*** Get3_test ***
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 = 2403131642153080705.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 2403131642153080705.atom to be opened.
Openam> File opened: 2403131642153080705.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 = 716
First residue number = 1
Last residue number = 354
Number of atoms found = 11142
Mean number per residue = 15.6
Pdbmat> Coordinate statistics:
= 57.305112 +/- 19.317554 From: 5.949000 To: 100.848000
= 58.025936 +/- 14.875452 From: 21.018000 To: 93.960000
= 57.630046 +/- 10.608998 From: 24.955000 To: 90.792000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'CYM ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYM ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYM ' is not a well known amino-acid.
%Pdbmat-W> residue:'CYM ' is not a well known amino-acid.
%Pdbmat-W> 4 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 1.4377 % Filled.
Pdbmat> 8032077 non-zero elements.
Pdbmat> 885170 atom-atom interactions.
Pdbmat> Number per atom= 158.89 +/- 45.38
Maximum number = 243
Minimum number = 17
Pdbmat> Matrix trace = 1.770340E+07
Pdbmat> Larger element = 892.997
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
716 non-zero elements, NRBL set to 4
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 2403131642153080705.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 4
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 2403131642153080705.atom to be opened.
Openam> file on opening on unit 11:
2403131642153080705.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 11142 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 4 residue(s) per block.
Blocpdb> 716 residues.
Blocpdb> 90 atoms in block 1
Block first atom: 1
Blocpdb> 78 atoms in block 2
Block first atom: 91
Blocpdb> 70 atoms in block 3
Block first atom: 169
Blocpdb> 75 atoms in block 4
Block first atom: 239
Blocpdb> 77 atoms in block 5
Block first atom: 314
Blocpdb> 40 atoms in block 6
Block first atom: 391
Blocpdb> 64 atoms in block 7
Block first atom: 431
Blocpdb> 59 atoms in block 8
Block first atom: 495
Blocpdb> 19 atoms in block 9
Block first atom: 554
Blocpdb> 63 atoms in block 10
Block first atom: 573
Blocpdb> 39 atoms in block 11
Block first atom: 636
Blocpdb> 85 atoms in block 12
Block first atom: 675
Blocpdb> 52 atoms in block 13
Block first atom: 760
Blocpdb> 37 atoms in block 14
Block first atom: 812
Blocpdb> 61 atoms in block 15
Block first atom: 849
Blocpdb> 52 atoms in block 16
Block first atom: 910
Blocpdb> 63 atoms in block 17
Block first atom: 962
Blocpdb> 57 atoms in block 18
Block first atom: 1025
Blocpdb> 67 atoms in block 19
Block first atom: 1082
Blocpdb> 77 atoms in block 20
Block first atom: 1149
Blocpdb> 51 atoms in block 21
Block first atom: 1226
Blocpdb> 10 atoms in block 22
Block first atom: 1277
Blocpdb> 56 atoms in block 23
Block first atom: 1287
Blocpdb> 52 atoms in block 24
Block first atom: 1343
Blocpdb> 71 atoms in block 25
Block first atom: 1395
Blocpdb> 68 atoms in block 26
Block first atom: 1466
Blocpdb> 54 atoms in block 27
Block first atom: 1534
Blocpdb> 58 atoms in block 28
Block first atom: 1588
Blocpdb> 62 atoms in block 29
Block first atom: 1646
Blocpdb> 47 atoms in block 30
Block first atom: 1708
Blocpdb> 63 atoms in block 31
Block first atom: 1755
Blocpdb> 60 atoms in block 32
Block first atom: 1818
Blocpdb> 61 atoms in block 33
Block first atom: 1878
Blocpdb> 52 atoms in block 34
Block first atom: 1939
Blocpdb> 37 atoms in block 35
Block first atom: 1991
Blocpdb> 48 atoms in block 36
Block first atom: 2028
Blocpdb> 56 atoms in block 37
Block first atom: 2076
Blocpdb> 50 atoms in block 38
Block first atom: 2132
Blocpdb> 51 atoms in block 39
Block first atom: 2182
Blocpdb> 51 atoms in block 40
Block first atom: 2233
Blocpdb> 59 atoms in block 41
Block first atom: 2284
Blocpdb> 56 atoms in block 42
Block first atom: 2343
Blocpdb> 63 atoms in block 43
Block first atom: 2399
Blocpdb> 55 atoms in block 44
Block first atom: 2462
Blocpdb> 82 atoms in block 45
Block first atom: 2517
Blocpdb> 54 atoms in block 46
Block first atom: 2599
Blocpdb> 56 atoms in block 47
Block first atom: 2653
Blocpdb> 61 atoms in block 48
Block first atom: 2709
Blocpdb> 56 atoms in block 49
Block first atom: 2770
Blocpdb> 35 atoms in block 50
Block first atom: 2826
Blocpdb> 77 atoms in block 51
Block first atom: 2861
Blocpdb> 69 atoms in block 52
Block first atom: 2938
Blocpdb> 58 atoms in block 53
Block first atom: 3007
Blocpdb> 75 atoms in block 54
Block first atom: 3065
Blocpdb> 64 atoms in block 55
Block first atom: 3140
Blocpdb> 69 atoms in block 56
Block first atom: 3204
Blocpdb> 57 atoms in block 57
Block first atom: 3273
Blocpdb> 64 atoms in block 58
Block first atom: 3330
Blocpdb> 41 atoms in block 59
Block first atom: 3394
Blocpdb> 61 atoms in block 60
Block first atom: 3435
Blocpdb> 59 atoms in block 61
Block first atom: 3496
Blocpdb> 70 atoms in block 62
Block first atom: 3555
Blocpdb> 55 atoms in block 63
Block first atom: 3625
Blocpdb> 74 atoms in block 64
Block first atom: 3680
Blocpdb> 63 atoms in block 65
Block first atom: 3754
Blocpdb> 59 atoms in block 66
Block first atom: 3817
Blocpdb> 61 atoms in block 67
Block first atom: 3876
Blocpdb> 57 atoms in block 68
Block first atom: 3937
Blocpdb> 65 atoms in block 69
Block first atom: 3994
Blocpdb> 69 atoms in block 70
Block first atom: 4059
Blocpdb> 77 atoms in block 71
Block first atom: 4128
Blocpdb> 70 atoms in block 72
Block first atom: 4205
Blocpdb> 61 atoms in block 73
Block first atom: 4275
Blocpdb> 53 atoms in block 74
Block first atom: 4336
Blocpdb> 68 atoms in block 75
Block first atom: 4389
Blocpdb> 75 atoms in block 76
Block first atom: 4457
Blocpdb> 51 atoms in block 77
Block first atom: 4532
Blocpdb> 32 atoms in block 78
Block first atom: 4583
Blocpdb> 70 atoms in block 79
Block first atom: 4615
Blocpdb> 61 atoms in block 80
Block first atom: 4685
Blocpdb> 80 atoms in block 81
Block first atom: 4746
Blocpdb> 84 atoms in block 82
Block first atom: 4826
Blocpdb> 60 atoms in block 83
Block first atom: 4910
Blocpdb> 70 atoms in block 84
Block first atom: 4970
Blocpdb> 32 atoms in block 85
Block first atom: 5040
Blocpdb> 71 atoms in block 86
Block first atom: 5072
Blocpdb> 54 atoms in block 87
Block first atom: 5143
Blocpdb> 65 atoms in block 88
Block first atom: 5197
Blocpdb> 54 atoms in block 89
Block first atom: 5262
Blocpdb> 75 atoms in block 90
Block first atom: 5316
Blocpdb> 67 atoms in block 91
Block first atom: 5391
Blocpdb> 72 atoms in block 92
Block first atom: 5458
Blocpdb> 61 atoms in block 93
Block first atom: 5530
Blocpdb> 57 atoms in block 94
Block first atom: 5591
Blocpdb> 74 atoms in block 95
Block first atom: 5648
Blocpdb> 65 atoms in block 96
Block first atom: 5722
Blocpdb> 64 atoms in block 97
Block first atom: 5787
Blocpdb> 59 atoms in block 98
Block first atom: 5851
Blocpdb> 19 atoms in block 99
Block first atom: 5910
Blocpdb> 63 atoms in block 100
Block first atom: 5929
Blocpdb> 39 atoms in block 101
Block first atom: 5992
Blocpdb> 85 atoms in block 102
Block first atom: 6031
Blocpdb> 52 atoms in block 103
Block first atom: 6116
Blocpdb> 37 atoms in block 104
Block first atom: 6168
Blocpdb> 61 atoms in block 105
Block first atom: 6205
Blocpdb> 52 atoms in block 106
Block first atom: 6266
Blocpdb> 63 atoms in block 107
Block first atom: 6318
Blocpdb> 57 atoms in block 108
Block first atom: 6381
Blocpdb> 67 atoms in block 109
Block first atom: 6438
Blocpdb> 77 atoms in block 110
Block first atom: 6505
Blocpdb> 51 atoms in block 111
Block first atom: 6582
Blocpdb> 10 atoms in block 112
Block first atom: 6633
Blocpdb> 56 atoms in block 113
Block first atom: 6643
Blocpdb> 52 atoms in block 114
Block first atom: 6699
Blocpdb> 71 atoms in block 115
Block first atom: 6751
Blocpdb> 68 atoms in block 116
Block first atom: 6822
Blocpdb> 54 atoms in block 117
Block first atom: 6890
Blocpdb> 58 atoms in block 118
Block first atom: 6944
Blocpdb> 62 atoms in block 119
Block first atom: 7002
Blocpdb> 47 atoms in block 120
Block first atom: 7064
Blocpdb> 63 atoms in block 121
Block first atom: 7111
Blocpdb> 60 atoms in block 122
Block first atom: 7174
Blocpdb> 61 atoms in block 123
Block first atom: 7234
Blocpdb> 52 atoms in block 124
Block first atom: 7295
Blocpdb> 37 atoms in block 125
Block first atom: 7347
Blocpdb> 48 atoms in block 126
Block first atom: 7384
Blocpdb> 56 atoms in block 127
Block first atom: 7432
Blocpdb> 50 atoms in block 128
Block first atom: 7488
Blocpdb> 51 atoms in block 129
Block first atom: 7538
Blocpdb> 51 atoms in block 130
Block first atom: 7589
Blocpdb> 59 atoms in block 131
Block first atom: 7640
Blocpdb> 56 atoms in block 132
Block first atom: 7699
Blocpdb> 63 atoms in block 133
Block first atom: 7755
Blocpdb> 55 atoms in block 134
Block first atom: 7818
Blocpdb> 82 atoms in block 135
Block first atom: 7873
Blocpdb> 54 atoms in block 136
Block first atom: 7955
Blocpdb> 56 atoms in block 137
Block first atom: 8009
Blocpdb> 61 atoms in block 138
Block first atom: 8065
Blocpdb> 56 atoms in block 139
Block first atom: 8126
Blocpdb> 35 atoms in block 140
Block first atom: 8182
Blocpdb> 77 atoms in block 141
Block first atom: 8217
Blocpdb> 69 atoms in block 142
Block first atom: 8294
Blocpdb> 58 atoms in block 143
Block first atom: 8363
Blocpdb> 75 atoms in block 144
Block first atom: 8421
Blocpdb> 64 atoms in block 145
Block first atom: 8496
Blocpdb> 69 atoms in block 146
Block first atom: 8560
Blocpdb> 57 atoms in block 147
Block first atom: 8629
Blocpdb> 64 atoms in block 148
Block first atom: 8686
Blocpdb> 41 atoms in block 149
Block first atom: 8750
Blocpdb> 61 atoms in block 150
Block first atom: 8791
Blocpdb> 59 atoms in block 151
Block first atom: 8852
Blocpdb> 70 atoms in block 152
Block first atom: 8911
Blocpdb> 55 atoms in block 153
Block first atom: 8981
Blocpdb> 74 atoms in block 154
Block first atom: 9036
Blocpdb> 63 atoms in block 155
Block first atom: 9110
Blocpdb> 59 atoms in block 156
Block first atom: 9173
Blocpdb> 61 atoms in block 157
Block first atom: 9232
Blocpdb> 57 atoms in block 158
Block first atom: 9293
Blocpdb> 65 atoms in block 159
Block first atom: 9350
Blocpdb> 69 atoms in block 160
Block first atom: 9415
Blocpdb> 77 atoms in block 161
Block first atom: 9484
Blocpdb> 70 atoms in block 162
Block first atom: 9561
Blocpdb> 61 atoms in block 163
Block first atom: 9631
Blocpdb> 53 atoms in block 164
Block first atom: 9692
Blocpdb> 68 atoms in block 165
Block first atom: 9745
Blocpdb> 75 atoms in block 166
Block first atom: 9813
Blocpdb> 51 atoms in block 167
Block first atom: 9888
Blocpdb> 32 atoms in block 168
Block first atom: 9939
Blocpdb> 70 atoms in block 169
Block first atom: 9971
Blocpdb> 61 atoms in block 170
Block first atom: 10041
Blocpdb> 80 atoms in block 171
Block first atom: 10102
Blocpdb> 84 atoms in block 172
Block first atom: 10182
Blocpdb> 60 atoms in block 173
Block first atom: 10266
Blocpdb> 70 atoms in block 174
Block first atom: 10326
Blocpdb> 32 atoms in block 175
Block first atom: 10396
Blocpdb> 71 atoms in block 176
Block first atom: 10428
Blocpdb> 54 atoms in block 177
Block first atom: 10499
Blocpdb> 65 atoms in block 178
Block first atom: 10553
Blocpdb> 54 atoms in block 179
Block first atom: 10618
Blocpdb> 75 atoms in block 180
Block first atom: 10672
Blocpdb> 67 atoms in block 181
Block first atom: 10747
Blocpdb> 72 atoms in block 182
Block first atom: 10814
Blocpdb> 61 atoms in block 183
Block first atom: 10886
Blocpdb> 57 atoms in block 184
Block first atom: 10947
Blocpdb> 74 atoms in block 185
Block first atom: 11004
Blocpdb> 65 atoms in block 186
Block first atom: 11077
Blocpdb> 186 blocks.
Blocpdb> At most, 90 atoms in each of them.
Blocpdb> At least, 10 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> 8032263 matrix lines read.
Prepmat> Matrix order = 33426
Prepmat> Matrix trace = 17703400.0000
Prepmat> Last element read: 33426 33426 574.5456
Prepmat> 17392 lines saved.
Prepmat> 15333 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: 11142
RTB> Total mass = 11142.0000
RTB> Number of atoms found in matrix: 11142
RTB> Number of blocks = 186
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 439324.9211
RTB> 71298 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 = 1116
Diagstd> Nb of non-zero elements: 71298
Diagstd> Projected matrix trace = 439324.9211
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1116 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 439324.9211
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 0.7601903 1.8594968 3.4086546 3.7374846
4.3155540 4.9881286 5.7296249 7.8036261 7.9868012
9.6472247 9.8142165 11.0917952 12.2475318 13.2067947
14.3114333 15.2044205 16.7235741 17.8213915 19.3180325
19.3792453 21.0314821 21.3726194 21.7263326 22.2994321
23.5247229 25.4920660 25.9369789 27.3521044 27.7957900
29.3181354 29.3991644 30.6870417 31.3853345 32.7830129
32.8158570 33.3211471 35.4324298 36.4349145 36.6408028
38.3359806 38.6148707 39.2396065 40.8293662 41.5327293
42.8766972 43.1021782 44.1654633 44.3237808 45.1126644
46.3541080 47.5710861 49.0860393 49.8541679 50.0708232
50.9476553 51.9084118 53.6680721 55.0309384 55.1522085
55.7048039 56.6079869 57.2929382 58.6459544 59.3276404
60.2117509 61.6002438 61.8369339 63.5787768 64.3055882
64.6560907 65.8844503 66.5690004 67.1836933 67.8843499
69.2812211 70.5722446 72.2949044 72.6919325 74.5001794
75.7083536 76.3168158 77.6302752 78.2530056 78.9594976
79.4260668 80.2301876 81.7375374 82.1295675 82.8408948
84.3456239 85.2259067 86.5392284 87.1310450 87.2398841
88.9688979 89.6636512 90.3832128 90.9435539 93.1961750
93.5688101
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034312 0.0034324 0.0034342 0.0034362 0.0034391
0.0034393 94.6796048 148.0788400 200.4872603 209.9350654
225.5867338 242.5292379 259.9311794 303.3496549 306.8892794
337.2845729 340.1912174 361.6564392 380.0314750 394.6335405
410.8060643 423.4286264 444.0785844 458.4226691 477.2838363
478.0394197 498.0010051 502.0236264 506.1607816 512.7931107
526.6929905 548.2741838 553.0380014 567.9245636 572.5122603
587.9812183 588.7931841 601.5514695 608.3572127 621.7556104
622.0669894 626.8379075 646.3916657 655.4720201 657.3213980
672.3548914 674.7961135 680.2328514 693.8755734 699.8267130
711.0594990 712.9267153 721.6667155 722.9590180 729.3643286
739.3318141 748.9741243 760.8066074 766.7362846 768.4005125
775.0993655 782.3735341 795.5239837 805.5615700 806.4486780
810.4786990 817.0227235 821.9508099 831.5996721 836.4188621
842.6280429 852.2882397 853.9240675 865.8673516 870.8024412
873.1724035 881.4277992 885.9950550 890.0762600 894.7055103
903.8639125 912.2465835 923.3133697 925.8452177 937.2899050
944.8593851 948.6486680 956.7772564 960.6071036 964.9336871
967.7803698 972.6670056 981.7616305 984.1131796 988.3657127
997.3016963 1002.4924151 1010.1870329 1013.6353355 1014.2682251
1024.2698418 1028.2612985 1032.3790141 1035.5742454 1048.3210935
1050.4148032
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 11142
Rtb_to_modes> Number of blocs = 186
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: 9.9841E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9909E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0013E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0030E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0031E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.7602
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 1.859
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 3.409
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 3.737
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 4.316
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 4.988
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 5.730
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 7.804
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 7.987
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 9.647
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 9.814
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 11.09
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 12.25
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 13.21
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 14.31
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 15.20
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 16.72
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 17.82
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 19.32
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 19.38
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 21.03
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 21.37
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 21.73
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 22.30
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 23.52
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 25.49
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 25.94
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 27.35
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 27.80
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 29.32
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 29.40
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 30.69
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 31.39
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 32.78
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 32.82
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 33.32
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 35.43
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 36.43
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 36.64
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 38.34
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 38.61
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 39.24
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 40.83
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 41.53
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 42.88
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 43.10
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 44.17
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 44.32
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 45.11
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 46.35
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 47.57
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 49.09
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 49.85
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 50.07
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 50.95
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 51.91
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 53.67
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 55.03
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 55.15
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 55.70
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 56.61
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 57.29
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 58.65
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 59.33
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 60.21
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 61.60
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 61.84
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 63.58
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 64.31
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 64.66
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 65.88
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 66.57
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 67.18
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 67.88
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 69.28
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 70.57
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 72.29
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 72.69
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 74.50
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 75.71
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 76.32
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 77.63
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 78.25
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 78.96
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 79.43
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 80.23
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 81.74
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 82.13
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 82.84
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 84.35
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 85.23
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 86.54
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 87.13
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 87.24
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 88.97
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 89.66
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 90.38
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 90.94
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 93.20
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 93.57
Rtb_to_modes> 106 vectors, with 1116 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 0.99999 1.00000 1.00000
0.99998 0.99997 0.99996 1.00000 1.00003
0.99999 1.00002 1.00005 1.00002 1.00002
0.99999 0.99998 0.99998 1.00003 1.00003
1.00000 1.00000 1.00001 1.00002 1.00000
1.00001 1.00000 1.00002 1.00001 1.00000
0.99999 1.00001 0.99998 1.00001 0.99999
1.00000 1.00000 1.00001 1.00000 0.99998
0.99998 0.99999 1.00000 1.00000 1.00001
1.00000 0.99997 0.99999 1.00001 1.00001
1.00000 0.99999 1.00002 1.00001 1.00001
1.00000 1.00000 1.00000 0.99998 1.00001
0.99999 0.99998 0.99997 1.00002 1.00003
0.99998 0.99997 1.00000 0.99997 1.00000
1.00000 1.00002 0.99998 1.00002 0.99999
1.00001 0.99997 1.00000 0.99999 0.99998
1.00001 0.99997 0.99998 0.99999 0.99999
0.99998 0.99998 1.00000 0.99998 1.00000
1.00002 1.00000 1.00000 1.00000 1.00000
1.00002 1.00000 1.00000 0.99998 0.99999
0.99999 1.00000 1.00001 0.99998 1.00001
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 200556 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 0.99999 1.00000 1.00000
0.99998 0.99997 0.99996 1.00000 1.00003
0.99999 1.00002 1.00005 1.00002 1.00002
0.99999 0.99998 0.99998 1.00003 1.00003
1.00000 1.00000 1.00001 1.00002 1.00000
1.00001 1.00000 1.00002 1.00001 1.00000
0.99999 1.00001 0.99998 1.00001 0.99999
1.00000 1.00000 1.00001 1.00000 0.99998
0.99998 0.99999 1.00000 1.00000 1.00001
1.00000 0.99997 0.99999 1.00001 1.00001
1.00000 0.99999 1.00002 1.00001 1.00001
1.00000 1.00000 1.00000 0.99998 1.00001
0.99999 0.99998 0.99997 1.00002 1.00003
0.99998 0.99997 1.00000 0.99997 1.00000
1.00000 1.00002 0.99998 1.00002 0.99999
1.00001 0.99997 1.00000 0.99999 0.99998
1.00001 0.99997 0.99998 0.99999 0.99999
0.99998 0.99998 1.00000 0.99998 1.00000
1.00002 1.00000 1.00000 1.00000 1.00000
1.00002 1.00000 1.00000 0.99998 0.99999
0.99999 1.00000 1.00001 0.99998 1.00001
1.00001
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000-0.000
Vector 4:-0.000 0.000 0.000
Vector 5: 0.000-0.000-0.000-0.000
Vector 6: 0.000-0.000-0.000 0.000-0.000
Vector 7: 0.000 0.000-0.000 0.000-0.000 0.000
Vector 8: 0.000 0.000-0.000 0.000-0.000 0.000 0.000
Vector 9: 0.000-0.000 0.000 0.000 0.000-0.000-0.000-0.000
Vector 10:-0.000 0.000 0.000-0.000 0.000-0.000 0.000-0.000-0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2403131642153080705.eigenfacs
Openam> file on opening on unit 10:
2403131642153080705.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403131642153080705.atom
Openam> file on opening on unit 11:
2403131642153080705.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 = 716
First residue number = 1
Last residue number = 354
Number of atoms found = 11142
Mean number per residue = 15.6
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9841E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9909E-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: 1.0013E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0030E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0031E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7602
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 1.859
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 3.409
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 3.737
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 4.316
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 4.988
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 5.730
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 7.804
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 7.987
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 9.647
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 9.814
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 11.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 12.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 13.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 14.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 15.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 16.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 17.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 19.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 19.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 21.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 21.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 21.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 22.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 23.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 25.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 25.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 27.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 27.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 29.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 29.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 30.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 31.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 32.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 32.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 33.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 35.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 36.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 36.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 38.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 38.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 39.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 40.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 41.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 42.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 43.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 44.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 44.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 45.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 46.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 47.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 49.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 49.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 50.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 50.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 51.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 53.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 55.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 55.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 55.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 56.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 57.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 58.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 59.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 60.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 61.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 61.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 63.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 64.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 64.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 65.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 66.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 67.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 67.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 69.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 70.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 72.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 72.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 74.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 75.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 76.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 77.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 78.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 78.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 79.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 80.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 81.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 82.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 82.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 84.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 85.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 86.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 87.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 87.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 88.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 89.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 90.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 90.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 93.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 93.57
Bfactors> 106 vectors, 33426 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 : 0.760200
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> = 0.008 +/- 0.04
Bfactors> = 0.000 +/- 0.00
Bfactors> Shiftng-fct= -0.008
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 2403131642153080705 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=0
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=100
2403131642153080705.eigenfacs
2403131642153080705.atom
making animated gifs
11 models are in 2403131642153080705.7.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 2403131642153080705.7.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 2403131642153080705.7.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 2403131642153080705 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=0
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=100
2403131642153080705.eigenfacs
2403131642153080705.atom
making animated gifs
11 models are in 2403131642153080705.8.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 2403131642153080705.8.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 2403131642153080705.8.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 2403131642153080705 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=0
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=100
2403131642153080705.eigenfacs
2403131642153080705.atom
making animated gifs
11 models are in 2403131642153080705.9.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 2403131642153080705.9.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 2403131642153080705.9.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 2403131642153080705 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=0
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=100
2403131642153080705.eigenfacs
2403131642153080705.atom
making animated gifs
11 models are in 2403131642153080705.10.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 2403131642153080705.10.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 2403131642153080705.10.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 2403131642153080705 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=-20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=0
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=20
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=40
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=60
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=80
2403131642153080705.eigenfacs
2403131642153080705.atom
calculating perturbed structure for DQ=100
2403131642153080705.eigenfacs
2403131642153080705.atom
making animated gifs
11 models are in 2403131642153080705.11.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 2403131642153080705.11.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 2403131642153080705.11.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
2403131642153080705.10.pdb
2403131642153080705.11.pdb
2403131642153080705.7.pdb
2403131642153080705.8.pdb
2403131642153080705.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 1m3.033s
user 1m2.674s
sys 0m0.244s
../../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: 2403131642153080705.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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