*** ***
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 = 240112135812845752.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 240112135812845752.atom to be opened.
Openam> File opened: 240112135812845752.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 = 527
First residue number = 1
Last residue number = 534
Number of atoms found = 4137
Mean number per residue = 7.9
Pdbmat> Coordinate statistics:
= 11.113069 +/- 12.311487 From: -18.571000 To: 38.391000
= 28.099000 +/- 13.292809 From: -3.497000 To: 59.038000
= 37.189099 +/- 12.833215 From: 1.638000 To: 65.980000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'UNL ' is not a well known amino-acid.
%Pdbmat-W> 1 residue(s) not known.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 2.1921 % Filled.
Pdbmat> 1688428 non-zero elements.
Pdbmat> 184874 atom-atom interactions.
Pdbmat> Number per atom= 89.38 +/- 22.90
Maximum number = 133
Minimum number = 18
Pdbmat> Matrix trace = 3.697480E+06
Pdbmat> Larger element = 494.397
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
527 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 = 240112135812845752.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 240112135812845752.atom to be opened.
Openam> file on opening on unit 11:
240112135812845752.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4137 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> 527 residues.
Blocpdb> 22 atoms in block 1
Block first atom: 1
Blocpdb> 23 atoms in block 2
Block first atom: 23
Blocpdb> 23 atoms in block 3
Block first atom: 46
Blocpdb> 22 atoms in block 4
Block first atom: 69
Blocpdb> 20 atoms in block 5
Block first atom: 91
Blocpdb> 19 atoms in block 6
Block first atom: 111
Blocpdb> 25 atoms in block 7
Block first atom: 130
Blocpdb> 21 atoms in block 8
Block first atom: 155
Blocpdb> 19 atoms in block 9
Block first atom: 176
Blocpdb> 22 atoms in block 10
Block first atom: 195
Blocpdb> 20 atoms in block 11
Block first atom: 217
Blocpdb> 23 atoms in block 12
Block first atom: 237
Blocpdb> 23 atoms in block 13
Block first atom: 260
Blocpdb> 16 atoms in block 14
Block first atom: 283
Blocpdb> 30 atoms in block 15
Block first atom: 299
Blocpdb> 24 atoms in block 16
Block first atom: 329
Blocpdb> 22 atoms in block 17
Block first atom: 353
Blocpdb> 30 atoms in block 18
Block first atom: 375
Blocpdb> 17 atoms in block 19
Block first atom: 405
Blocpdb> 27 atoms in block 20
Block first atom: 422
Blocpdb> 25 atoms in block 21
Block first atom: 449
Blocpdb> 23 atoms in block 22
Block first atom: 474
Blocpdb> 24 atoms in block 23
Block first atom: 497
Blocpdb> 27 atoms in block 24
Block first atom: 521
Blocpdb> 29 atoms in block 25
Block first atom: 548
Blocpdb> 22 atoms in block 26
Block first atom: 577
Blocpdb> 16 atoms in block 27
Block first atom: 599
Blocpdb> 31 atoms in block 28
Block first atom: 615
Blocpdb> 23 atoms in block 29
Block first atom: 646
Blocpdb> 22 atoms in block 30
Block first atom: 669
Blocpdb> 23 atoms in block 31
Block first atom: 691
Blocpdb> 26 atoms in block 32
Block first atom: 714
Blocpdb> 24 atoms in block 33
Block first atom: 740
Blocpdb> 28 atoms in block 34
Block first atom: 764
Blocpdb> 24 atoms in block 35
Block first atom: 792
Blocpdb> 22 atoms in block 36
Block first atom: 816
Blocpdb> 21 atoms in block 37
Block first atom: 838
Blocpdb> 29 atoms in block 38
Block first atom: 859
Blocpdb> 24 atoms in block 39
Block first atom: 888
Blocpdb> 19 atoms in block 40
Block first atom: 912
Blocpdb> 22 atoms in block 41
Block first atom: 931
Blocpdb> 19 atoms in block 42
Block first atom: 953
Blocpdb> 23 atoms in block 43
Block first atom: 972
Blocpdb> 24 atoms in block 44
Block first atom: 995
Blocpdb> 29 atoms in block 45
Block first atom: 1019
Blocpdb> 24 atoms in block 46
Block first atom: 1048
Blocpdb> 25 atoms in block 47
Block first atom: 1072
Blocpdb> 22 atoms in block 48
Block first atom: 1097
Blocpdb> 20 atoms in block 49
Block first atom: 1119
Blocpdb> 30 atoms in block 50
Block first atom: 1139
Blocpdb> 20 atoms in block 51
Block first atom: 1169
Blocpdb> 23 atoms in block 52
Block first atom: 1189
Blocpdb> 23 atoms in block 53
Block first atom: 1212
Blocpdb> 19 atoms in block 54
Block first atom: 1235
Blocpdb> 21 atoms in block 55
Block first atom: 1254
Blocpdb> 19 atoms in block 56
Block first atom: 1275
Blocpdb> 20 atoms in block 57
Block first atom: 1294
Blocpdb> 28 atoms in block 58
Block first atom: 1314
Blocpdb> 21 atoms in block 59
Block first atom: 1342
Blocpdb> 30 atoms in block 60
Block first atom: 1363
Blocpdb> 26 atoms in block 61
Block first atom: 1393
Blocpdb> 28 atoms in block 62
Block first atom: 1419
Blocpdb> 19 atoms in block 63
Block first atom: 1447
Blocpdb> 24 atoms in block 64
Block first atom: 1466
Blocpdb> 21 atoms in block 65
Block first atom: 1490
Blocpdb> 23 atoms in block 66
Block first atom: 1511
Blocpdb> 20 atoms in block 67
Block first atom: 1534
Blocpdb> 13 atoms in block 68
Block first atom: 1554
Blocpdb> 17 atoms in block 69
Block first atom: 1567
Blocpdb> 26 atoms in block 70
Block first atom: 1584
Blocpdb> 21 atoms in block 71
Block first atom: 1610
Blocpdb> 21 atoms in block 72
Block first atom: 1631
Blocpdb> 27 atoms in block 73
Block first atom: 1652
Blocpdb> 27 atoms in block 74
Block first atom: 1679
Blocpdb> 25 atoms in block 75
Block first atom: 1706
Blocpdb> 16 atoms in block 76
Block first atom: 1731
Blocpdb> 21 atoms in block 77
Block first atom: 1747
Blocpdb> 26 atoms in block 78
Block first atom: 1768
Blocpdb> 19 atoms in block 79
Block first atom: 1794
Blocpdb> 21 atoms in block 80
Block first atom: 1813
Blocpdb> 26 atoms in block 81
Block first atom: 1834
Blocpdb> 23 atoms in block 82
Block first atom: 1860
Blocpdb> 21 atoms in block 83
Block first atom: 1883
Blocpdb> 27 atoms in block 84
Block first atom: 1904
Blocpdb> 22 atoms in block 85
Block first atom: 1931
Blocpdb> 19 atoms in block 86
Block first atom: 1953
Blocpdb> 22 atoms in block 87
Block first atom: 1972
Blocpdb> 26 atoms in block 88
Block first atom: 1994
Blocpdb> 25 atoms in block 89
Block first atom: 2020
Blocpdb> 21 atoms in block 90
Block first atom: 2045
Blocpdb> 25 atoms in block 91
Block first atom: 2066
Blocpdb> 24 atoms in block 92
Block first atom: 2091
Blocpdb> 30 atoms in block 93
Block first atom: 2115
Blocpdb> 23 atoms in block 94
Block first atom: 2145
Blocpdb> 26 atoms in block 95
Block first atom: 2168
Blocpdb> 25 atoms in block 96
Block first atom: 2194
Blocpdb> 28 atoms in block 97
Block first atom: 2219
Blocpdb> 25 atoms in block 98
Block first atom: 2247
Blocpdb> 23 atoms in block 99
Block first atom: 2272
Blocpdb> 21 atoms in block 100
Block first atom: 2295
Blocpdb> 25 atoms in block 101
Block first atom: 2316
Blocpdb> 23 atoms in block 102
Block first atom: 2341
Blocpdb> 22 atoms in block 103
Block first atom: 2364
Blocpdb> 18 atoms in block 104
Block first atom: 2386
Blocpdb> 28 atoms in block 105
Block first atom: 2404
Blocpdb> 25 atoms in block 106
Block first atom: 2432
Blocpdb> 24 atoms in block 107
Block first atom: 2457
Blocpdb> 19 atoms in block 108
Block first atom: 2481
Blocpdb> 25 atoms in block 109
Block first atom: 2500
Blocpdb> 21 atoms in block 110
Block first atom: 2525
Blocpdb> 27 atoms in block 111
Block first atom: 2546
Blocpdb> 21 atoms in block 112
Block first atom: 2573
Blocpdb> 22 atoms in block 113
Block first atom: 2594
Blocpdb> 23 atoms in block 114
Block first atom: 2616
Blocpdb> 18 atoms in block 115
Block first atom: 2639
Blocpdb> 23 atoms in block 116
Block first atom: 2657
Blocpdb> 25 atoms in block 117
Block first atom: 2680
Blocpdb> 23 atoms in block 118
Block first atom: 2705
Blocpdb> 20 atoms in block 119
Block first atom: 2728
Blocpdb> 21 atoms in block 120
Block first atom: 2748
Blocpdb> 22 atoms in block 121
Block first atom: 2769
Blocpdb> 21 atoms in block 122
Block first atom: 2791
Blocpdb> 20 atoms in block 123
Block first atom: 2812
Blocpdb> 19 atoms in block 124
Block first atom: 2832
Blocpdb> 29 atoms in block 125
Block first atom: 2851
Blocpdb> 29 atoms in block 126
Block first atom: 2880
Blocpdb> 24 atoms in block 127
Block first atom: 2909
Blocpdb> 17 atoms in block 128
Block first atom: 2933
Blocpdb> 25 atoms in block 129
Block first atom: 2950
Blocpdb> 23 atoms in block 130
Block first atom: 2975
Blocpdb> 24 atoms in block 131
Block first atom: 2998
Blocpdb> 19 atoms in block 132
Block first atom: 3022
Blocpdb> 26 atoms in block 133
Block first atom: 3041
Blocpdb> 21 atoms in block 134
Block first atom: 3067
Blocpdb> 23 atoms in block 135
Block first atom: 3088
Blocpdb> 28 atoms in block 136
Block first atom: 3111
Blocpdb> 29 atoms in block 137
Block first atom: 3139
Blocpdb> 27 atoms in block 138
Block first atom: 3168
Blocpdb> 16 atoms in block 139
Block first atom: 3195
Blocpdb> 27 atoms in block 140
Block first atom: 3211
Blocpdb> 34 atoms in block 141
Block first atom: 3238
Blocpdb> 29 atoms in block 142
Block first atom: 3272
Blocpdb> 19 atoms in block 143
Block first atom: 3301
Blocpdb> 29 atoms in block 144
Block first atom: 3320
Blocpdb> 27 atoms in block 145
Block first atom: 3349
Blocpdb> 19 atoms in block 146
Block first atom: 3376
Blocpdb> 22 atoms in block 147
Block first atom: 3395
Blocpdb> 29 atoms in block 148
Block first atom: 3417
Blocpdb> 27 atoms in block 149
Block first atom: 3446
Blocpdb> 23 atoms in block 150
Block first atom: 3473
Blocpdb> 22 atoms in block 151
Block first atom: 3496
Blocpdb> 23 atoms in block 152
Block first atom: 3518
Blocpdb> 27 atoms in block 153
Block first atom: 3541
Blocpdb> 20 atoms in block 154
Block first atom: 3568
Blocpdb> 22 atoms in block 155
Block first atom: 3588
Blocpdb> 28 atoms in block 156
Block first atom: 3610
Blocpdb> 26 atoms in block 157
Block first atom: 3638
Blocpdb> 31 atoms in block 158
Block first atom: 3664
Blocpdb> 23 atoms in block 159
Block first atom: 3695
Blocpdb> 20 atoms in block 160
Block first atom: 3718
Blocpdb> 23 atoms in block 161
Block first atom: 3738
Blocpdb> 6 atoms in block 162
Block first atom: 3761
Blocpdb> 29 atoms in block 163
Block first atom: 3767
Blocpdb> 26 atoms in block 164
Block first atom: 3796
Blocpdb> 22 atoms in block 165
Block first atom: 3822
Blocpdb> 24 atoms in block 166
Block first atom: 3844
Blocpdb> 27 atoms in block 167
Block first atom: 3868
Blocpdb> 23 atoms in block 168
Block first atom: 3895
Blocpdb> 21 atoms in block 169
Block first atom: 3918
Blocpdb> 26 atoms in block 170
Block first atom: 3939
Blocpdb> 25 atoms in block 171
Block first atom: 3965
Blocpdb> 27 atoms in block 172
Block first atom: 3990
Blocpdb> 21 atoms in block 173
Block first atom: 4017
Blocpdb> 33 atoms in block 174
Block first atom: 4038
Blocpdb> 25 atoms in block 175
Block first atom: 4071
Blocpdb> 24 atoms in block 176
Block first atom: 4096
Blocpdb> 18 atoms in block 177
Block first atom: 4119
Blocpdb> 177 blocks.
Blocpdb> At most, 34 atoms in each of them.
Blocpdb> At least, 6 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> 1688605 matrix lines read.
Prepmat> Matrix order = 12411
Prepmat> Matrix trace = 3697480.0000
Prepmat> Last element read: 12411 12411 135.0360
Prepmat> 15754 lines saved.
Prepmat> 13816 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: 4137
RTB> Total mass = 4137.0000
RTB> Number of atoms found in matrix: 4137
RTB> Number of blocks = 177
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 255321.3156
RTB> 67077 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 = 1062
Diagstd> Nb of non-zero elements: 67077
Diagstd> Projected matrix trace = 255321.3156
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1062 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 255321.3156
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 3.2014968 3.9646225 4.3302240 6.6032308
7.0359981 7.9200979 8.7479104 10.2621588 10.8048166
11.7004575 12.1523433 13.7422608 14.2482281 15.4753673
16.5279399 17.1442322 17.8109849 18.3675163 19.1449122
19.5645854 21.2092940 21.5281580 22.3022662 23.7326700
24.1503591 24.5286977 25.1788034 26.4318080 27.8038714
28.2892009 29.2728399 30.1790117 31.0959684 31.4464027
32.2292778 33.1017664 33.7715221 34.6648536 35.0708442
36.0379416 36.2758181 37.8796354 38.8006462 39.0800497
40.1486227 40.8417665 41.2649041 41.2846163 41.9309456
42.8071777 43.8087973 44.6116566 45.7270535 46.1480210
46.7643686 47.4737345 48.2497926 48.8708333 49.3564049
50.4859933 51.0329235 51.4262741 51.8549160 52.0028519
52.8140331 53.2591029 53.5830895 54.7998214 55.2821539
55.5782805 56.1295982 57.1271087 57.2304008 58.2564691
58.7569385 59.6420819 59.9040084 60.3564366 60.4638548
60.8952553 62.0915538 62.6743578 63.6284665 64.1896948
64.9188211 65.0568250 65.5598073 67.1078086 67.1916081
67.6122707 68.1866254 68.4430985 69.3814892 69.9767120
70.4192129 71.0393361 71.9328988 72.1473824 72.6733196
72.9524262
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034325 0.0034326 0.0034329 0.0034331 0.0034335
0.0034339 194.2995603 216.2201677 225.9698322 279.0445335
288.0435377 305.6050703 321.1792235 347.8681331 356.9472004
371.4468692 378.5517827 402.5542099 409.8979152 427.1847726
441.4735035 449.6289854 458.2888040 465.3936968 475.1404116
480.3199268 500.1017644 503.8470461 512.8256958 529.0157237
533.6506920 537.8145233 544.8950009 558.2885428 572.5954806
577.5713209 587.5268372 596.5512874 605.5462558 608.9487818
616.4822361 624.7710038 631.0599195 639.3519076 643.0850155
651.8914259 654.0393647 668.3411093 676.4173823 678.8484548
688.0668047 693.9809339 697.5666357 697.7332289 703.1736832
710.4828153 718.7468354 725.3029692 734.3141368 737.6864748
742.5963628 748.2073647 754.2980862 759.1369878 762.8989891
771.5795930 775.7477137 778.7316219 781.9702806 783.0849208
789.1688723 792.4871042 794.8938838 803.8682051 807.3981654
809.5577474 813.5631084 820.7604148 821.5020927 828.8336207
832.3861778 838.6324785 840.4719464 843.6398312 844.3902228
847.3971679 855.6803213 859.6867372 866.2056426 870.0173946
874.9446757 875.8741567 879.2535179 889.5734424 890.1286872
892.9107286 896.6952704 898.3800756 904.5177396 908.3893762
911.2569709 915.2605157 920.9987939 922.3708511 925.7266779
927.5026312
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4137
Rtb_to_modes> Number of blocs = 177
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: 9.9916E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9921E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9936E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9952E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9971E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 9.9998E-10
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 3.201
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 3.965
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 4.330
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 6.603
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 7.036
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 7.920
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 8.748
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 10.26
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 10.80
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 11.70
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 12.15
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 13.74
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 14.25
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 15.48
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 16.53
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 17.14
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 17.81
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 18.37
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 19.14
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 19.56
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 21.21
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 21.53
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 22.30
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 23.73
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 24.15
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 24.53
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 25.18
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 26.43
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 27.80
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 28.29
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 29.27
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 30.18
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 31.10
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 31.45
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 32.23
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 33.10
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 33.77
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 34.66
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 35.07
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 36.04
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 36.28
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 37.88
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 38.80
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 39.08
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 40.15
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 40.84
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 41.26
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 41.28
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 41.93
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 42.81
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 43.81
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 44.61
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 45.73
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 46.15
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 46.76
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 47.47
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 48.25
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 48.87
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 49.36
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 50.49
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 51.03
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 51.43
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 51.85
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 52.00
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 52.81
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 53.26
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 53.58
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 54.80
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 55.28
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 55.58
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 56.13
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 57.13
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 57.23
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 58.26
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 58.76
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 59.64
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 59.90
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 60.36
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 60.46
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 60.90
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 62.09
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 62.67
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 63.63
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 64.19
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 64.92
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 65.06
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 65.56
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 67.11
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 67.19
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 67.61
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 68.19
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 68.44
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 69.38
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 69.98
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 70.42
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 71.04
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 71.93
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 72.15
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 72.67
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 72.95
Rtb_to_modes> 106 vectors, with 1062 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00002 1.00000 1.00002 1.00000 1.00001
1.00000 0.99997 0.99996 1.00000 1.00002
0.99999 1.00001 1.00002 1.00000 0.99999
1.00003 1.00001 1.00002 1.00001 1.00002
1.00003 0.99998 0.99999 1.00001 0.99998
1.00001 1.00001 1.00001 1.00000 0.99998
1.00000 1.00000 0.99999 0.99999 1.00001
0.99999 0.99999 1.00000 1.00000 0.99999
0.99998 1.00003 0.99997 1.00001 0.99999
1.00000 1.00001 1.00001 0.99997 0.99999
1.00000 1.00001 1.00001 0.99999 1.00001
1.00001 0.99999 0.99999 0.99999 0.99999
0.99999 1.00000 0.99998 0.99999 0.99999
1.00001 1.00001 1.00000 0.99998 0.99999
1.00000 0.99999 1.00000 1.00000 0.99999
1.00001 1.00001 1.00000 1.00003 0.99999
1.00000 1.00001 0.99998 0.99999 1.00001
1.00002 0.99999 1.00001 1.00000 1.00000
1.00002 0.99999 1.00000 1.00001 1.00000
0.99999 1.00001 1.00000 0.99999 1.00000
0.99999 1.00001 1.00000 0.99999 1.00001
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 74466 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00002 1.00000 1.00002 1.00000 1.00001
1.00000 0.99997 0.99996 1.00000 1.00002
0.99999 1.00001 1.00002 1.00000 0.99999
1.00003 1.00001 1.00002 1.00001 1.00002
1.00003 0.99998 0.99999 1.00001 0.99998
1.00001 1.00001 1.00001 1.00000 0.99998
1.00000 1.00000 0.99999 0.99999 1.00001
0.99999 0.99999 1.00000 1.00000 0.99999
0.99998 1.00003 0.99997 1.00001 0.99999
1.00000 1.00001 1.00001 0.99997 0.99999
1.00000 1.00001 1.00001 0.99999 1.00001
1.00001 0.99999 0.99999 0.99999 0.99999
0.99999 1.00000 0.99998 0.99999 0.99999
1.00001 1.00001 1.00000 0.99998 0.99999
1.00000 0.99999 1.00000 1.00000 0.99999
1.00001 1.00001 1.00000 1.00003 0.99999
1.00000 1.00001 0.99998 0.99999 1.00001
1.00002 0.99999 1.00001 1.00000 1.00000
1.00002 0.99999 1.00000 1.00001 1.00000
0.99999 1.00001 1.00000 0.99999 1.00000
0.99999 1.00001 1.00000 0.99999 1.00001
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> 240112135812845752.eigenfacs
Openam> file on opening on unit 10:
240112135812845752.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240112135812845752.atom
Openam> file on opening on unit 11:
240112135812845752.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 = 527
First residue number = 1
Last residue number = 534
Number of atoms found = 4137
Mean number per residue = 7.9
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9916E-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: 9.9936E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9952E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9971E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9998E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 3.201
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 3.965
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 4.330
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 6.603
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 7.036
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 7.920
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 8.748
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 10.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 10.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 11.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 12.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 13.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 14.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 15.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 16.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 17.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 17.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 18.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 19.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 19.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 21.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 21.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 22.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 23.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 24.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 24.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 25.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 26.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 27.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 28.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 29.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 30.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 31.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 31.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 32.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 33.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 33.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 34.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 35.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 36.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 36.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 37.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 38.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 39.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 40.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 40.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 41.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 41.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 41.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 42.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 43.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 44.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 45.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 46.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 46.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 47.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 48.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 48.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 49.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 50.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 51.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 51.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 51.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 52.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 52.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 53.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 53.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 54.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 55.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 55.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 56.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 57.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 57.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 58.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 58.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 59.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 59.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 60.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 60.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 60.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 62.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 62.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 63.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 64.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 64.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 65.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 65.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 67.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 67.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 67.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 68.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 68.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 69.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 69.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 70.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 71.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 71.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 72.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 72.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 72.95
Bfactors> 106 vectors, 12411 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 : 3.201000
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
%Bfactors-Wn> Experimental B-factors are nearly constant !
Bfactors> = 0.015 +/- 0.02
Bfactors> = 20.000 +/- 0.00
Bfactors> Shiftng-fct= 19.985
Bfactors> Scaling-fct= 0.000
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240112135812845752 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=0
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=100
240112135812845752.eigenfacs
240112135812845752.atom
making animated gifs
11 models are in 240112135812845752.7.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 240112135812845752.7.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 240112135812845752.7.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 240112135812845752 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=0
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=100
240112135812845752.eigenfacs
240112135812845752.atom
making animated gifs
11 models are in 240112135812845752.8.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 240112135812845752.8.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 240112135812845752.8.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 240112135812845752 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=0
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=100
240112135812845752.eigenfacs
240112135812845752.atom
making animated gifs
11 models are in 240112135812845752.9.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 240112135812845752.9.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 240112135812845752.9.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 240112135812845752 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=0
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=100
240112135812845752.eigenfacs
240112135812845752.atom
making animated gifs
11 models are in 240112135812845752.10.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 240112135812845752.10.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 240112135812845752.10.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 240112135812845752 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=-20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=0
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=20
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=40
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=60
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=80
240112135812845752.eigenfacs
240112135812845752.atom
calculating perturbed structure for DQ=100
240112135812845752.eigenfacs
240112135812845752.atom
making animated gifs
11 models are in 240112135812845752.11.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 240112135812845752.11.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 240112135812845752.11.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
240112135812845752.10.pdb
240112135812845752.11.pdb
240112135812845752.7.pdb
240112135812845752.8.pdb
240112135812845752.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m22.573s
user 0m22.489s
sys 0m0.084s
../../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: 240112135812845752.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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