*** vegf ***
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 = 240125104642330507.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 240125104642330507.atom to be opened.
Openam> File opened: 240125104642330507.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 = 306
First residue number = 1
Last residue number = 306
Number of atoms found = 4888
Mean number per residue = 16.0
Pdbmat> Coordinate statistics:
= -13.982797 +/- 25.229153 From: -69.840000 To: 36.460000
= 74.106588 +/- 9.128080 From: 46.130000 To: 98.750000
= 80.682334 +/- 10.076016 From: 53.380000 To: 107.240000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'HID ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYX ' is not a well known amino-acid.
%Pdbmat-W> residue:'HIE ' is not a well known amino-acid.
%Pdbmat-W> residue:'HIE ' is not a well known amino-acid.
%Pdbmat-W> ........
%Pdbmat-W> 42 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 2.7866 % Filled.
Pdbmat> 2996223 non-zero elements.
Pdbmat> 330245 atom-atom interactions.
Pdbmat> Number per atom= 135.12 +/- 41.77
Maximum number = 243
Minimum number = 22
Pdbmat> Matrix trace = 6.604900E+06
Pdbmat> Larger element = 848.795
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
306 non-zero elements, NRBL set to 2
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 = 240125104642330507.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 2
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 240125104642330507.atom to be opened.
Openam> file on opening on unit 11:
240125104642330507.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4888 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 2 residue(s) per block.
Blocpdb> 306 residues.
Blocpdb> 33 atoms in block 1
Block first atom: 1
Blocpdb> 38 atoms in block 2
Block first atom: 34
Blocpdb> 37 atoms in block 3
Block first atom: 72
Blocpdb> 28 atoms in block 4
Block first atom: 109
Blocpdb> 38 atoms in block 5
Block first atom: 137
Blocpdb> 35 atoms in block 6
Block first atom: 175
Blocpdb> 31 atoms in block 7
Block first atom: 210
Blocpdb> 31 atoms in block 8
Block first atom: 241
Blocpdb> 34 atoms in block 9
Block first atom: 272
Blocpdb> 33 atoms in block 10
Block first atom: 306
Blocpdb> 28 atoms in block 11
Block first atom: 339
Blocpdb> 39 atoms in block 12
Block first atom: 367
Blocpdb> 32 atoms in block 13
Block first atom: 406
Blocpdb> 35 atoms in block 14
Block first atom: 438
Blocpdb> 27 atoms in block 15
Block first atom: 473
Blocpdb> 34 atoms in block 16
Block first atom: 500
Blocpdb> 40 atoms in block 17
Block first atom: 534
Blocpdb> 42 atoms in block 18
Block first atom: 574
Blocpdb> 25 atoms in block 19
Block first atom: 616
Blocpdb> 26 atoms in block 20
Block first atom: 641
Blocpdb> 33 atoms in block 21
Block first atom: 667
Blocpdb> 41 atoms in block 22
Block first atom: 700
Blocpdb> 17 atoms in block 23
Block first atom: 741
Blocpdb> 17 atoms in block 24
Block first atom: 758
Blocpdb> 24 atoms in block 25
Block first atom: 775
Blocpdb> 27 atoms in block 26
Block first atom: 799
Blocpdb> 26 atoms in block 27
Block first atom: 826
Blocpdb> 25 atoms in block 28
Block first atom: 852
Blocpdb> 30 atoms in block 29
Block first atom: 877
Blocpdb> 29 atoms in block 30
Block first atom: 907
Blocpdb> 26 atoms in block 31
Block first atom: 936
Blocpdb> 33 atoms in block 32
Block first atom: 962
Blocpdb> 31 atoms in block 33
Block first atom: 995
Blocpdb> 36 atoms in block 34
Block first atom: 1026
Blocpdb> 41 atoms in block 35
Block first atom: 1062
Blocpdb> 41 atoms in block 36
Block first atom: 1103
Blocpdb> 31 atoms in block 37
Block first atom: 1144
Blocpdb> 24 atoms in block 38
Block first atom: 1175
Blocpdb> 34 atoms in block 39
Block first atom: 1199
Blocpdb> 26 atoms in block 40
Block first atom: 1233
Blocpdb> 32 atoms in block 41
Block first atom: 1259
Blocpdb> 31 atoms in block 42
Block first atom: 1291
Blocpdb> 36 atoms in block 43
Block first atom: 1322
Blocpdb> 31 atoms in block 44
Block first atom: 1358
Blocpdb> 32 atoms in block 45
Block first atom: 1389
Blocpdb> 25 atoms in block 46
Block first atom: 1421
Blocpdb> 38 atoms in block 47
Block first atom: 1446
Blocpdb> 44 atoms in block 48
Block first atom: 1484
Blocpdb> 36 atoms in block 49
Block first atom: 1528
Blocpdb> 34 atoms in block 50
Block first atom: 1564
Blocpdb> 32 atoms in block 51
Block first atom: 1598
Blocpdb> 28 atoms in block 52
Block first atom: 1630
Blocpdb> 17 atoms in block 53
Block first atom: 1658
Blocpdb> 24 atoms in block 54
Block first atom: 1675
Blocpdb> 26 atoms in block 55
Block first atom: 1699
Blocpdb> 48 atoms in block 56
Block first atom: 1725
Blocpdb> 39 atoms in block 57
Block first atom: 1773
Blocpdb> 39 atoms in block 58
Block first atom: 1812
Blocpdb> 33 atoms in block 59
Block first atom: 1851
Blocpdb> 26 atoms in block 60
Block first atom: 1884
Blocpdb> 31 atoms in block 61
Block first atom: 1910
Blocpdb> 32 atoms in block 62
Block first atom: 1941
Blocpdb> 21 atoms in block 63
Block first atom: 1973
Blocpdb> 32 atoms in block 64
Block first atom: 1994
Blocpdb> 28 atoms in block 65
Block first atom: 2026
Blocpdb> 23 atoms in block 66
Block first atom: 2054
Blocpdb> 34 atoms in block 67
Block first atom: 2077
Blocpdb> 32 atoms in block 68
Block first atom: 2111
Blocpdb> 41 atoms in block 69
Block first atom: 2143
Blocpdb> 34 atoms in block 70
Block first atom: 2184
Blocpdb> 33 atoms in block 71
Block first atom: 2218
Blocpdb> 39 atoms in block 72
Block first atom: 2251
Blocpdb> 24 atoms in block 73
Block first atom: 2290
Blocpdb> 34 atoms in block 74
Block first atom: 2314
Blocpdb> 34 atoms in block 75
Block first atom: 2348
Blocpdb> 38 atoms in block 76
Block first atom: 2382
Blocpdb> 42 atoms in block 77
Block first atom: 2420
Blocpdb> 32 atoms in block 78
Block first atom: 2462
Blocpdb> 42 atoms in block 79
Block first atom: 2494
Blocpdb> 29 atoms in block 80
Block first atom: 2536
Blocpdb> 37 atoms in block 81
Block first atom: 2565
Blocpdb> 41 atoms in block 82
Block first atom: 2602
Blocpdb> 32 atoms in block 83
Block first atom: 2643
Blocpdb> 27 atoms in block 84
Block first atom: 2675
Blocpdb> 33 atoms in block 85
Block first atom: 2702
Blocpdb> 29 atoms in block 86
Block first atom: 2735
Blocpdb> 35 atoms in block 87
Block first atom: 2764
Blocpdb> 31 atoms in block 88
Block first atom: 2799
Blocpdb> 37 atoms in block 89
Block first atom: 2830
Blocpdb> 36 atoms in block 90
Block first atom: 2867
Blocpdb> 26 atoms in block 91
Block first atom: 2903
Blocpdb> 34 atoms in block 92
Block first atom: 2929
Blocpdb> 36 atoms in block 93
Block first atom: 2963
Blocpdb> 39 atoms in block 94
Block first atom: 2999
Blocpdb> 36 atoms in block 95
Block first atom: 3038
Blocpdb> 21 atoms in block 96
Block first atom: 3074
Blocpdb> 30 atoms in block 97
Block first atom: 3095
Blocpdb> 36 atoms in block 98
Block first atom: 3125
Blocpdb> 34 atoms in block 99
Block first atom: 3161
Blocpdb> 14 atoms in block 100
Block first atom: 3195
Blocpdb> 20 atoms in block 101
Block first atom: 3209
Blocpdb> 26 atoms in block 102
Block first atom: 3229
Blocpdb> 22 atoms in block 103
Block first atom: 3255
Blocpdb> 34 atoms in block 104
Block first atom: 3277
Blocpdb> 26 atoms in block 105
Block first atom: 3311
Blocpdb> 28 atoms in block 106
Block first atom: 3337
Blocpdb> 30 atoms in block 107
Block first atom: 3365
Blocpdb> 25 atoms in block 108
Block first atom: 3395
Blocpdb> 33 atoms in block 109
Block first atom: 3420
Blocpdb> 34 atoms in block 110
Block first atom: 3453
Blocpdb> 36 atoms in block 111
Block first atom: 3487
Blocpdb> 43 atoms in block 112
Block first atom: 3523
Blocpdb> 36 atoms in block 113
Block first atom: 3566
Blocpdb> 34 atoms in block 114
Block first atom: 3602
Blocpdb> 24 atoms in block 115
Block first atom: 3636
Blocpdb> 36 atoms in block 116
Block first atom: 3660
Blocpdb> 22 atoms in block 117
Block first atom: 3696
Blocpdb> 28 atoms in block 118
Block first atom: 3718
Blocpdb> 39 atoms in block 119
Block first atom: 3746
Blocpdb> 34 atoms in block 120
Block first atom: 3785
Blocpdb> 36 atoms in block 121
Block first atom: 3819
Blocpdb> 25 atoms in block 122
Block first atom: 3855
Blocpdb> 34 atoms in block 123
Block first atom: 3880
Blocpdb> 36 atoms in block 124
Block first atom: 3914
Blocpdb> 34 atoms in block 125
Block first atom: 3950
Blocpdb> 34 atoms in block 126
Block first atom: 3984
Blocpdb> 41 atoms in block 127
Block first atom: 4018
Blocpdb> 29 atoms in block 128
Block first atom: 4059
Blocpdb> 24 atoms in block 129
Block first atom: 4088
Blocpdb> 21 atoms in block 130
Block first atom: 4112
Blocpdb> 21 atoms in block 131
Block first atom: 4133
Blocpdb> 39 atoms in block 132
Block first atom: 4154
Blocpdb> 46 atoms in block 133
Block first atom: 4193
Blocpdb> 36 atoms in block 134
Block first atom: 4239
Blocpdb> 36 atoms in block 135
Block first atom: 4275
Blocpdb> 29 atoms in block 136
Block first atom: 4311
Blocpdb> 31 atoms in block 137
Block first atom: 4340
Blocpdb> 24 atoms in block 138
Block first atom: 4371
Blocpdb> 32 atoms in block 139
Block first atom: 4395
Blocpdb> 21 atoms in block 140
Block first atom: 4427
Blocpdb> 36 atoms in block 141
Block first atom: 4448
Blocpdb> 26 atoms in block 142
Block first atom: 4484
Blocpdb> 35 atoms in block 143
Block first atom: 4510
Blocpdb> 32 atoms in block 144
Block first atom: 4545
Blocpdb> 34 atoms in block 145
Block first atom: 4577
Blocpdb> 36 atoms in block 146
Block first atom: 4611
Blocpdb> 34 atoms in block 147
Block first atom: 4647
Blocpdb> 29 atoms in block 148
Block first atom: 4681
Blocpdb> 38 atoms in block 149
Block first atom: 4710
Blocpdb> 34 atoms in block 150
Block first atom: 4748
Blocpdb> 22 atoms in block 151
Block first atom: 4782
Blocpdb> 36 atoms in block 152
Block first atom: 4804
Blocpdb> 49 atoms in block 153
Block first atom: 4839
Blocpdb> 153 blocks.
Blocpdb> At most, 49 atoms in each of them.
Blocpdb> At least, 14 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> 2996376 matrix lines read.
Prepmat> Matrix order = 14664
Prepmat> Matrix trace = 6604900.0000
Prepmat> Last element read: 14664 14664 225.3183
Prepmat> 11782 lines saved.
Prepmat> 10264 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: 4888
RTB> Total mass = 4888.0000
RTB> Number of atoms found in matrix: 4888
RTB> Number of blocks = 153
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 337367.4088
RTB> 52317 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 = 918
Diagstd> Nb of non-zero elements: 52317
Diagstd> Projected matrix trace = 337367.4088
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 918 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 337367.4088
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 0.2446414 0.6771244 1.1105674 1.8421580
2.6742866 3.5709852 4.2999735 4.5422642 6.0147901
6.3429398 7.4396756 7.9366608 8.5235104 9.7306741
11.2611596 11.6614472 13.4967140 14.8279164 15.1945165
16.1645820 16.3880780 17.1623627 17.6774778 18.7405213
19.7521340 20.7269389 21.4253265 21.7589743 23.9339955
25.1973392 26.0602066 26.4376749 28.0605986 29.5521740
31.4620426 31.6119772 32.6489705 33.3184838 34.7895067
35.6399301 36.4900613 39.1845290 40.2398295 41.6092434
42.5272812 43.5546871 43.6720889 46.4250694 46.7671426
47.2878550 48.1590997 49.6392602 50.2383260 51.9117755
54.5042976 55.2496556 55.7149542 57.4196384 57.9555267
59.4336653 59.9108164 60.9229966 61.7708408 62.5789663
63.3464691 66.1424410 66.9325682 68.5002794 69.6546387
70.0817656 71.0706736 72.6065622 74.8234153 76.5394871
77.5068946 79.1812360 80.3484998 80.7093521 81.6630374
81.9346293 83.3957261 84.2696194 85.7462697 85.8986072
87.4280344 89.0938090 90.2050263 91.0147117 91.5579172
93.1360950 94.2918143 97.0887864 97.7936356 98.3935874
99.2778338 99.7819780 100.7748697 102.9480786 103.1454535
104.4818576
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034328 0.0034329 0.0034342 0.0034344 0.0034366
0.0034368 53.7106336 89.3571921 114.4373360 147.3868447
177.5821273 205.2056472 225.1791464 231.4362980 266.3210648
273.4894476 296.1912881 305.9244520 317.0330421 338.7402033
364.4071054 370.8271351 398.9415798 418.1531224 423.2906962
436.5937549 439.6016272 449.8666702 456.5679591 470.0955212
482.6166407 494.3822430 502.6422665 506.5408682 531.2548191
545.0955314 554.3501986 558.3505000 575.2329384 590.3233987
609.1001942 610.5498236 620.4831983 626.8128558 640.5004148
648.2816105 655.9678840 679.7552891 688.8479116 700.4710485
708.1562457 716.6592808 717.6245094 739.8975021 742.6183873
746.7411555 753.5888432 765.0819047 769.6847112 782.3988833
801.6977297 807.1608105 810.5525364 822.8591580 826.6900471
837.1659142 840.5197046 847.5901644 853.4675962 859.0322584
864.2840264 883.1518637 888.4111997 898.7552737 906.2964985
909.0709871 915.4623671 925.3013956 939.3210269 950.0316067
956.0166340 966.2876273 973.3839176 975.5672460 981.3141130
982.9445675 991.6700053 996.8522569 1005.5482122 1006.4410481
1015.3613726 1024.9886199 1031.3608670 1035.9793030 1039.0662355
1047.9831325 1054.4652605 1069.9902409 1073.8671967 1077.1561809
1081.9854648 1084.7292089 1090.1127094 1101.8041477 1102.8598465
1109.9814552
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4888
Rtb_to_modes> Number of blocs = 153
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: 9.9930E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9939E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0015E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0017E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.2446
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.6771
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.111
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 1.842
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 2.674
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 3.571
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 4.300
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 4.542
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 6.015
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 6.343
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 7.440
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 7.937
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 8.524
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 9.731
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 11.26
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 11.66
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 13.50
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 14.83
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 15.19
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 16.16
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 16.39
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 17.16
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 17.68
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 18.74
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 19.75
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 20.73
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 21.43
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 21.76
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 23.93
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 25.20
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 26.06
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 26.44
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 28.06
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 29.55
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 31.46
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 31.61
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 32.65
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 33.32
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 34.79
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 35.64
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 36.49
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 39.18
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 40.24
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 41.61
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 42.53
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 43.55
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 43.67
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 46.43
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 46.77
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 47.29
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 48.16
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 49.64
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 50.24
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 51.91
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 54.50
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 55.25
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 55.71
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 57.42
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 57.96
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 59.43
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 59.91
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 60.92
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 61.77
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 62.58
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 63.35
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 66.14
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 66.93
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 68.50
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 69.65
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 70.08
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 71.07
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 72.61
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 74.82
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 76.54
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 77.51
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 79.18
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 80.35
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 80.71
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 81.66
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 81.93
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 83.40
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 84.27
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 85.75
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 85.90
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 87.43
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 89.09
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 90.21
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 91.01
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 91.56
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 93.14
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 94.29
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 97.09
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 97.79
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 98.39
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 99.28
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 99.78
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 100.8
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 102.9
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 103.1
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 104.5
Rtb_to_modes> 106 vectors, with 918 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
1.00001 1.00001 0.99999 0.99998 0.99999
0.99999 1.00005 0.99997 1.00001 0.99999
1.00001 1.00000 0.99998 1.00002 1.00000
1.00001 1.00001 1.00003 1.00002 1.00001
0.99998 1.00002 1.00002 1.00000 0.99998
1.00000 1.00002 1.00000 1.00002 1.00001
0.99999 1.00002 1.00001 1.00000 0.99998
1.00000 1.00003 1.00000 1.00003 1.00003
1.00000 1.00001 0.99998 1.00001 1.00000
1.00001 0.99998 1.00001 1.00000 0.99999
1.00002 0.99999 1.00000 0.99996 1.00000
1.00000 1.00000 1.00003 0.99997 0.99998
1.00001 1.00001 1.00000 1.00000 1.00001
1.00001 0.99998 1.00001 0.99999 1.00001
1.00000 0.99999 0.99999 1.00003 0.99999
1.00002 0.99999 1.00002 1.00003 1.00000
0.99997 0.99999 0.99999 1.00000 0.99999
1.00000 0.99999 1.00001 0.99999 0.99997
1.00001 0.99997 1.00001 0.99999 1.00003
1.00000 1.00003 0.99999 1.00002 1.00001
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 87984 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
1.00001 1.00001 0.99999 0.99998 0.99999
0.99999 1.00005 0.99997 1.00001 0.99999
1.00001 1.00000 0.99998 1.00002 1.00000
1.00001 1.00001 1.00003 1.00002 1.00001
0.99998 1.00002 1.00002 1.00000 0.99998
1.00000 1.00002 1.00000 1.00002 1.00001
0.99999 1.00002 1.00001 1.00000 0.99998
1.00000 1.00003 1.00000 1.00003 1.00003
1.00000 1.00001 0.99998 1.00001 1.00000
1.00001 0.99998 1.00001 1.00000 0.99999
1.00002 0.99999 1.00000 0.99996 1.00000
1.00000 1.00000 1.00003 0.99997 0.99998
1.00001 1.00001 1.00000 1.00000 1.00001
1.00001 0.99998 1.00001 0.99999 1.00001
1.00000 0.99999 0.99999 1.00003 0.99999
1.00002 0.99999 1.00002 1.00003 1.00000
0.99997 0.99999 0.99999 1.00000 0.99999
1.00000 0.99999 1.00001 0.99999 0.99997
1.00001 0.99997 1.00001 0.99999 1.00003
1.00000 1.00003 0.99999 1.00002 1.00001
0.99999
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> 240125104642330507.eigenfacs
Openam> file on opening on unit 10:
240125104642330507.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240125104642330507.atom
Openam> file on opening on unit 11:
240125104642330507.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 = 306
First residue number = 1
Last residue number = 306
Number of atoms found = 4888
Mean number per residue = 16.0
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9930E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9939E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0015E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0017E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2446
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6771
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.111
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 1.842
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 2.674
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 3.571
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 4.300
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 4.542
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 6.015
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 6.343
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 7.440
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 7.937
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 8.524
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 9.731
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 11.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 11.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 13.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 14.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 15.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 16.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 16.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 17.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 17.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 18.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 19.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 20.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 21.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 21.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 23.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 25.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 26.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 26.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 28.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 29.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 31.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 31.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 32.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 33.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 34.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 35.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 36.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 39.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 40.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 41.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 42.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 43.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 43.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 46.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 46.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 47.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 48.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 49.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 50.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 51.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 54.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 55.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 55.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 57.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 57.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 59.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 59.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 60.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 61.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 62.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 63.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 66.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 66.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 68.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 69.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 70.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 71.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 72.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 74.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 76.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 77.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 79.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 80.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 80.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 81.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 81.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 83.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 84.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 85.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 85.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 87.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 89.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 90.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 91.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 91.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 93.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 94.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 97.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 97.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 98.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 99.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 99.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 100.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 102.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 103.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 104.5
Bfactors> 106 vectors, 14664 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 : 0.244600
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> = 0.032 +/- 0.03
Bfactors> = 0.000 +/- 0.00
Bfactors> Shiftng-fct= -0.032
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 240125104642330507 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=0
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=100
240125104642330507.eigenfacs
240125104642330507.atom
making animated gifs
11 models are in 240125104642330507.7.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 240125104642330507.7.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 240125104642330507.7.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 240125104642330507 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=0
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=100
240125104642330507.eigenfacs
240125104642330507.atom
making animated gifs
11 models are in 240125104642330507.8.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 240125104642330507.8.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 240125104642330507.8.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 240125104642330507 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=0
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=100
240125104642330507.eigenfacs
240125104642330507.atom
making animated gifs
11 models are in 240125104642330507.9.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 240125104642330507.9.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 240125104642330507.9.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 240125104642330507 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=0
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=100
240125104642330507.eigenfacs
240125104642330507.atom
making animated gifs
11 models are in 240125104642330507.10.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 240125104642330507.10.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 240125104642330507.10.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 240125104642330507 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=-20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=0
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=20
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=40
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=60
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=80
240125104642330507.eigenfacs
240125104642330507.atom
calculating perturbed structure for DQ=100
240125104642330507.eigenfacs
240125104642330507.atom
making animated gifs
11 models are in 240125104642330507.11.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 240125104642330507.11.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 240125104642330507.11.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
240125104642330507.10.pdb
240125104642330507.11.pdb
240125104642330507.7.pdb
240125104642330507.8.pdb
240125104642330507.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m19.742s
user 0m19.636s
sys 0m0.104s
../../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: 240125104642330507.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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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