*** 01-JUN-22 ***
output from eigenvector calculation:
STDOUT:
CUTOFF set to default value (CUTOFF=8)
Build Tirion matrix:
Pdbmat> Computes the Hessian matrix, using an Elastic Network Model.
Pdbmat> Version 3.50, Fevrier 2004.
Pdbmat> Options to be read in pdbmat.dat file.
Pdbmat> Coordinate filename = 2401180437131583728.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 2401180437131583728.atom to be opened.
Openam> File opened: 2401180437131583728.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 = 531
First residue number = 1
Last residue number = 531
Number of atoms found = 4043
Mean number per residue = 7.6
Pdbmat> Coordinate statistics:
= -4.124585 +/- 20.918133 From: -54.641000 To: 61.487000
= 0.997276 +/- 13.465310 From: -37.191000 To: 38.914000
= -10.556388 +/- 22.344505 From: -54.710000 To: 59.705000
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 1.6807 % Filled.
Pdbmat> 1236361 non-zero elements.
Pdbmat> 134707 atom-atom interactions.
Pdbmat> Number per atom= 66.64 +/- 28.44
Maximum number = 127
Minimum number = 8
Pdbmat> Matrix trace = 2.694140E+06
Pdbmat> Larger element = 470.297
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
531 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 = 2401180437131583728.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 2401180437131583728.atom to be opened.
Openam> file on opening on unit 11:
2401180437131583728.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4043 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> 531 residues.
Blocpdb> 20 atoms in block 1
Block first atom: 1
Blocpdb> 22 atoms in block 2
Block first atom: 21
Blocpdb> 21 atoms in block 3
Block first atom: 43
Blocpdb> 18 atoms in block 4
Block first atom: 64
Blocpdb> 24 atoms in block 5
Block first atom: 82
Blocpdb> 23 atoms in block 6
Block first atom: 106
Blocpdb> 22 atoms in block 7
Block first atom: 129
Blocpdb> 17 atoms in block 8
Block first atom: 151
Blocpdb> 20 atoms in block 9
Block first atom: 168
Blocpdb> 21 atoms in block 10
Block first atom: 188
Blocpdb> 22 atoms in block 11
Block first atom: 209
Blocpdb> 21 atoms in block 12
Block first atom: 231
Blocpdb> 19 atoms in block 13
Block first atom: 252
Blocpdb> 20 atoms in block 14
Block first atom: 271
Blocpdb> 23 atoms in block 15
Block first atom: 291
Blocpdb> 29 atoms in block 16
Block first atom: 314
Blocpdb> 21 atoms in block 17
Block first atom: 343
Blocpdb> 25 atoms in block 18
Block first atom: 364
Blocpdb> 16 atoms in block 19
Block first atom: 389
Blocpdb> 24 atoms in block 20
Block first atom: 405
Blocpdb> 26 atoms in block 21
Block first atom: 429
Blocpdb> 28 atoms in block 22
Block first atom: 455
Blocpdb> 20 atoms in block 23
Block first atom: 483
Blocpdb> 23 atoms in block 24
Block first atom: 503
Blocpdb> 23 atoms in block 25
Block first atom: 526
Blocpdb> 21 atoms in block 26
Block first atom: 549
Blocpdb> 19 atoms in block 27
Block first atom: 570
Blocpdb> 24 atoms in block 28
Block first atom: 589
Blocpdb> 22 atoms in block 29
Block first atom: 613
Blocpdb> 24 atoms in block 30
Block first atom: 635
Blocpdb> 21 atoms in block 31
Block first atom: 659
Blocpdb> 26 atoms in block 32
Block first atom: 680
Blocpdb> 24 atoms in block 33
Block first atom: 706
Blocpdb> 22 atoms in block 34
Block first atom: 730
Blocpdb> 25 atoms in block 35
Block first atom: 752
Blocpdb> 18 atoms in block 36
Block first atom: 777
Blocpdb> 22 atoms in block 37
Block first atom: 795
Blocpdb> 32 atoms in block 38
Block first atom: 817
Blocpdb> 18 atoms in block 39
Block first atom: 849
Blocpdb> 24 atoms in block 40
Block first atom: 867
Blocpdb> 27 atoms in block 41
Block first atom: 891
Blocpdb> 24 atoms in block 42
Block first atom: 918
Blocpdb> 29 atoms in block 43
Block first atom: 942
Blocpdb> 26 atoms in block 44
Block first atom: 971
Blocpdb> 28 atoms in block 45
Block first atom: 997
Blocpdb> 24 atoms in block 46
Block first atom: 1025
Blocpdb> 23 atoms in block 47
Block first atom: 1049
Blocpdb> 25 atoms in block 48
Block first atom: 1072
Blocpdb> 25 atoms in block 49
Block first atom: 1097
Blocpdb> 20 atoms in block 50
Block first atom: 1122
Blocpdb> 21 atoms in block 51
Block first atom: 1142
Blocpdb> 19 atoms in block 52
Block first atom: 1163
Blocpdb> 21 atoms in block 53
Block first atom: 1182
Blocpdb> 22 atoms in block 54
Block first atom: 1203
Blocpdb> 18 atoms in block 55
Block first atom: 1225
Blocpdb> 21 atoms in block 56
Block first atom: 1243
Blocpdb> 21 atoms in block 57
Block first atom: 1264
Blocpdb> 19 atoms in block 58
Block first atom: 1285
Blocpdb> 21 atoms in block 59
Block first atom: 1304
Blocpdb> 20 atoms in block 60
Block first atom: 1325
Blocpdb> 27 atoms in block 61
Block first atom: 1345
Blocpdb> 24 atoms in block 62
Block first atom: 1372
Blocpdb> 28 atoms in block 63
Block first atom: 1396
Blocpdb> 26 atoms in block 64
Block first atom: 1424
Blocpdb> 23 atoms in block 65
Block first atom: 1450
Blocpdb> 25 atoms in block 66
Block first atom: 1473
Blocpdb> 28 atoms in block 67
Block first atom: 1498
Blocpdb> 26 atoms in block 68
Block first atom: 1526
Blocpdb> 16 atoms in block 69
Block first atom: 1552
Blocpdb> 25 atoms in block 70
Block first atom: 1568
Blocpdb> 26 atoms in block 71
Block first atom: 1593
Blocpdb> 24 atoms in block 72
Block first atom: 1619
Blocpdb> 28 atoms in block 73
Block first atom: 1643
Blocpdb> 22 atoms in block 74
Block first atom: 1671
Blocpdb> 29 atoms in block 75
Block first atom: 1693
Blocpdb> 19 atoms in block 76
Block first atom: 1722
Blocpdb> 20 atoms in block 77
Block first atom: 1741
Blocpdb> 23 atoms in block 78
Block first atom: 1761
Blocpdb> 22 atoms in block 79
Block first atom: 1784
Blocpdb> 20 atoms in block 80
Block first atom: 1806
Blocpdb> 25 atoms in block 81
Block first atom: 1826
Blocpdb> 25 atoms in block 82
Block first atom: 1851
Blocpdb> 19 atoms in block 83
Block first atom: 1876
Blocpdb> 27 atoms in block 84
Block first atom: 1895
Blocpdb> 25 atoms in block 85
Block first atom: 1922
Blocpdb> 24 atoms in block 86
Block first atom: 1947
Blocpdb> 24 atoms in block 87
Block first atom: 1971
Blocpdb> 28 atoms in block 88
Block first atom: 1995
Blocpdb> 24 atoms in block 89
Block first atom: 2023
Blocpdb> 26 atoms in block 90
Block first atom: 2047
Blocpdb> 27 atoms in block 91
Block first atom: 2073
Blocpdb> 26 atoms in block 92
Block first atom: 2100
Blocpdb> 21 atoms in block 93
Block first atom: 2126
Blocpdb> 16 atoms in block 94
Block first atom: 2147
Blocpdb> 21 atoms in block 95
Block first atom: 2163
Blocpdb> 23 atoms in block 96
Block first atom: 2184
Blocpdb> 18 atoms in block 97
Block first atom: 2207
Blocpdb> 21 atoms in block 98
Block first atom: 2225
Blocpdb> 23 atoms in block 99
Block first atom: 2246
Blocpdb> 21 atoms in block 100
Block first atom: 2269
Blocpdb> 20 atoms in block 101
Block first atom: 2290
Blocpdb> 16 atoms in block 102
Block first atom: 2310
Blocpdb> 21 atoms in block 103
Block first atom: 2326
Blocpdb> 21 atoms in block 104
Block first atom: 2347
Blocpdb> 20 atoms in block 105
Block first atom: 2368
Blocpdb> 15 atoms in block 106
Block first atom: 2388
Blocpdb> 15 atoms in block 107
Block first atom: 2403
Blocpdb> 15 atoms in block 108
Block first atom: 2418
Blocpdb> 22 atoms in block 109
Block first atom: 2433
Blocpdb> 19 atoms in block 110
Block first atom: 2455
Blocpdb> 17 atoms in block 111
Block first atom: 2474
Blocpdb> 13 atoms in block 112
Block first atom: 2491
Blocpdb> 22 atoms in block 113
Block first atom: 2504
Blocpdb> 23 atoms in block 114
Block first atom: 2526
Blocpdb> 22 atoms in block 115
Block first atom: 2549
Blocpdb> 26 atoms in block 116
Block first atom: 2571
Blocpdb> 22 atoms in block 117
Block first atom: 2597
Blocpdb> 22 atoms in block 118
Block first atom: 2619
Blocpdb> 26 atoms in block 119
Block first atom: 2641
Blocpdb> 23 atoms in block 120
Block first atom: 2667
Blocpdb> 23 atoms in block 121
Block first atom: 2690
Blocpdb> 24 atoms in block 122
Block first atom: 2713
Blocpdb> 27 atoms in block 123
Block first atom: 2737
Blocpdb> 28 atoms in block 124
Block first atom: 2764
Blocpdb> 26 atoms in block 125
Block first atom: 2792
Blocpdb> 19 atoms in block 126
Block first atom: 2818
Blocpdb> 25 atoms in block 127
Block first atom: 2837
Blocpdb> 21 atoms in block 128
Block first atom: 2862
Blocpdb> 21 atoms in block 129
Block first atom: 2883
Blocpdb> 23 atoms in block 130
Block first atom: 2904
Blocpdb> 21 atoms in block 131
Block first atom: 2927
Blocpdb> 26 atoms in block 132
Block first atom: 2948
Blocpdb> 22 atoms in block 133
Block first atom: 2974
Blocpdb> 24 atoms in block 134
Block first atom: 2996
Blocpdb> 25 atoms in block 135
Block first atom: 3020
Blocpdb> 25 atoms in block 136
Block first atom: 3045
Blocpdb> 23 atoms in block 137
Block first atom: 3070
Blocpdb> 26 atoms in block 138
Block first atom: 3093
Blocpdb> 24 atoms in block 139
Block first atom: 3119
Blocpdb> 27 atoms in block 140
Block first atom: 3143
Blocpdb> 20 atoms in block 141
Block first atom: 3170
Blocpdb> 21 atoms in block 142
Block first atom: 3190
Blocpdb> 24 atoms in block 143
Block first atom: 3211
Blocpdb> 23 atoms in block 144
Block first atom: 3235
Blocpdb> 21 atoms in block 145
Block first atom: 3258
Blocpdb> 29 atoms in block 146
Block first atom: 3279
Blocpdb> 29 atoms in block 147
Block first atom: 3308
Blocpdb> 17 atoms in block 148
Block first atom: 3337
Blocpdb> 28 atoms in block 149
Block first atom: 3354
Blocpdb> 25 atoms in block 150
Block first atom: 3382
Blocpdb> 25 atoms in block 151
Block first atom: 3407
Blocpdb> 18 atoms in block 152
Block first atom: 3432
Blocpdb> 26 atoms in block 153
Block first atom: 3450
Blocpdb> 22 atoms in block 154
Block first atom: 3476
Blocpdb> 20 atoms in block 155
Block first atom: 3498
Blocpdb> 21 atoms in block 156
Block first atom: 3518
Blocpdb> 25 atoms in block 157
Block first atom: 3539
Blocpdb> 26 atoms in block 158
Block first atom: 3564
Blocpdb> 24 atoms in block 159
Block first atom: 3590
Blocpdb> 15 atoms in block 160
Block first atom: 3614
Blocpdb> 23 atoms in block 161
Block first atom: 3629
Blocpdb> 25 atoms in block 162
Block first atom: 3652
Blocpdb> 31 atoms in block 163
Block first atom: 3677
Blocpdb> 27 atoms in block 164
Block first atom: 3708
Blocpdb> 21 atoms in block 165
Block first atom: 3735
Blocpdb> 25 atoms in block 166
Block first atom: 3756
Blocpdb> 19 atoms in block 167
Block first atom: 3781
Blocpdb> 23 atoms in block 168
Block first atom: 3800
Blocpdb> 22 atoms in block 169
Block first atom: 3823
Blocpdb> 24 atoms in block 170
Block first atom: 3845
Blocpdb> 26 atoms in block 171
Block first atom: 3869
Blocpdb> 28 atoms in block 172
Block first atom: 3895
Blocpdb> 21 atoms in block 173
Block first atom: 3923
Blocpdb> 28 atoms in block 174
Block first atom: 3944
Blocpdb> 24 atoms in block 175
Block first atom: 3972
Blocpdb> 26 atoms in block 176
Block first atom: 3996
Blocpdb> 22 atoms in block 177
Block first atom: 4021
Blocpdb> 177 blocks.
Blocpdb> At most, 32 atoms in each of them.
Blocpdb> At least, 13 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> 1236538 matrix lines read.
Prepmat> Matrix order = 12129
Prepmat> Matrix trace = 2694140.0000
Prepmat> Last element read: 12129 12129 121.0023
Prepmat> 15754 lines saved.
Prepmat> 14456 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: 4043
RTB> Total mass = 4043.0000
RTB> Number of atoms found in matrix: 4043
RTB> Number of blocks = 177
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 168218.2503
RTB> 44037 non-zero elements.
RTB> Normal end of RTB.
Diagstd> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.sdijb
Diagstd> Projected matrix to be read from file: diagrtb_work.sdijb
Diagstd> CERFACS matrix format.
Diagstd> Projected matrix order = 1062
Diagstd> Nb of non-zero elements: 44037
Diagstd> Projected matrix trace = 168218.2503
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1062 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 168218.2503
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 0.0000316 0.0000625 0.0002418 0.0005705
0.0007976 0.0015370 0.0023614 0.0036710 0.0069724
0.0083569 0.0089004 0.0121955 0.0147311 0.0197329
0.0214381 0.0237147 0.0406822 0.0417277 0.0519605
0.0568338 0.0702119 0.0728739 0.0813847 0.1004171
0.1059197 0.1203130 0.1320264 0.1408932 0.1764702
0.2052472 0.2231857 0.2392788 0.2550386 0.2767837
0.3297226 0.3442250 0.3760449 0.3886989 0.4141892
0.4404073 0.4623447 0.5048353 0.5206358 0.5838656
0.6363420 0.6584815 0.6877982 0.7229845 0.7525565
0.8588838 0.8737863 0.8863172 0.9327434 0.9719946
1.0176271 1.0584103 1.1112911 1.1666425 1.2398003
1.3030658 1.3899800 1.4713530 1.5439136 1.6367430
1.7894632 1.8619525 1.9295864 1.9321088 2.0435464
2.0448816 2.1085795 2.2964822 2.5159044 2.5232087
2.5758538 2.6919206 2.8025538 2.8916878 2.9618661
2.9847438 3.2296725 3.2637465 3.3571880 3.5721948
3.6547172 3.7092801 3.8576270 3.9391336 3.9910977
4.2105723 4.3629798 4.4520918 4.5085611 4.6402522
4.6647039 4.7946692 4.9335801 5.0863568 5.1839828
5.2839778
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034339 0.0034339 0.0034340 0.0034341 0.0034341
0.0034341 0.6101588 0.8586546 1.6885970 2.5937125
3.0668144 4.2573460 5.2768663 6.5794004 9.0674971
9.9269972 10.2447429 11.9921191 13.1799180 15.2542650
15.8996928 16.7226131 21.9026965 22.1823421 24.7532277
25.8880132 28.7740197 29.3144223 30.9789405 34.4111524
35.3413942 37.6661771 39.4571422 40.7605687 45.6174418
49.1964658 51.3013065 53.1186906 54.8400955 57.1301761
62.3547639 63.7112993 66.5909396 67.7020666 69.8867240
72.0646926 73.8377104 77.1560789 78.3542038 82.9758496
86.6244666 88.1184978 90.0587274 92.3336027 94.2030251
100.6381120 101.5074425 102.2327116 104.8760624 107.0599898
109.5442576 111.7177846 114.4746179 117.2908603 120.9124868
123.9591130 128.0264068 131.7206041 134.9294563 138.9266390
145.2635546 148.1765854 150.8437743 150.9423387 155.2342429
155.2849508 157.6849592 164.5609646 172.2433056 172.4931556
174.2833429 178.1666460 181.7909499 184.6592129 186.8865264
187.6069017 195.1526816 196.1794387 198.9679426 205.2403980
207.5975228 209.1414400 213.2825866 215.5239987 216.9409101
222.8259899 226.8228920 229.1275629 230.5760854 233.9193091
234.5348163 237.7796079 241.1994839 244.9055860 247.2447362
249.6179265
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4043
Rtb_to_modes> Number of blocs = 177
Openam> file on opening on unit 10:
diagrtb_work.eigenfacs
Openam> file on opening on unit 11:
matrix.eigenrtb
Rdmodfacs> Entering in.
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Eigenvector number: 1
Rdmodfacs> Corresponding eigenvalue: 9.9994E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9995E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 3.1572E-05
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.2524E-05
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 2.4180E-04
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 5.7050E-04
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 7.9760E-04
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.5370E-03
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 2.3614E-03
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 3.6710E-03
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 6.9724E-03
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 8.3569E-03
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 8.9004E-03
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.2196E-02
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 1.4731E-02
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 1.9733E-02
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 2.1438E-02
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 2.3715E-02
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 4.0682E-02
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 4.1728E-02
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 5.1960E-02
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 5.6834E-02
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 7.0212E-02
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 7.2874E-02
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 8.1385E-02
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 0.1004
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 0.1059
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 0.1203
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 0.1320
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 0.1409
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 0.1765
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 0.2052
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 0.2232
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 0.2393
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 0.2550
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 0.2768
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 0.3297
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 0.3442
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 0.3760
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 0.3887
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 0.4142
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 0.4404
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 0.4623
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 0.5048
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 0.5206
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 0.5839
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 0.6363
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 0.6585
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 0.6878
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 0.7230
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 0.7526
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 0.8589
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 0.8738
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 0.8863
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 0.9327
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 0.9720
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 1.018
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 1.058
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 1.111
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 1.167
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 1.240
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 1.303
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 1.390
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 1.471
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 1.544
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 1.637
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 1.789
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 1.862
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 1.930
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 1.932
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 2.044
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 2.045
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 2.109
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 2.296
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 2.516
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 2.523
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 2.576
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 2.692
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 2.803
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 2.892
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 2.962
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 2.985
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 3.230
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 3.264
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 3.357
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 3.572
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 3.655
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 3.709
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 3.858
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 3.939
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 3.991
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 4.211
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 4.363
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 4.452
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 4.509
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 4.640
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 4.665
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 4.795
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 4.934
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 5.086
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 5.184
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 5.284
Rtb_to_modes> 106 vectors, with 1062 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 1.00002 0.99999 1.00000
1.00000 1.00002 0.99998 1.00003 1.00003
0.99999 0.99998 1.00002 1.00002 0.99998
0.99997 1.00003 0.99999 1.00002 0.99999
1.00000 1.00005 1.00000 1.00002 0.99998
1.00004 1.00002 1.00000 1.00002 1.00001
1.00002 0.99995 0.99999 0.99998 1.00000
0.99995 0.99998 1.00001 0.99997 0.99999
1.00001 1.00003 1.00005 0.99997 1.00000
0.99998 0.99998 0.99998 0.99999 1.00001
1.00003 0.99996 1.00001 1.00001 0.99999
1.00001 0.99999 1.00000 1.00003 1.00001
0.99996 0.99997 0.99999 1.00002 0.99996
0.99999 1.00003 0.99999 1.00000 0.99995
1.00001 1.00001 1.00001 1.00003 1.00003
1.00000 1.00000 0.99999 1.00001 1.00003
0.99998 0.99997 0.99999 0.99998 1.00004
1.00001 1.00000 1.00002 0.99999 0.99999
1.00002 0.99999 1.00001 0.99996 1.00002
0.99999 0.99999 1.00001 1.00000 1.00002
0.99997 0.99998 1.00003 1.00001 1.00003
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 72774 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 1.00002 0.99999 1.00000
1.00000 1.00002 0.99998 1.00003 1.00003
0.99999 0.99998 1.00002 1.00002 0.99998
0.99997 1.00003 0.99999 1.00002 0.99999
1.00000 1.00005 1.00000 1.00002 0.99998
1.00004 1.00002 1.00000 1.00002 1.00001
1.00002 0.99995 0.99999 0.99998 1.00000
0.99995 0.99998 1.00001 0.99997 0.99999
1.00001 1.00003 1.00005 0.99997 1.00000
0.99998 0.99998 0.99998 0.99999 1.00001
1.00003 0.99996 1.00001 1.00001 0.99999
1.00001 0.99999 1.00000 1.00003 1.00001
0.99996 0.99997 0.99999 1.00002 0.99996
0.99999 1.00003 0.99999 1.00000 0.99995
1.00001 1.00001 1.00001 1.00003 1.00003
1.00000 1.00000 0.99999 1.00001 1.00003
0.99998 0.99997 0.99999 0.99998 1.00004
1.00001 1.00000 1.00002 0.99999 0.99999
1.00002 0.99999 1.00001 0.99996 1.00002
0.99999 0.99999 1.00001 1.00000 1.00002
0.99997 0.99998 1.00003 1.00001 1.00003
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> 2401180437131583728.eigenfacs
Openam> file on opening on unit 10:
2401180437131583728.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401180437131583728.atom
Openam> file on opening on unit 11:
2401180437131583728.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 = 531
First residue number = 1
Last residue number = 531
Number of atoms found = 4043
Mean number per residue = 7.6
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9994E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9995E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 3.1572E-05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.2524E-05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 2.4180E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 5.7050E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 7.9760E-04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.5370E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 2.3614E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 3.6710E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 6.9724E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 8.3569E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 8.9004E-03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.2196E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 1.4731E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 1.9733E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 2.1438E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 2.3715E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 4.0682E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 4.1728E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 5.1960E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 5.6834E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 7.0212E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 7.2874E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 8.1385E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1004
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1059
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1203
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1320
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1409
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1765
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2052
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2232
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2393
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2550
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2768
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3297
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3442
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3760
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3887
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4142
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4404
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4623
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5048
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5206
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5839
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6363
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6585
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6878
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7230
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7526
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8589
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8738
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8863
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9327
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9720
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 1.018
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 1.058
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 1.111
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 1.167
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 1.240
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 1.303
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 1.390
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 1.471
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 1.544
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 1.637
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 1.789
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 1.862
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 1.930
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 1.932
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 2.044
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 2.045
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 2.109
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 2.296
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 2.516
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 2.523
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 2.576
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 2.692
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 2.803
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 2.892
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 2.962
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 2.985
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 3.230
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 3.264
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 3.357
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 3.572
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 3.655
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 3.709
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 3.858
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 3.939
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 3.991
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 4.211
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 4.363
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 4.452
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 4.509
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 4.640
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 4.665
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 4.795
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 4.934
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 5.086
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 5.184
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 5.284
Bfactors> 106 vectors, 12129 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 : 0.000032
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= -0.345 for 531 C-alpha atoms.
Bfactors> = 234.334 +/- ******
Bfactors> = 71.873 +/- 22.33
Bfactors> Shiftng-fct= -162.462
Bfactors> Scaling-fct= 0.022
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401180437131583728 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=0
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=100
2401180437131583728.eigenfacs
2401180437131583728.atom
making animated gifs
11 models are in 2401180437131583728.7.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 2401180437131583728.7.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 2401180437131583728.7.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 2401180437131583728 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=0
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=100
2401180437131583728.eigenfacs
2401180437131583728.atom
making animated gifs
11 models are in 2401180437131583728.8.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 2401180437131583728.8.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 2401180437131583728.8.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 2401180437131583728 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=0
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=100
2401180437131583728.eigenfacs
2401180437131583728.atom
making animated gifs
11 models are in 2401180437131583728.9.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 2401180437131583728.9.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 2401180437131583728.9.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 2401180437131583728 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=0
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=100
2401180437131583728.eigenfacs
2401180437131583728.atom
making animated gifs
11 models are in 2401180437131583728.10.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 2401180437131583728.10.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 2401180437131583728.10.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 2401180437131583728 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=-20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=0
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=20
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=40
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=60
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=80
2401180437131583728.eigenfacs
2401180437131583728.atom
calculating perturbed structure for DQ=100
2401180437131583728.eigenfacs
2401180437131583728.atom
making animated gifs
11 models are in 2401180437131583728.11.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 2401180437131583728.11.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 2401180437131583728.11.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
2401180437131583728.10.pdb
2401180437131583728.11.pdb
2401180437131583728.7.pdb
2401180437131583728.8.pdb
2401180437131583728.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m21.307s
user 0m21.245s
sys 0m0.044s
../../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: 2401180437131583728.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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