*** AEPR2skrt ***
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 = 2403060955371871371.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 2403060955371871371.atom to be opened.
Openam> File opened: 2403060955371871371.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 = 496
First residue number = 1
Last residue number = 496
Number of atoms found = 7590
Mean number per residue = 15.3
Pdbmat> Coordinate statistics:
= 2.605444 +/- 14.138985 From: -31.588000 To: 48.093000
= -4.225659 +/- 13.256114 From: -40.854000 To: 24.733000
= 2.650658 +/- 13.512402 From: -31.304000 To: 33.047000
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 2.1238 % Filled.
Pdbmat> 5505944 non-zero elements.
Pdbmat> 606801 atom-atom interactions.
Pdbmat> Number per atom= 159.89 +/- 55.53
Maximum number = 253
Minimum number = 18
Pdbmat> Matrix trace = 1.213602E+07
Pdbmat> Larger element = 908.808
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
496 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 = 2403060955371871371.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 2403060955371871371.atom to be opened.
Openam> file on opening on unit 11:
2403060955371871371.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 7590 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> 496 residues.
Blocpdb> 39 atoms in block 1
Block first atom: 1
Blocpdb> 59 atoms in block 2
Block first atom: 40
Blocpdb> 49 atoms in block 3
Block first atom: 99
Blocpdb> 48 atoms in block 4
Block first atom: 148
Blocpdb> 40 atoms in block 5
Block first atom: 196
Blocpdb> 30 atoms in block 6
Block first atom: 236
Blocpdb> 24 atoms in block 7
Block first atom: 266
Blocpdb> 56 atoms in block 8
Block first atom: 290
Blocpdb> 53 atoms in block 9
Block first atom: 346
Blocpdb> 49 atoms in block 10
Block first atom: 399
Blocpdb> 55 atoms in block 11
Block first atom: 448
Blocpdb> 38 atoms in block 12
Block first atom: 503
Blocpdb> 46 atoms in block 13
Block first atom: 541
Blocpdb> 41 atoms in block 14
Block first atom: 587
Blocpdb> 44 atoms in block 15
Block first atom: 628
Blocpdb> 42 atoms in block 16
Block first atom: 672
Blocpdb> 36 atoms in block 17
Block first atom: 714
Blocpdb> 45 atoms in block 18
Block first atom: 750
Blocpdb> 49 atoms in block 19
Block first atom: 795
Blocpdb> 30 atoms in block 20
Block first atom: 844
Blocpdb> 62 atoms in block 21
Block first atom: 874
Blocpdb> 45 atoms in block 22
Block first atom: 936
Blocpdb> 33 atoms in block 23
Block first atom: 981
Blocpdb> 29 atoms in block 24
Block first atom: 1014
Blocpdb> 42 atoms in block 25
Block first atom: 1043
Blocpdb> 62 atoms in block 26
Block first atom: 1085
Blocpdb> 39 atoms in block 27
Block first atom: 1147
Blocpdb> 44 atoms in block 28
Block first atom: 1186
Blocpdb> 48 atoms in block 29
Block first atom: 1230
Blocpdb> 62 atoms in block 30
Block first atom: 1278
Blocpdb> 36 atoms in block 31
Block first atom: 1340
Blocpdb> 56 atoms in block 32
Block first atom: 1376
Blocpdb> 48 atoms in block 33
Block first atom: 1432
Blocpdb> 52 atoms in block 34
Block first atom: 1480
Blocpdb> 50 atoms in block 35
Block first atom: 1532
Blocpdb> 41 atoms in block 36
Block first atom: 1582
Blocpdb> 47 atoms in block 37
Block first atom: 1623
Blocpdb> 47 atoms in block 38
Block first atom: 1670
Blocpdb> 45 atoms in block 39
Block first atom: 1717
Blocpdb> 51 atoms in block 40
Block first atom: 1762
Blocpdb> 45 atoms in block 41
Block first atom: 1813
Blocpdb> 39 atoms in block 42
Block first atom: 1858
Blocpdb> 49 atoms in block 43
Block first atom: 1897
Blocpdb> 33 atoms in block 44
Block first atom: 1946
Blocpdb> 48 atoms in block 45
Block first atom: 1979
Blocpdb> 42 atoms in block 46
Block first atom: 2027
Blocpdb> 43 atoms in block 47
Block first atom: 2069
Blocpdb> 51 atoms in block 48
Block first atom: 2112
Blocpdb> 55 atoms in block 49
Block first atom: 2163
Blocpdb> 45 atoms in block 50
Block first atom: 2218
Blocpdb> 40 atoms in block 51
Block first atom: 2263
Blocpdb> 46 atoms in block 52
Block first atom: 2303
Blocpdb> 37 atoms in block 53
Block first atom: 2349
Blocpdb> 42 atoms in block 54
Block first atom: 2386
Blocpdb> 57 atoms in block 55
Block first atom: 2428
Blocpdb> 45 atoms in block 56
Block first atom: 2485
Blocpdb> 40 atoms in block 57
Block first atom: 2530
Blocpdb> 56 atoms in block 58
Block first atom: 2570
Blocpdb> 60 atoms in block 59
Block first atom: 2626
Blocpdb> 40 atoms in block 60
Block first atom: 2686
Blocpdb> 28 atoms in block 61
Block first atom: 2726
Blocpdb> 42 atoms in block 62
Block first atom: 2754
Blocpdb> 38 atoms in block 63
Block first atom: 2796
Blocpdb> 47 atoms in block 64
Block first atom: 2834
Blocpdb> 61 atoms in block 65
Block first atom: 2881
Blocpdb> 32 atoms in block 66
Block first atom: 2942
Blocpdb> 59 atoms in block 67
Block first atom: 2974
Blocpdb> 52 atoms in block 68
Block first atom: 3033
Blocpdb> 54 atoms in block 69
Block first atom: 3085
Blocpdb> 35 atoms in block 70
Block first atom: 3139
Blocpdb> 45 atoms in block 71
Block first atom: 3174
Blocpdb> 55 atoms in block 72
Block first atom: 3219
Blocpdb> 56 atoms in block 73
Block first atom: 3274
Blocpdb> 36 atoms in block 74
Block first atom: 3330
Blocpdb> 33 atoms in block 75
Block first atom: 3366
Blocpdb> 50 atoms in block 76
Block first atom: 3399
Blocpdb> 41 atoms in block 77
Block first atom: 3449
Blocpdb> 46 atoms in block 78
Block first atom: 3490
Blocpdb> 45 atoms in block 79
Block first atom: 3536
Blocpdb> 56 atoms in block 80
Block first atom: 3581
Blocpdb> 38 atoms in block 81
Block first atom: 3637
Blocpdb> 35 atoms in block 82
Block first atom: 3675
Blocpdb> 41 atoms in block 83
Block first atom: 3710
Blocpdb> 42 atoms in block 84
Block first atom: 3751
Blocpdb> 45 atoms in block 85
Block first atom: 3793
Blocpdb> 38 atoms in block 86
Block first atom: 3838
Blocpdb> 40 atoms in block 87
Block first atom: 3876
Blocpdb> 39 atoms in block 88
Block first atom: 3916
Blocpdb> 55 atoms in block 89
Block first atom: 3955
Blocpdb> 43 atoms in block 90
Block first atom: 4010
Blocpdb> 38 atoms in block 91
Block first atom: 4053
Blocpdb> 48 atoms in block 92
Block first atom: 4091
Blocpdb> 52 atoms in block 93
Block first atom: 4139
Blocpdb> 38 atoms in block 94
Block first atom: 4191
Blocpdb> 46 atoms in block 95
Block first atom: 4229
Blocpdb> 55 atoms in block 96
Block first atom: 4275
Blocpdb> 41 atoms in block 97
Block first atom: 4330
Blocpdb> 63 atoms in block 98
Block first atom: 4371
Blocpdb> 53 atoms in block 99
Block first atom: 4434
Blocpdb> 55 atoms in block 100
Block first atom: 4487
Blocpdb> 60 atoms in block 101
Block first atom: 4542
Blocpdb> 40 atoms in block 102
Block first atom: 4602
Blocpdb> 46 atoms in block 103
Block first atom: 4642
Blocpdb> 24 atoms in block 104
Block first atom: 4688
Blocpdb> 44 atoms in block 105
Block first atom: 4712
Blocpdb> 53 atoms in block 106
Block first atom: 4756
Blocpdb> 43 atoms in block 107
Block first atom: 4809
Blocpdb> 56 atoms in block 108
Block first atom: 4852
Blocpdb> 46 atoms in block 109
Block first atom: 4908
Blocpdb> 59 atoms in block 110
Block first atom: 4954
Blocpdb> 45 atoms in block 111
Block first atom: 5013
Blocpdb> 46 atoms in block 112
Block first atom: 5058
Blocpdb> 34 atoms in block 113
Block first atom: 5104
Blocpdb> 53 atoms in block 114
Block first atom: 5138
Blocpdb> 55 atoms in block 115
Block first atom: 5191
Blocpdb> 50 atoms in block 116
Block first atom: 5246
Blocpdb> 43 atoms in block 117
Block first atom: 5296
Blocpdb> 36 atoms in block 118
Block first atom: 5339
Blocpdb> 55 atoms in block 119
Block first atom: 5375
Blocpdb> 34 atoms in block 120
Block first atom: 5430
Blocpdb> 58 atoms in block 121
Block first atom: 5464
Blocpdb> 67 atoms in block 122
Block first atom: 5522
Blocpdb> 60 atoms in block 123
Block first atom: 5589
Blocpdb> 55 atoms in block 124
Block first atom: 5649
Blocpdb> 45 atoms in block 125
Block first atom: 5704
Blocpdb> 52 atoms in block 126
Block first atom: 5749
Blocpdb> 51 atoms in block 127
Block first atom: 5801
Blocpdb> 58 atoms in block 128
Block first atom: 5852
Blocpdb> 42 atoms in block 129
Block first atom: 5910
Blocpdb> 47 atoms in block 130
Block first atom: 5952
Blocpdb> 63 atoms in block 131
Block first atom: 5999
Blocpdb> 50 atoms in block 132
Block first atom: 6062
Blocpdb> 38 atoms in block 133
Block first atom: 6112
Blocpdb> 47 atoms in block 134
Block first atom: 6150
Blocpdb> 48 atoms in block 135
Block first atom: 6197
Blocpdb> 46 atoms in block 136
Block first atom: 6245
Blocpdb> 41 atoms in block 137
Block first atom: 6291
Blocpdb> 32 atoms in block 138
Block first atom: 6332
Blocpdb> 52 atoms in block 139
Block first atom: 6364
Blocpdb> 50 atoms in block 140
Block first atom: 6416
Blocpdb> 32 atoms in block 141
Block first atom: 6466
Blocpdb> 50 atoms in block 142
Block first atom: 6498
Blocpdb> 40 atoms in block 143
Block first atom: 6548
Blocpdb> 46 atoms in block 144
Block first atom: 6588
Blocpdb> 65 atoms in block 145
Block first atom: 6634
Blocpdb> 57 atoms in block 146
Block first atom: 6699
Blocpdb> 54 atoms in block 147
Block first atom: 6756
Blocpdb> 38 atoms in block 148
Block first atom: 6810
Blocpdb> 40 atoms in block 149
Block first atom: 6848
Blocpdb> 52 atoms in block 150
Block first atom: 6888
Blocpdb> 46 atoms in block 151
Block first atom: 6940
Blocpdb> 58 atoms in block 152
Block first atom: 6986
Blocpdb> 40 atoms in block 153
Block first atom: 7044
Blocpdb> 43 atoms in block 154
Block first atom: 7084
Blocpdb> 35 atoms in block 155
Block first atom: 7127
Blocpdb> 37 atoms in block 156
Block first atom: 7162
Blocpdb> 38 atoms in block 157
Block first atom: 7199
Blocpdb> 47 atoms in block 158
Block first atom: 7237
Blocpdb> 40 atoms in block 159
Block first atom: 7284
Blocpdb> 35 atoms in block 160
Block first atom: 7324
Blocpdb> 42 atoms in block 161
Block first atom: 7359
Blocpdb> 42 atoms in block 162
Block first atom: 7401
Blocpdb> 46 atoms in block 163
Block first atom: 7443
Blocpdb> 52 atoms in block 164
Block first atom: 7489
Blocpdb> 39 atoms in block 165
Block first atom: 7541
Blocpdb> 11 atoms in block 166
Block first atom: 7579
Blocpdb> 166 blocks.
Blocpdb> At most, 67 atoms in each of them.
Blocpdb> At least, 11 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> 5506110 matrix lines read.
Prepmat> Matrix order = 22770
Prepmat> Matrix trace = 12136020.0000
Prepmat> Last element read: 22770 22770 518.6449
Prepmat> 13862 lines saved.
Prepmat> 11906 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: 7590
RTB> Total mass = 7590.0000
RTB> Number of atoms found in matrix: 7590
RTB> Number of blocks = 166
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 420896.2836
RTB> 67890 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 = 996
Diagstd> Nb of non-zero elements: 67890
Diagstd> Projected matrix trace = 420896.2836
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 996 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 420896.2836
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 0.0080720 0.0502995 0.1699358 0.2473503
0.6083506 1.4924463 3.9340026 4.9026209 6.3634811
6.8874598 7.4605617 7.7482344 8.4261687 9.7412436
10.4509865 10.9735139 11.3984226 13.0758335 13.3178285
15.4009753 16.3353852 16.5879902 17.2656409 18.1944398
18.6960683 19.2353711 20.1768844 20.8927890 22.5563590
23.5071632 24.5266633 25.3835680 26.3209747 26.9486570
27.6479250 29.6386543 29.8572963 31.8371071 32.0743472
32.5177463 33.5900559 34.9592120 35.8180516 36.4331865
37.0069767 38.2412514 38.6595302 39.9419341 40.2012416
41.5036384 42.9902105 43.7843053 45.2322568 46.5922688
47.0713312 48.4151065 48.5659568 50.1991573 50.7451822
51.0019421 52.1039543 52.8483308 53.4802131 54.7094665
54.9964554 55.7768891 57.3575649 58.5587945 59.4446501
59.9376006 61.4230781 62.9289501 63.6432148 64.3556782
65.2501729 66.0866264 66.9526774 67.4134205 67.6475583
69.6582055 70.1182029 71.7355138 72.1879350 72.9179657
73.9326466 75.7650589 76.3472451 76.9470163 78.6689267
79.3470679 81.2882623 82.7148604 83.7575501 85.0792675
86.0354730 87.1520296 87.5576262 88.8665642 89.7330161
90.4143484
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034295 0.0034312 0.0034319 0.0034329 0.0034334
0.0034351 9.7562996 24.3543709 44.7649117 54.0071801
84.6978217 132.6614205 215.3835842 240.4415047 273.9319306
284.9868477 296.6067583 302.2711207 315.2175253 338.9241242
351.0539984 359.7229450 366.6212697 392.6720336 396.2889747
426.1567703 438.8943305 442.2747705 451.2182246 463.1958119
469.5376517 476.2615984 487.7781404 496.3562439 515.7387688
526.4963827 537.7922195 547.1061718 557.1168116 563.7205198
570.9874350 591.1865173 593.3630787 612.7200327 614.9986936
619.2350057 629.3621834 642.0607141 649.8995841 655.4564764
660.5977403 671.5236745 675.1862140 686.2934055 688.5175476
699.5815794 712.0001191 718.5458935 730.3304510 741.2286709
745.0295879 755.5891730 756.7653778 769.3846077 773.5576553
775.5122055 783.8457764 789.4250759 794.1304428 803.2052163
805.3091435 811.0029325 822.4142616 830.9814784 837.2432752
840.7075684 851.0617430 861.4310533 866.3060248 871.1415253
877.1747337 882.7791591 888.5446464 891.5967200 893.1437083
906.3197028 909.3072810 919.7343079 922.6300377 927.2835431
933.7130026 945.2131672 948.8377734 952.5574376 963.1565730
967.2989622 979.0597577 987.6135751 993.8189265 1001.6296022
1007.2425308 1013.7573897 1016.1136132 1023.6806049 1028.6589595
1032.5568178
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 7590
Rtb_to_modes> Number of blocs = 166
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: 9.9739E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9838E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9881E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9936E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9965E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 8.0720E-03
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 5.0299E-02
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.1699
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.2474
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.6084
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.492
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 3.934
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 4.903
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 6.363
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 6.887
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 7.461
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 7.748
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 8.426
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 9.741
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 10.45
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 10.97
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 11.40
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 13.08
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 13.32
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 15.40
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 16.34
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 16.59
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 17.27
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 18.19
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 18.70
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 19.24
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 20.18
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 20.89
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 22.56
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 23.51
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 24.53
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 25.38
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 26.32
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 26.95
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 27.65
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 29.64
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 29.86
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 31.84
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 32.07
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 32.52
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 33.59
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 34.96
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 35.82
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 36.43
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 37.01
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 38.24
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 38.66
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 39.94
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 40.20
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 41.50
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 42.99
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 43.78
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 45.23
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 46.59
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 47.07
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 48.42
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 48.57
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 50.20
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 50.75
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 51.00
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 52.10
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 52.85
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 53.48
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 54.71
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 55.00
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 55.78
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 57.36
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 58.56
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 59.44
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 59.94
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 61.42
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 62.93
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 63.64
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 64.36
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 65.25
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 66.09
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 66.95
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 67.41
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 67.65
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 69.66
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 70.12
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 71.74
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 72.19
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 72.92
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 73.93
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 75.77
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 76.35
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 76.95
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 78.67
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 79.35
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 81.29
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 82.71
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 83.76
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 85.08
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 86.04
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 87.15
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 87.56
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 88.87
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 89.73
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 90.41
Rtb_to_modes> 106 vectors, with 996 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99998 0.99998 1.00001 0.99999 0.99999
1.00000 0.99999 1.00003 1.00000 0.99996
1.00000 0.99995 0.99999 1.00004 1.00000
1.00001 0.99998 0.99999 0.99998 0.99998
1.00000 1.00001 0.99997 1.00000 0.99998
0.99999 1.00001 1.00000 1.00002 1.00003
0.99995 0.99999 1.00001 0.99999 0.99998
0.99995 1.00001 1.00001 1.00001 1.00000
1.00001 0.99997 0.99995 1.00000 0.99997
0.99994 1.00001 0.99999 0.99998 0.99998
0.99998 1.00000 0.99999 0.99998 1.00003
1.00003 0.99998 0.99997 0.99999 1.00001
1.00002 0.99999 1.00003 1.00000 1.00001
0.99996 1.00000 1.00002 1.00002 0.99997
0.99998 0.99997 1.00002 1.00000 0.99999
0.99997 1.00000 1.00000 1.00003 0.99999
1.00000 0.99997 0.99998 1.00002 0.99999
1.00000 1.00002 1.00006 0.99998 0.99997
1.00000 1.00000 1.00005 1.00000 0.99998
1.00000 0.99997 0.99999 0.99997 1.00000
0.99999 0.99998 1.00001 0.99999 1.00000
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 136620 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99998 0.99998 1.00001 0.99999 0.99999
1.00000 0.99999 1.00003 1.00000 0.99996
1.00000 0.99995 0.99999 1.00004 1.00000
1.00001 0.99998 0.99999 0.99998 0.99998
1.00000 1.00001 0.99997 1.00000 0.99998
0.99999 1.00001 1.00000 1.00002 1.00003
0.99995 0.99999 1.00001 0.99999 0.99998
0.99995 1.00001 1.00001 1.00001 1.00000
1.00001 0.99997 0.99995 1.00000 0.99997
0.99994 1.00001 0.99999 0.99998 0.99998
0.99998 1.00000 0.99999 0.99998 1.00003
1.00003 0.99998 0.99997 0.99999 1.00001
1.00002 0.99999 1.00003 1.00000 1.00001
0.99996 1.00000 1.00002 1.00002 0.99997
0.99998 0.99997 1.00002 1.00000 0.99999
0.99997 1.00000 1.00000 1.00003 0.99999
1.00000 0.99997 0.99998 1.00002 0.99999
1.00000 1.00002 1.00006 0.99998 0.99997
1.00000 1.00000 1.00005 1.00000 0.99998
1.00000 0.99997 0.99999 0.99997 1.00000
0.99999 0.99998 1.00001 0.99999 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> 2403060955371871371.eigenfacs
Openam> file on opening on unit 10:
2403060955371871371.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403060955371871371.atom
Openam> file on opening on unit 11:
2403060955371871371.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 = 496
First residue number = 1
Last residue number = 496
Number of atoms found = 7590
Mean number per residue = 15.3
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9739E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9838E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9881E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9936E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9965E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 8.0720E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 5.0299E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1699
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2474
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6084
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.492
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 3.934
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 4.903
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 6.363
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 6.887
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 7.461
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 7.748
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 8.426
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 9.741
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 10.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 10.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 11.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 13.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 13.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 15.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 16.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 16.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 17.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 18.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 18.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 19.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 20.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 20.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 22.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 23.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 24.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 25.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 26.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 26.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 27.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 29.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 29.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 31.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 32.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 32.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 33.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 34.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 35.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 36.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 37.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 38.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 38.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 39.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 40.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 41.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 42.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 43.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 45.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 46.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 47.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 48.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 48.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 50.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 50.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 51.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 52.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 52.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 53.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 54.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 55.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 55.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 57.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 58.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 59.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 59.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 61.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 62.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 63.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 64.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 65.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 66.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 66.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 67.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 67.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 69.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 70.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 71.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 72.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 72.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 73.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 75.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 76.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 76.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 78.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 79.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 81.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 82.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 83.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 85.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 86.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 87.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 87.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 88.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 89.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 90.41
Bfactors> 106 vectors, 22770 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 : 0.008072
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= -0.343 for 496 C-alpha atoms.
Bfactors> = 0.286 +/- 1.48
Bfactors> = 87.879 +/- 20.98
Bfactors> Shiftng-fct= 87.593
Bfactors> Scaling-fct= 14.137
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403060955371871371 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=0
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=100
2403060955371871371.eigenfacs
2403060955371871371.atom
making animated gifs
11 models are in 2403060955371871371.7.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 2403060955371871371.7.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 2403060955371871371.7.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 2403060955371871371 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=0
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=100
2403060955371871371.eigenfacs
2403060955371871371.atom
making animated gifs
11 models are in 2403060955371871371.8.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 2403060955371871371.8.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 2403060955371871371.8.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 2403060955371871371 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=0
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=100
2403060955371871371.eigenfacs
2403060955371871371.atom
making animated gifs
11 models are in 2403060955371871371.9.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 2403060955371871371.9.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 2403060955371871371.9.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 2403060955371871371 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=0
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=100
2403060955371871371.eigenfacs
2403060955371871371.atom
making animated gifs
11 models are in 2403060955371871371.10.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 2403060955371871371.10.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 2403060955371871371.10.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 2403060955371871371 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=-20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=0
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=20
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=40
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=60
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=80
2403060955371871371.eigenfacs
2403060955371871371.atom
calculating perturbed structure for DQ=100
2403060955371871371.eigenfacs
2403060955371871371.atom
making animated gifs
11 models are in 2403060955371871371.11.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 2403060955371871371.11.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 2403060955371871371.11.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
2403060955371871371.10.pdb
2403060955371871371.11.pdb
2403060955371871371.7.pdb
2403060955371871371.8.pdb
2403060955371871371.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m33.963s
user 0m33.790s
sys 0m0.152s
../../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: 2403060955371871371.Chkmod.res: No such file or directory
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pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
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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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