom: 3476
Blocpdb> 38 atoms in block 110
Block first atom: 3512
Blocpdb> 37 atoms in block 111
Block first atom: 3550
Blocpdb> 35 atoms in block 112
Block first atom: 3587
Blocpdb> 30 atoms in block 113
Block first atom: 3622
Blocpdb> 28 atoms in block 114
Block first atom: 3652
Blocpdb> 36 atoms in block 115
Block first atom: 3680
Blocpdb> 38 atoms in block 116
Block first atom: 3716
Blocpdb> 29 atoms in block 117
Block first atom: 3754
Blocpdb> 29 atoms in block 118
Block first atom: 3783
Blocpdb> 26 atoms in block 119
Block first atom: 3812
Blocpdb> 35 atoms in block 120
Block first atom: 3838
Blocpdb> 34 atoms in block 121
Block first atom: 3873
Blocpdb> 32 atoms in block 122
Block first atom: 3907
Blocpdb> 30 atoms in block 123
Block first atom: 3939
Blocpdb> 29 atoms in block 124
Block first atom: 3969
Blocpdb> 32 atoms in block 125
Block first atom: 3998
Blocpdb> 29 atoms in block 126
Block first atom: 4030
Blocpdb> 35 atoms in block 127
Block first atom: 4059
Blocpdb> 32 atoms in block 128
Block first atom: 4094
Blocpdb> 35 atoms in block 129
Block first atom: 4126
Blocpdb> 32 atoms in block 130
Block first atom: 4161
Blocpdb> 38 atoms in block 131
Block first atom: 4193
Blocpdb> 23 atoms in block 132
Block first atom: 4231
Blocpdb> 38 atoms in block 133
Block first atom: 4254
Blocpdb> 29 atoms in block 134
Block first atom: 4292
Blocpdb> 34 atoms in block 135
Block first atom: 4321
Blocpdb> 32 atoms in block 136
Block first atom: 4355
Blocpdb> 27 atoms in block 137
Block first atom: 4387
Blocpdb> 36 atoms in block 138
Block first atom: 4414
Blocpdb> 30 atoms in block 139
Block first atom: 4450
Blocpdb> 36 atoms in block 140
Block first atom: 4480
Blocpdb> 37 atoms in block 141
Block first atom: 4516
Blocpdb> 40 atoms in block 142
Block first atom: 4553
Blocpdb> 28 atoms in block 143
Block first atom: 4593
Blocpdb> 31 atoms in block 144
Block first atom: 4621
Blocpdb> 25 atoms in block 145
Block first atom: 4652
Blocpdb> 36 atoms in block 146
Block first atom: 4677
Blocpdb> 30 atoms in block 147
Block first atom: 4713
Blocpdb> 30 atoms in block 148
Block first atom: 4743
Blocpdb> 34 atoms in block 149
Block first atom: 4773
Blocpdb> 28 atoms in block 150
Block first atom: 4807
Blocpdb> 34 atoms in block 151
Block first atom: 4835
Blocpdb> 27 atoms in block 152
Block first atom: 4869
Blocpdb> 38 atoms in block 153
Block first atom: 4896
Blocpdb> 32 atoms in block 154
Block first atom: 4934
Blocpdb> 38 atoms in block 155
Block first atom: 4966
Blocpdb> 32 atoms in block 156
Block first atom: 5004
Blocpdb> 28 atoms in block 157
Block first atom: 5036
Blocpdb> 38 atoms in block 158
Block first atom: 5064
Blocpdb> 37 atoms in block 159
Block first atom: 5102
Blocpdb> 34 atoms in block 160
Block first atom: 5139
Blocpdb> 30 atoms in block 161
Block first atom: 5173
Blocpdb> 29 atoms in block 162
Block first atom: 5203
Blocpdb> 36 atoms in block 163
Block first atom: 5232
Blocpdb> 29 atoms in block 164
Block first atom: 5268
Blocpdb> 36 atoms in block 165
Block first atom: 5297
Blocpdb> 36 atoms in block 166
Block first atom: 5333
Blocpdb> 34 atoms in block 167
Block first atom: 5369
Blocpdb> 18 atoms in block 168
Block first atom: 5402
Blocpdb> 168 blocks.
Blocpdb> At most, 43 atoms in each of them.
Blocpdb> At least, 18 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> 2019358 matrix lines read.
Prepmat> Matrix order = 16260
Prepmat> Matrix trace = 4415500.0000
Prepmat> Last element read: 16260 16260 138.4168
Prepmat> 14197 lines saved.
Prepmat> 12771 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: 5420
RTB> Total mass = 5420.0000
RTB> Number of atoms found in matrix: 5420
RTB> Number of blocks = 168
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 202070.0824
RTB> 48780 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 = 1008
Diagstd> Nb of non-zero elements: 48780
Diagstd> Projected matrix trace = 202070.0824
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1008 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 202070.0824
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 0.0507845 0.1225730 0.2589755 0.4619699
0.9367732 1.1387701 1.6692447 2.5184164 2.7540417
3.2223599 3.9405609 5.1269839 5.4415373 5.6693888
6.9250678 7.5443073 7.8910490 8.4572390 8.8885369
10.0809934 10.6718804 11.7644973 12.4676264 13.6397756
14.3026755 15.4284231 15.8395642 16.5771760 16.9419102
17.5852249 18.3195584 18.9470267 19.7610010 19.8095264
20.3799847 21.4887554 22.5792418 23.0959806 24.1386818
24.3190771 25.1243009 26.0213387 27.6639294 27.8208622
28.7103650 29.5697996 30.0789402 30.7876762 31.5328290
32.5956959 32.8449494 33.7674075 34.2663777 34.7245101
35.2091793 35.7618676 35.9102922 36.5698289 37.2312298
37.9790479 38.3430382 38.6757188 39.0534444 39.5280361
39.9523546 40.3054513 40.5586057 41.1332760 41.2064908
42.1207387 42.6067869 42.8078269 42.9036781 43.2788180
43.6194666 44.4321913 44.5839920 45.5055157 45.8480125
46.3308455 46.7257366 47.3117404 47.5521784 48.2740455
48.6902046 49.3315771 49.8835466 50.2854205 50.4725547
51.0907753 51.3550337 52.5198619 52.7023746 52.7678065
53.5662098 54.3171328 54.3373179 54.8450086 55.4815383
56.1764275
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034321 0.0034326 0.0034335 0.0034336 0.0034343
0.0034344 24.4715233 38.0183050 55.2617491 73.8077744
105.1023684 115.8812871 140.2992279 172.3292713 180.2106848
194.9316252 215.5630402 245.8817274 253.3121876 258.5612270
285.7638535 298.2668346 305.0441137 315.7981503 323.7504799
344.7838737 354.7445680 372.4619974 383.4309539 401.0503436
410.6803492 426.5363525 432.1822185 442.1305811 446.9680374
455.3750618 464.7857249 472.6784615 482.7249547 483.3172839
490.2269772 503.3857435 516.0003036 521.8713833 533.5216595
535.5115286 544.3049366 553.9366477 571.1526733 572.7704085
581.8548208 590.4994136 595.5614047 602.5370203 609.7850152
619.9767583 622.3426701 631.0214757 635.6665794 639.9018180
644.3520746 649.3896702 650.7358743 656.6844685 662.5962466
669.2175430 672.4167785 675.3275653 678.6173394 682.7282901
686.3829230 689.4093580 691.5710244 696.4531873 697.0727344
704.7632828 708.8178936 710.4882027 711.2831871 714.3860668
717.1920312 723.8426128 725.0780471 732.5331798 735.2847138
739.1462761 742.2895702 746.9297236 748.8252646 754.4876370
757.7327879 762.7070838 766.9621678 770.0453867 771.4768953
776.1872896 778.1920497 786.9679904 788.3342076 788.8234289
794.7686707 800.3200533 800.4687450 804.1995664 808.8528632
813.9024181
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 5420
Rtb_to_modes> Number of blocs = 168
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: 9.9890E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9921E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9971E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9979E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.0785E-02
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.1226
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.2590
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.4620
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.9368
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.139
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 1.669
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 2.518
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 2.754
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 3.222
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 3.941
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 5.127
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 5.442
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 5.669
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 6.925
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 7.544
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 7.891
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 8.457
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 8.889
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 10.08
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 10.67
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 11.76
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 12.47
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 13.64
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 14.30
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 15.43
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 15.84
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 16.58
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 16.94
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 17.59
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 18.32
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 18.95
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 19.76
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 19.81
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 20.38
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 21.49
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 22.58
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 23.10
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 24.14
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 24.32
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 25.12
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 26.02
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 27.66
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 27.82
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 28.71
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 29.57
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 30.08
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 30.79
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 31.53
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 32.60
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 32.84
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 33.77
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 34.27
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 34.72
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 35.21
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 35.76
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 35.91
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 36.57
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 37.23
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 37.98
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 38.34
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 38.68
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 39.05
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 39.53
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 39.95
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 40.31
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 40.56
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 41.13
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 41.21
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 42.12
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 42.61
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 42.81
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 42.90
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 43.28
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 43.62
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 44.43
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 44.58
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 45.51
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 45.85
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 46.33
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 46.73
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 47.31
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 47.55
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 48.27
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 48.69
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 49.33
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 49.88
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 50.29
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 50.47
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 51.09
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 51.36
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 52.52
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 52.70
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 52.77
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 53.57
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 54.32
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 54.34
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 54.85
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 55.48
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 56.18
Rtb_to_modes> 106 vectors, with 1008 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 0.99998 1.00000 1.00000
1.00001 1.00000 1.00000 0.99999 1.00002
0.99999 0.99999 1.00001 1.00001 0.99997
1.00000 1.00000 1.00000 1.00001 1.00001
0.99999 0.99998 0.99999 1.00000 1.00000
1.00002 1.00001 1.00001 0.99999 1.00003
1.00001 0.99999 1.00002 1.00000 1.00000
1.00000 0.99999 0.99995 1.00001 0.99999
1.00002 1.00000 0.99999 1.00000 1.00000
1.00000 1.00001 1.00000 0.99998 0.99999
0.99998 1.00001 0.99999 0.99998 1.00000
1.00001 1.00001 1.00001 1.00000 1.00001
0.99999 1.00001 1.00001 0.99998 1.00000
1.00000 0.99998 1.00000 0.99997 1.00002
1.00002 1.00002 0.99999 0.99999 0.99998
1.00001 1.00000 0.99997 0.99997 1.00000
1.00001 1.00001 1.00000 1.00000 1.00000
0.99998 1.00000 1.00001 1.00001 1.00000
1.00000 1.00001 1.00000 1.00002 1.00000
0.99998 0.99999 0.99999 1.00000 0.99999
0.99998 1.00000 1.00000 1.00001 0.99998
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 97560 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 0.99998 1.00000 1.00000
1.00001 1.00000 1.00000 0.99999 1.00002
0.99999 0.99999 1.00001 1.00001 0.99997
1.00000 1.00000 1.00000 1.00001 1.00001
0.99999 0.99998 0.99999 1.00000 1.00000
1.00002 1.00001 1.00001 0.99999 1.00003
1.00001 0.99999 1.00002 1.00000 1.00000
1.00000 0.99999 0.99995 1.00001 0.99999
1.00002 1.00000 0.99999 1.00000 1.00000
1.00000 1.00001 1.00000 0.99998 0.99999
0.99998 1.00001 0.99999 0.99998 1.00000
1.00001 1.00001 1.00001 1.00000 1.00001
0.99999 1.00001 1.00001 0.99998 1.00000
1.00000 0.99998 1.00000 0.99997 1.00002
1.00002 1.00002 0.99999 0.99999 0.99998
1.00001 1.00000 0.99997 0.99997 1.00000
1.00001 1.00001 1.00000 1.00000 1.00000
0.99998 1.00000 1.00001 1.00001 1.00000
1.00000 1.00001 1.00000 1.00002 1.00000
0.99998 0.99999 0.99999 1.00000 0.99999
0.99998 1.00000 1.00000 1.00001 0.99998
1.00001
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> 2402061936281722666.eigenfacs
Openam> file on opening on unit 10:
2402061936281722666.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402061936281722666.atom
Openam> file on opening on unit 11:
2402061936281722666.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 = 671
First residue number = 26
Last residue number = 696
Number of atoms found = 5420
Mean number per residue = 8.1
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9890E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9921E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9971E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9979E-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: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.0785E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1226
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2590
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4620
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9368
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.139
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 1.669
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 2.518
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 2.754
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 3.222
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 3.941
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 5.127
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 5.442
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 5.669
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 6.925
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 7.544
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 7.891
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 8.457
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 8.889
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 10.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 10.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 11.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 12.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 13.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 14.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 15.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 15.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 16.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 16.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 17.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 18.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 18.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 19.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 19.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 20.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 21.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 22.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 23.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 24.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 24.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 25.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 26.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 27.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 27.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 28.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 29.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 30.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 30.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 31.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 32.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 32.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 33.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 34.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 34.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 35.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 35.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 35.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 36.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 37.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 37.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 38.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 38.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 39.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 39.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 39.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 40.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 40.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 41.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 41.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 42.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 42.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 42.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 42.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 43.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 43.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 44.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 44.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 45.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 45.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 46.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 46.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 47.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 47.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 48.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 48.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 49.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 49.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 50.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 50.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 51.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 51.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 52.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 52.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 52.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 53.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 54.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 54.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 54.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 55.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 56.18
Bfactors> 106 vectors, 16260 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 : 0.050785
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= 0.850 for 676 C-alpha atoms.
Bfactors> = 0.117 +/- 0.12
Bfactors> = 41.460 +/- 15.12
Bfactors> Shiftng-fct= 41.343
Bfactors> Scaling-fct= 125.781
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2402061936281722666 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=0
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=100
2402061936281722666.eigenfacs
2402061936281722666.atom
making animated gifs
11 models are in 2402061936281722666.7.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 2402061936281722666.7.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 2402061936281722666.7.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 2402061936281722666 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=0
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=100
2402061936281722666.eigenfacs
2402061936281722666.atom
making animated gifs
11 models are in 2402061936281722666.8.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 2402061936281722666.8.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 2402061936281722666.8.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 2402061936281722666 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=0
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=100
2402061936281722666.eigenfacs
2402061936281722666.atom
making animated gifs
11 models are in 2402061936281722666.9.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 2402061936281722666.9.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 2402061936281722666.9.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 2402061936281722666 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=0
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=100
2402061936281722666.eigenfacs
2402061936281722666.atom
making animated gifs
11 models are in 2402061936281722666.10.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 2402061936281722666.10.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 2402061936281722666.10.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 2402061936281722666 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=-20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=0
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=20
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=40
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=60
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=80
2402061936281722666.eigenfacs
2402061936281722666.atom
calculating perturbed structure for DQ=100
2402061936281722666.eigenfacs
2402061936281722666.atom
making animated gifs
11 models are in 2402061936281722666.11.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 2402061936281722666.11.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 2402061936281722666.11.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
2402061936281722666.10.pdb
2402061936281722666.11.pdb
2402061936281722666.7.pdb
2402061936281722666.8.pdb
2402061936281722666.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m27.163s
user 0m27.067s
sys 0m0.080s
../../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: 2402061936281722666.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
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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
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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