*** 01-JUN-22 ***
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 = 24012301594889987.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 24012301594889987.atom to be opened.
Openam> File opened: 24012301594889987.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 = 400
First residue number = 1
Last residue number = 400
Number of atoms found = 3166
Mean number per residue = 7.9
Pdbmat> Coordinate statistics:
= -0.561319 +/- 15.921649 From: -53.006000 To: 31.289000
= 0.593655 +/- 10.882845 From: -23.793000 To: 29.528000
= 1.963219 +/- 14.998822 From: -28.105000 To: 48.835000
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 2.6351 % Filled.
Pdbmat> 1188709 non-zero elements.
Pdbmat> 129987 atom-atom interactions.
Pdbmat> Number per atom= 82.11 +/- 24.47
Maximum number = 134
Minimum number = 8
Pdbmat> Matrix trace = 2.599740E+06
Pdbmat> Larger element = 507.342
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
400 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 = 24012301594889987.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 24012301594889987.atom to be opened.
Openam> file on opening on unit 11:
24012301594889987.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 3166 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> 400 residues.
Blocpdb> 18 atoms in block 1
Block first atom: 1
Blocpdb> 26 atoms in block 2
Block first atom: 19
Blocpdb> 23 atoms in block 3
Block first atom: 45
Blocpdb> 26 atoms in block 4
Block first atom: 68
Blocpdb> 24 atoms in block 5
Block first atom: 94
Blocpdb> 25 atoms in block 6
Block first atom: 118
Blocpdb> 28 atoms in block 7
Block first atom: 143
Blocpdb> 19 atoms in block 8
Block first atom: 171
Blocpdb> 23 atoms in block 9
Block first atom: 190
Blocpdb> 21 atoms in block 10
Block first atom: 213
Blocpdb> 22 atoms in block 11
Block first atom: 234
Blocpdb> 25 atoms in block 12
Block first atom: 256
Blocpdb> 20 atoms in block 13
Block first atom: 281
Blocpdb> 21 atoms in block 14
Block first atom: 301
Blocpdb> 23 atoms in block 15
Block first atom: 322
Blocpdb> 25 atoms in block 16
Block first atom: 345
Blocpdb> 32 atoms in block 17
Block first atom: 370
Blocpdb> 28 atoms in block 18
Block first atom: 402
Blocpdb> 18 atoms in block 19
Block first atom: 430
Blocpdb> 35 atoms in block 20
Block first atom: 448
Blocpdb> 20 atoms in block 21
Block first atom: 483
Blocpdb> 27 atoms in block 22
Block first atom: 503
Blocpdb> 21 atoms in block 23
Block first atom: 530
Blocpdb> 19 atoms in block 24
Block first atom: 551
Blocpdb> 20 atoms in block 25
Block first atom: 570
Blocpdb> 26 atoms in block 26
Block first atom: 590
Blocpdb> 27 atoms in block 27
Block first atom: 616
Blocpdb> 25 atoms in block 28
Block first atom: 643
Blocpdb> 20 atoms in block 29
Block first atom: 668
Blocpdb> 20 atoms in block 30
Block first atom: 688
Blocpdb> 21 atoms in block 31
Block first atom: 708
Blocpdb> 28 atoms in block 32
Block first atom: 729
Blocpdb> 23 atoms in block 33
Block first atom: 757
Blocpdb> 28 atoms in block 34
Block first atom: 780
Blocpdb> 24 atoms in block 35
Block first atom: 808
Blocpdb> 23 atoms in block 36
Block first atom: 832
Blocpdb> 29 atoms in block 37
Block first atom: 855
Blocpdb> 24 atoms in block 38
Block first atom: 884
Blocpdb> 24 atoms in block 39
Block first atom: 908
Blocpdb> 23 atoms in block 40
Block first atom: 932
Blocpdb> 26 atoms in block 41
Block first atom: 955
Blocpdb> 25 atoms in block 42
Block first atom: 981
Blocpdb> 30 atoms in block 43
Block first atom: 1006
Blocpdb> 21 atoms in block 44
Block first atom: 1036
Blocpdb> 21 atoms in block 45
Block first atom: 1057
Blocpdb> 29 atoms in block 46
Block first atom: 1078
Blocpdb> 29 atoms in block 47
Block first atom: 1107
Blocpdb> 21 atoms in block 48
Block first atom: 1136
Blocpdb> 19 atoms in block 49
Block first atom: 1157
Blocpdb> 23 atoms in block 50
Block first atom: 1176
Blocpdb> 27 atoms in block 51
Block first atom: 1199
Blocpdb> 18 atoms in block 52
Block first atom: 1226
Blocpdb> 18 atoms in block 53
Block first atom: 1244
Blocpdb> 21 atoms in block 54
Block first atom: 1262
Blocpdb> 26 atoms in block 55
Block first atom: 1283
Blocpdb> 27 atoms in block 56
Block first atom: 1309
Blocpdb> 28 atoms in block 57
Block first atom: 1336
Blocpdb> 20 atoms in block 58
Block first atom: 1364
Blocpdb> 20 atoms in block 59
Block first atom: 1384
Blocpdb> 23 atoms in block 60
Block first atom: 1404
Blocpdb> 25 atoms in block 61
Block first atom: 1427
Blocpdb> 26 atoms in block 62
Block first atom: 1452
Blocpdb> 23 atoms in block 63
Block first atom: 1478
Blocpdb> 22 atoms in block 64
Block first atom: 1501
Blocpdb> 25 atoms in block 65
Block first atom: 1523
Blocpdb> 25 atoms in block 66
Block first atom: 1548
Blocpdb> 15 atoms in block 67
Block first atom: 1573
Blocpdb> 19 atoms in block 68
Block first atom: 1588
Blocpdb> 28 atoms in block 69
Block first atom: 1607
Blocpdb> 22 atoms in block 70
Block first atom: 1635
Blocpdb> 27 atoms in block 71
Block first atom: 1657
Blocpdb> 25 atoms in block 72
Block first atom: 1684
Blocpdb> 16 atoms in block 73
Block first atom: 1709
Blocpdb> 24 atoms in block 74
Block first atom: 1725
Blocpdb> 23 atoms in block 75
Block first atom: 1749
Blocpdb> 30 atoms in block 76
Block first atom: 1772
Blocpdb> 19 atoms in block 77
Block first atom: 1802
Blocpdb> 20 atoms in block 78
Block first atom: 1821
Blocpdb> 22 atoms in block 79
Block first atom: 1841
Blocpdb> 21 atoms in block 80
Block first atom: 1863
Blocpdb> 26 atoms in block 81
Block first atom: 1884
Blocpdb> 27 atoms in block 82
Block first atom: 1910
Blocpdb> 19 atoms in block 83
Block first atom: 1937
Blocpdb> 26 atoms in block 84
Block first atom: 1956
Blocpdb> 28 atoms in block 85
Block first atom: 1982
Blocpdb> 25 atoms in block 86
Block first atom: 2010
Blocpdb> 16 atoms in block 87
Block first atom: 2035
Blocpdb> 16 atoms in block 88
Block first atom: 2051
Blocpdb> 19 atoms in block 89
Block first atom: 2067
Blocpdb> 29 atoms in block 90
Block first atom: 2086
Blocpdb> 23 atoms in block 91
Block first atom: 2115
Blocpdb> 29 atoms in block 92
Block first atom: 2138
Blocpdb> 23 atoms in block 93
Block first atom: 2167
Blocpdb> 31 atoms in block 94
Block first atom: 2190
Blocpdb> 22 atoms in block 95
Block first atom: 2221
Blocpdb> 21 atoms in block 96
Block first atom: 2243
Blocpdb> 23 atoms in block 97
Block first atom: 2264
Blocpdb> 27 atoms in block 98
Block first atom: 2287
Blocpdb> 33 atoms in block 99
Block first atom: 2314
Blocpdb> 29 atoms in block 100
Block first atom: 2347
Blocpdb> 30 atoms in block 101
Block first atom: 2376
Blocpdb> 24 atoms in block 102
Block first atom: 2406
Blocpdb> 20 atoms in block 103
Block first atom: 2430
Blocpdb> 30 atoms in block 104
Block first atom: 2450
Blocpdb> 27 atoms in block 105
Block first atom: 2480
Blocpdb> 19 atoms in block 106
Block first atom: 2507
Blocpdb> 21 atoms in block 107
Block first atom: 2526
Blocpdb> 19 atoms in block 108
Block first atom: 2547
Blocpdb> 18 atoms in block 109
Block first atom: 2566
Blocpdb> 26 atoms in block 110
Block first atom: 2584
Blocpdb> 21 atoms in block 111
Block first atom: 2610
Blocpdb> 20 atoms in block 112
Block first atom: 2631
Blocpdb> 31 atoms in block 113
Block first atom: 2651
Blocpdb> 27 atoms in block 114
Block first atom: 2682
Blocpdb> 21 atoms in block 115
Block first atom: 2709
Blocpdb> 22 atoms in block 116
Block first atom: 2730
Blocpdb> 22 atoms in block 117
Block first atom: 2752
Blocpdb> 24 atoms in block 118
Block first atom: 2774
Blocpdb> 25 atoms in block 119
Block first atom: 2798
Blocpdb> 19 atoms in block 120
Block first atom: 2823
Blocpdb> 28 atoms in block 121
Block first atom: 2842
Blocpdb> 23 atoms in block 122
Block first atom: 2870
Blocpdb> 26 atoms in block 123
Block first atom: 2893
Blocpdb> 24 atoms in block 124
Block first atom: 2919
Blocpdb> 29 atoms in block 125
Block first atom: 2943
Blocpdb> 23 atoms in block 126
Block first atom: 2972
Blocpdb> 26 atoms in block 127
Block first atom: 2995
Blocpdb> 21 atoms in block 128
Block first atom: 3021
Blocpdb> 19 atoms in block 129
Block first atom: 3042
Blocpdb> 24 atoms in block 130
Block first atom: 3061
Blocpdb> 31 atoms in block 131
Block first atom: 3085
Blocpdb> 23 atoms in block 132
Block first atom: 3116
Blocpdb> 21 atoms in block 133
Block first atom: 3139
Blocpdb> 7 atoms in block 134
Block first atom: 3159
Blocpdb> 134 blocks.
Blocpdb> At most, 35 atoms in each of them.
Blocpdb> At least, 7 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> 1188843 matrix lines read.
Prepmat> Matrix order = 9498
Prepmat> Matrix trace = 2599740.0000
Prepmat> Last element read: 9498 9498 156.0819
Prepmat> 9046 lines saved.
Prepmat> 7764 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: 3166
RTB> Total mass = 3166.0000
RTB> Number of atoms found in matrix: 3166
RTB> Number of blocks = 134
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 173718.1555
RTB> 44106 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 = 804
Diagstd> Nb of non-zero elements: 44106
Diagstd> Projected matrix trace = 173718.1555
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 804 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 173718.1555
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 0.0377493 0.0771325 0.3638924 0.5396255
0.5888894 0.7619864 1.2696796 1.7167135 2.7654081
3.1725256 3.6754561 4.3944267 4.6611661 5.5329133
6.8541420 7.2062025 7.6143420 8.3470240 9.0758845
10.0246662 10.6499292 12.1750390 13.3404266 13.8942743
14.6732081 15.8117142 16.5250230 16.6664755 17.6227199
18.1931873 19.0200926 19.8310402 20.2536151 20.7556255
21.6661232 22.2260384 23.1163416 23.7855526 26.4348518
26.5843912 27.4384543 28.2079065 29.5750170 30.6308925
31.7152270 32.5516418 33.1441658 33.5049546 34.8663745
35.1556318 35.3722578 36.0703026 36.9975035 37.4285294
37.8335166 39.6897706 40.0073858 41.5451195 41.8463826
42.2268008 43.5755994 43.6667918 44.0343823 44.9253373
45.2278854 45.8300807 46.6215756 47.1446561 47.7956388
48.3615918 49.5638995 50.4413539 50.5408723 51.5749586
52.3498284 53.2036487 53.5028266 54.0752217 54.4734664
55.0504100 55.8179889 56.2262347 56.7131732 57.1542103
57.8962608 58.5861571 59.0935984 59.3088452 59.8390449
60.3683272 61.2280924 61.4344434 61.6818614 62.6658493
62.6988050 63.5735537 64.4345694 64.7881102 65.6291601
66.0463408
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034300 0.0034328 0.0034335 0.0034342 0.0034344
0.0034345 21.0983976 30.1587964 65.5061067 79.7703536
83.3320654 94.7913869 122.3608124 142.2801107 180.5821809
193.4184284 208.1857024 227.6388542 234.4458617 255.4301808
284.2967068 291.5066802 299.6480595 313.7336563 327.1446030
343.8192905 354.3795401 378.9051082 396.6250494 404.7745647
415.9659861 431.8021081 441.4345452 443.3198367 455.8602766
463.1798685 473.5889867 483.5796624 488.7047460 494.7242434
505.4589425 511.9485414 522.1013687 529.6047886 558.3206873
559.8976442 568.8203189 576.7408436 590.5515067 601.0008769
611.5460883 619.5576580 625.1710042 628.5644249 641.2076207
643.8619109 645.8425750 652.1840500 660.5131836 664.3495759
667.9341302 684.1236039 686.8554795 699.9310929 702.4642730
705.6500390 716.8313077 717.5809869 720.5949839 727.8484369
730.2951588 735.1409094 741.4617526 745.6096435 750.7397568
755.1714693 764.5009227 771.2384051 771.9988382 779.8565503
785.6930499 792.0744217 794.2983196 798.5358799 801.4709517
805.7040731 811.3016751 814.2631494 817.7814478 820.9550802
826.2672477 831.1756011 834.7674350 836.2863615 840.0160940
843.7229278 849.7098343 851.1404766 852.8526747 859.6283807
859.8543880 865.8317846 871.6753114 874.0634024 879.7184560
882.5100522
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 3166
Rtb_to_modes> Number of blocs = 134
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: 9.9769E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9933E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9972E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 3.7749E-02
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 7.7133E-02
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.3639
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.5396
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.5889
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.7620
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 1.270
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 1.717
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 2.765
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 3.173
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 3.675
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 4.394
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 4.661
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 5.533
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 6.854
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 7.206
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 7.614
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 8.347
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 9.076
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 10.02
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 10.65
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 12.18
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 13.34
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 13.89
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 14.67
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 15.81
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 16.53
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 16.67
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 17.62
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 18.19
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 19.02
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 19.83
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 20.25
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 20.76
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 21.67
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 22.23
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 23.12
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 23.79
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 26.43
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 26.58
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 27.44
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 28.21
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 29.58
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 30.63
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 31.72
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 32.55
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 33.14
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 33.50
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 34.87
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 35.16
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 35.37
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 36.07
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 37.00
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 37.43
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 37.83
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 39.69
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 40.01
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 41.55
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 41.85
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 42.23
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 43.58
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 43.67
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 44.03
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 44.93
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 45.23
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 45.83
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 46.62
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 47.14
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 47.80
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 48.36
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 49.56
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 50.44
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 50.54
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 51.57
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 52.35
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 53.20
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 53.50
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 54.08
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 54.47
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 55.05
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 55.82
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 56.23
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 56.71
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 57.15
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 57.90
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 58.59
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 59.09
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 59.31
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 59.84
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 60.37
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 61.23
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 61.43
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 61.68
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 62.67
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 62.70
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 63.57
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 64.43
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 64.79
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 65.63
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 66.05
Rtb_to_modes> 106 vectors, with 804 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 0.99998 1.00000 1.00000 1.00000
1.00000 0.99999 1.00001 1.00002 0.99999
1.00001 1.00006 0.99997 1.00000 1.00002
0.99997 1.00000 1.00001 0.99999 0.99999
0.99999 0.99997 0.99999 1.00001 0.99999
1.00000 0.99999 1.00003 1.00000 1.00002
0.99999 0.99999 0.99999 1.00000 0.99998
1.00001 1.00000 0.99996 0.99999 1.00000
0.99999 1.00000 1.00002 1.00002 0.99999
1.00001 0.99998 0.99999 1.00000 0.99998
0.99996 1.00001 0.99999 1.00002 1.00001
1.00000 0.99998 1.00000 0.99999 0.99998
0.99997 0.99998 1.00001 1.00002 0.99997
1.00001 0.99999 0.99999 1.00001 0.99999
0.99997 1.00001 1.00001 0.99999 1.00001
1.00000 1.00001 1.00004 1.00001 0.99999
0.99999 1.00000 0.99999 1.00002 1.00000
1.00000 0.99999 1.00000 1.00003 0.99999
1.00001 0.99999 1.00001 1.00000 1.00000
0.99999 1.00000 1.00002 0.99995 1.00001
1.00002 0.99997 1.00001 1.00000 1.00000
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 56988 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 0.99998 1.00000 1.00000 1.00000
1.00000 0.99999 1.00001 1.00002 0.99999
1.00001 1.00006 0.99997 1.00000 1.00002
0.99997 1.00000 1.00001 0.99999 0.99999
0.99999 0.99997 0.99999 1.00001 0.99999
1.00000 0.99999 1.00003 1.00000 1.00002
0.99999 0.99999 0.99999 1.00000 0.99998
1.00001 1.00000 0.99996 0.99999 1.00000
0.99999 1.00000 1.00002 1.00002 0.99999
1.00001 0.99998 0.99999 1.00000 0.99998
0.99996 1.00001 0.99999 1.00002 1.00001
1.00000 0.99998 1.00000 0.99999 0.99998
0.99997 0.99998 1.00001 1.00002 0.99997
1.00001 0.99999 0.99999 1.00001 0.99999
0.99997 1.00001 1.00001 0.99999 1.00001
1.00000 1.00001 1.00004 1.00001 0.99999
0.99999 1.00000 0.99999 1.00002 1.00000
1.00000 0.99999 1.00000 1.00003 0.99999
1.00001 0.99999 1.00001 1.00000 1.00000
0.99999 1.00000 1.00002 0.99995 1.00001
1.00002 0.99997 1.00001 1.00000 1.00000
1.00000
Orthogonality of first eigenvectors (zero expected):
Vector 2:-0.000
Vector 3: 0.000-0.000
Vector 4: 0.000-0.000 0.000
Vector 5: 0.000-0.000-0.000 0.000
Vector 6:-0.000-0.000-0.000 0.000-0.000
Vector 7:-0.000-0.000-0.000 0.000-0.000 0.000
Vector 8: 0.000-0.000-0.000-0.000 0.000-0.000 0.000
Vector 9: 0.000-0.000 0.000 0.000 0.000 0.000 0.000 0.000
Vector 10:-0.000 0.000 0.000 0.000 0.000-0.000-0.000 0.000 0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 24012301594889987.eigenfacs
Openam> file on opening on unit 10:
24012301594889987.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 24012301594889987.atom
Openam> file on opening on unit 11:
24012301594889987.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 = 400
First residue number = 1
Last residue number = 400
Number of atoms found = 3166
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: 9.9769E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9933E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9972E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
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: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 3.7749E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 7.7133E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3639
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5396
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5889
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7620
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 1.270
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 1.717
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 2.765
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 3.173
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 3.675
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 4.394
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 4.661
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 5.533
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 6.854
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 7.206
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 7.614
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 8.347
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 9.076
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 10.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 10.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 12.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 13.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 13.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 14.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 15.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 16.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 16.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 17.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 18.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 19.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 19.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 20.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 20.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 21.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 22.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 23.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 23.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 26.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 26.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 27.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 28.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 29.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 30.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 31.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 32.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 33.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 33.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 34.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 35.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 35.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 36.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 37.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 37.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 37.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 39.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 40.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 41.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 41.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 42.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 43.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 43.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 44.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 44.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 45.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 45.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 46.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 47.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 47.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 48.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 49.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 50.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 50.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 51.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 52.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 53.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 53.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 54.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 54.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 55.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 55.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 56.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 56.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 57.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 57.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 58.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 59.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 59.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 59.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 60.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 61.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 61.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 61.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 62.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 62.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 63.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 64.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 64.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 65.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 66.05
Bfactors> 106 vectors, 9498 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 : 0.037749
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= -0.612 for 400 C-alpha atoms.
Bfactors> = 0.267 +/- 1.91
Bfactors> = 94.350 +/- 9.20
Bfactors> Shiftng-fct= 94.082
Bfactors> Scaling-fct= 4.819
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 24012301594889987 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=0
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=100
24012301594889987.eigenfacs
24012301594889987.atom
making animated gifs
11 models are in 24012301594889987.7.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 24012301594889987.7.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 24012301594889987.7.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 24012301594889987 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=0
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=100
24012301594889987.eigenfacs
24012301594889987.atom
making animated gifs
11 models are in 24012301594889987.8.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 24012301594889987.8.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 24012301594889987.8.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 24012301594889987 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=0
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=100
24012301594889987.eigenfacs
24012301594889987.atom
making animated gifs
11 models are in 24012301594889987.9.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 24012301594889987.9.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 24012301594889987.9.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 24012301594889987 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=0
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=100
24012301594889987.eigenfacs
24012301594889987.atom
making animated gifs
11 models are in 24012301594889987.10.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 24012301594889987.10.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 24012301594889987.10.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 24012301594889987 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=-20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=0
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=20
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=40
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=60
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=80
24012301594889987.eigenfacs
24012301594889987.atom
calculating perturbed structure for DQ=100
24012301594889987.eigenfacs
24012301594889987.atom
making animated gifs
11 models are in 24012301594889987.11.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 24012301594889987.11.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 24012301594889987.11.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
24012301594889987.10.pdb
24012301594889987.11.pdb
24012301594889987.7.pdb
24012301594889987.8.pdb
24012301594889987.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m11.307s
user 0m11.255s
sys 0m0.052s
../../bin/check_modes: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory
mv: cannot stat 'Chkmod.res': No such file or directory
cat: 24012301594889987.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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