*** ***
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 = 2404021611502062653.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 2404021611502062653.atom to be opened.
Openam> File opened: 2404021611502062653.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 = 124
First residue number = 1
Last residue number = 62
Number of atoms found = 1948
Mean number per residue = 15.7
Pdbmat> Coordinate statistics:
= 150.124748 +/- 7.809350 From: 129.687000 To: 170.563000
= 150.124973 +/- 7.991484 From: 133.262000 To: 166.987000
= 144.725748 +/- 8.633942 From: 122.821000 To: 161.767000
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 7.9873 % Filled.
Pdbmat> 1364151 non-zero elements.
Pdbmat> 150327 atom-atom interactions.
Pdbmat> Number per atom= 154.34 +/- 51.25
Maximum number = 259
Minimum number = 18
Pdbmat> Matrix trace = 3.006540E+06
Pdbmat> Larger element = 912.979
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
124 non-zero elements, NRBL set to 1
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 = 2404021611502062653.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 1
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 2404021611502062653.atom to be opened.
Openam> file on opening on unit 11:
2404021611502062653.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 1948 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 1 residue(s) per block.
Blocpdb> 124 residues.
Blocpdb> 13 atoms in block 1
Block first atom: 1
Blocpdb> 15 atoms in block 2
Block first atom: 14
Blocpdb> 17 atoms in block 3
Block first atom: 29
Blocpdb> 10 atoms in block 4
Block first atom: 46
Blocpdb> 15 atoms in block 5
Block first atom: 56
Blocpdb> 16 atoms in block 6
Block first atom: 71
Blocpdb> 19 atoms in block 7
Block first atom: 87
Blocpdb> 24 atoms in block 8
Block first atom: 106
Blocpdb> 10 atoms in block 9
Block first atom: 130
Blocpdb> 11 atoms in block 10
Block first atom: 140
Blocpdb> 19 atoms in block 11
Block first atom: 151
Blocpdb> 15 atoms in block 12
Block first atom: 170
Blocpdb> 17 atoms in block 13
Block first atom: 185
Blocpdb> 20 atoms in block 14
Block first atom: 202
Blocpdb> 19 atoms in block 15
Block first atom: 222
Blocpdb> 16 atoms in block 16
Block first atom: 241
Blocpdb> 19 atoms in block 17
Block first atom: 257
Blocpdb> 22 atoms in block 18
Block first atom: 276
Blocpdb> 17 atoms in block 19
Block first atom: 298
Blocpdb> 19 atoms in block 20
Block first atom: 315
Blocpdb> 24 atoms in block 21
Block first atom: 334
Blocpdb> 16 atoms in block 22
Block first atom: 358
Blocpdb> 12 atoms in block 23
Block first atom: 374
Blocpdb> 10 atoms in block 24
Block first atom: 386
Blocpdb> 21 atoms in block 25
Block first atom: 396
Blocpdb> 14 atoms in block 26
Block first atom: 417
Blocpdb> 15 atoms in block 27
Block first atom: 431
Blocpdb> 19 atoms in block 28
Block first atom: 446
Blocpdb> 11 atoms in block 29
Block first atom: 465
Blocpdb> 10 atoms in block 30
Block first atom: 476
Blocpdb> 17 atoms in block 31
Block first atom: 486
Blocpdb> 11 atoms in block 32
Block first atom: 503
Blocpdb> 10 atoms in block 33
Block first atom: 514
Blocpdb> 17 atoms in block 34
Block first atom: 524
Blocpdb> 19 atoms in block 35
Block first atom: 541
Blocpdb> 17 atoms in block 36
Block first atom: 560
Blocpdb> 22 atoms in block 37
Block first atom: 577
Blocpdb> 12 atoms in block 38
Block first atom: 599
Blocpdb> 19 atoms in block 39
Block first atom: 611
Blocpdb> 11 atoms in block 40
Block first atom: 630
Blocpdb> 19 atoms in block 41
Block first atom: 641
Blocpdb> 10 atoms in block 42
Block first atom: 660
Blocpdb> 22 atoms in block 43
Block first atom: 670
Blocpdb> 12 atoms in block 44
Block first atom: 692
Blocpdb> 14 atoms in block 45
Block first atom: 704
Blocpdb> 14 atoms in block 46
Block first atom: 718
Blocpdb> 15 atoms in block 47
Block first atom: 732
Blocpdb> 10 atoms in block 48
Block first atom: 747
Blocpdb> 11 atoms in block 49
Block first atom: 757
Blocpdb> 22 atoms in block 50
Block first atom: 768
Blocpdb> 22 atoms in block 51
Block first atom: 790
Blocpdb> 19 atoms in block 52
Block first atom: 812
Blocpdb> 19 atoms in block 53
Block first atom: 831
Blocpdb> 11 atoms in block 54
Block first atom: 850
Blocpdb> 19 atoms in block 55
Block first atom: 861
Blocpdb> 11 atoms in block 56
Block first atom: 880
Blocpdb> 11 atoms in block 57
Block first atom: 891
Blocpdb> 16 atoms in block 58
Block first atom: 902
Blocpdb> 11 atoms in block 59
Block first atom: 918
Blocpdb> 17 atoms in block 60
Block first atom: 929
Blocpdb> 11 atoms in block 61
Block first atom: 946
Blocpdb> 18 atoms in block 62
Block first atom: 957
Blocpdb> 13 atoms in block 63
Block first atom: 975
Blocpdb> 15 atoms in block 64
Block first atom: 988
Blocpdb> 17 atoms in block 65
Block first atom: 1003
Blocpdb> 10 atoms in block 66
Block first atom: 1020
Blocpdb> 15 atoms in block 67
Block first atom: 1030
Blocpdb> 16 atoms in block 68
Block first atom: 1045
Blocpdb> 19 atoms in block 69
Block first atom: 1061
Blocpdb> 24 atoms in block 70
Block first atom: 1080
Blocpdb> 10 atoms in block 71
Block first atom: 1104
Blocpdb> 11 atoms in block 72
Block first atom: 1114
Blocpdb> 19 atoms in block 73
Block first atom: 1125
Blocpdb> 15 atoms in block 74
Block first atom: 1144
Blocpdb> 17 atoms in block 75
Block first atom: 1159
Blocpdb> 20 atoms in block 76
Block first atom: 1176
Blocpdb> 19 atoms in block 77
Block first atom: 1196
Blocpdb> 16 atoms in block 78
Block first atom: 1215
Blocpdb> 19 atoms in block 79
Block first atom: 1231
Blocpdb> 22 atoms in block 80
Block first atom: 1250
Blocpdb> 17 atoms in block 81
Block first atom: 1272
Blocpdb> 19 atoms in block 82
Block first atom: 1289
Blocpdb> 24 atoms in block 83
Block first atom: 1308
Blocpdb> 16 atoms in block 84
Block first atom: 1332
Blocpdb> 12 atoms in block 85
Block first atom: 1348
Blocpdb> 10 atoms in block 86
Block first atom: 1360
Blocpdb> 21 atoms in block 87
Block first atom: 1370
Blocpdb> 14 atoms in block 88
Block first atom: 1391
Blocpdb> 15 atoms in block 89
Block first atom: 1405
Blocpdb> 19 atoms in block 90
Block first atom: 1420
Blocpdb> 11 atoms in block 91
Block first atom: 1439
Blocpdb> 10 atoms in block 92
Block first atom: 1450
Blocpdb> 17 atoms in block 93
Block first atom: 1460
Blocpdb> 11 atoms in block 94
Block first atom: 1477
Blocpdb> 10 atoms in block 95
Block first atom: 1488
Blocpdb> 17 atoms in block 96
Block first atom: 1498
Blocpdb> 19 atoms in block 97
Block first atom: 1515
Blocpdb> 17 atoms in block 98
Block first atom: 1534
Blocpdb> 22 atoms in block 99
Block first atom: 1551
Blocpdb> 12 atoms in block 100
Block first atom: 1573
Blocpdb> 19 atoms in block 101
Block first atom: 1585
Blocpdb> 11 atoms in block 102
Block first atom: 1604
Blocpdb> 19 atoms in block 103
Block first atom: 1615
Blocpdb> 10 atoms in block 104
Block first atom: 1634
Blocpdb> 22 atoms in block 105
Block first atom: 1644
Blocpdb> 12 atoms in block 106
Block first atom: 1666
Blocpdb> 14 atoms in block 107
Block first atom: 1678
Blocpdb> 14 atoms in block 108
Block first atom: 1692
Blocpdb> 15 atoms in block 109
Block first atom: 1706
Blocpdb> 10 atoms in block 110
Block first atom: 1721
Blocpdb> 11 atoms in block 111
Block first atom: 1731
Blocpdb> 22 atoms in block 112
Block first atom: 1742
Blocpdb> 22 atoms in block 113
Block first atom: 1764
Blocpdb> 19 atoms in block 114
Block first atom: 1786
Blocpdb> 19 atoms in block 115
Block first atom: 1805
Blocpdb> 11 atoms in block 116
Block first atom: 1824
Blocpdb> 19 atoms in block 117
Block first atom: 1835
Blocpdb> 11 atoms in block 118
Block first atom: 1854
Blocpdb> 11 atoms in block 119
Block first atom: 1865
Blocpdb> 16 atoms in block 120
Block first atom: 1876
Blocpdb> 11 atoms in block 121
Block first atom: 1892
Blocpdb> 17 atoms in block 122
Block first atom: 1903
Blocpdb> 11 atoms in block 123
Block first atom: 1920
Blocpdb> 18 atoms in block 124
Block first atom: 1930
Blocpdb> 124 blocks.
Blocpdb> At most, 24 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> 1364275 matrix lines read.
Prepmat> Matrix order = 5844
Prepmat> Matrix trace = 3006540.0000
Prepmat> Last element read: 5844 5844 493.5615
Prepmat> 7751 lines saved.
Prepmat> 5976 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: 1948
RTB> Total mass = 1948.0000
RTB> Number of atoms found in matrix: 1948
RTB> Number of blocks = 124
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 351490.1025
RTB> 61993 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 = 744
Diagstd> Nb of non-zero elements: 61993
Diagstd> Projected matrix trace = 351490.1025
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 744 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 351490.1025
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 7.3925992 14.0662856 15.0982232 18.8838133
21.0650002 21.6679536 25.7118552 29.5030819 33.8158196
35.7700534 39.4573465 39.4764747 41.3425187 41.9431451
45.8138771 49.2721444 57.9236657 59.2266183 59.3293800
62.6693885 62.9066810 65.7594903 65.8525155 68.9005255
69.0369046 71.1860016 75.9467914 76.8403202 79.0593390
82.5629494 87.7537336 89.3898165 93.1734672 95.9210007
97.3632271 103.7682629 108.8098603 110.1362081 110.2913205
113.9052107 114.1967749 115.7526881 117.8052690 121.3619013
122.6850626 127.5070889 127.6055572 129.2235492 130.7494391
132.7534985 135.0355124 140.3006283 143.2453045 143.4940321
146.2328205 146.6149960 151.4312822 151.8693985 152.8114440
153.3856205 158.3494334 158.7304052 160.5759419 162.1594370
163.3847309 165.1043971 167.2264060 169.0279220 169.5242103
173.2565100 174.6208245 179.2636081 180.7246705 182.2645219
183.2554530 185.1454498 185.3681035 186.4525391 189.6514581
189.8222150 191.3129126 193.4348989 195.6083593 198.5994639
199.1332903 199.9584977 200.4613294 202.6058635 203.9876177
205.6342176 206.0338217 209.5717366 209.6488054 212.3451882
214.1011671 214.7878169 215.0497769 217.0108792 217.2325380
218.7634114
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034313 0.0034318 0.0034331 0.0034333 0.0034352
0.0034354 295.2526889 407.2724145 421.9472893 471.8892987
498.3976820 505.4802933 550.6326855 589.8328720 631.4736588
649.4639873 682.1175412 682.2828607 698.2223492 703.2759672
735.0109401 762.2475065 826.4627798 835.7064393 836.4311247
859.6526547 861.2786196 880.5915208 881.2141555 901.3771559
902.2687908 916.2048373 946.3460974 951.8967920 965.5435559
986.7062514 1017.2508981 1026.6899319 1048.1933710 1063.5358423
1071.5014431 1106.1844612 1132.7378346 1139.6207291 1140.4229500
1158.9563416 1160.4386889 1168.3173411 1178.6303985 1196.2899825
1202.7936447 1226.2032010 1226.6765820 1234.4289909 1241.6957580
1251.1756043 1261.8835493 1286.2491130 1299.6771328 1300.8050069
1313.1601912 1314.8750262 1336.2972666 1338.2289375 1342.3730364
1344.8926003 1366.4808102 1368.1236257 1376.0541337 1382.8223626
1388.0369070 1395.3225088 1404.2605921 1411.8043198 1413.8754226
1429.3548551 1434.9715723 1453.9227996 1459.8357707 1466.0417915
1470.0216586 1477.5827144 1478.4709090 1482.7892583 1495.4550830
1496.1281647 1501.9913171 1510.2981685 1518.7594228 1530.3272660
1532.3826109 1535.5544217 1537.4839235 1545.6860423 1550.9478078
1557.1948968 1558.7071925 1572.0329199 1572.3219463 1582.4007947
1588.9301200 1591.4760313 1592.4462352 1599.6907498 1600.5075178
1606.1371368
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 1948
Rtb_to_modes> Number of blocs = 124
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: 9.9846E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9873E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9952E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9961E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0008E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 7.393
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 14.07
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 15.10
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 18.88
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 21.07
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 21.67
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 25.71
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 29.50
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 33.82
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 35.77
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 39.46
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 39.48
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 41.34
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 41.94
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 45.81
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 49.27
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 57.92
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 59.23
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 59.33
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 62.67
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 62.91
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 65.76
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 65.85
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 68.90
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 69.04
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 71.19
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 75.95
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 76.84
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 79.06
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 82.56
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 87.75
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 89.39
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 93.17
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 95.92
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 97.36
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 103.8
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 108.8
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 110.1
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 110.3
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 113.9
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 114.2
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 115.8
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 117.8
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 121.4
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 122.7
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 127.5
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 127.6
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 129.2
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 130.7
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 132.8
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 135.0
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 140.3
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 143.2
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 143.5
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 146.2
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 146.6
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 151.4
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 151.9
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 152.8
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 153.4
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 158.3
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 158.7
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 160.6
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 162.2
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 163.4
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 165.1
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 167.2
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 169.0
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 169.5
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 173.3
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 174.6
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 179.3
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 180.7
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 182.3
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 183.3
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 185.1
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 185.4
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 186.5
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 189.7
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 189.8
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 191.3
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 193.4
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 195.6
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 198.6
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 199.1
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 200.0
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 200.5
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 202.6
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 204.0
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 205.6
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 206.0
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 209.6
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 209.6
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 212.3
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 214.1
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 214.8
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 215.0
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 217.0
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 217.2
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 218.8
Rtb_to_modes> 106 vectors, with 744 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00002 0.99999 0.99998 0.99998
0.99997 0.99999 0.99999 0.99998 1.00002
0.99998 1.00000 0.99998 1.00001 1.00001
0.99998 0.99999 1.00001 0.99998 0.99999
1.00001 1.00000 1.00001 1.00002 1.00002
0.99998 1.00003 1.00000 0.99999 0.99997
1.00001 0.99999 1.00000 0.99998 0.99999
1.00000 0.99999 1.00000 1.00001 0.99996
0.99998 1.00002 1.00000 0.99999 1.00001
1.00001 1.00003 0.99997 0.99997 1.00004
0.99999 1.00000 1.00004 0.99999 1.00001
0.99997 0.99997 1.00000 1.00000 1.00000
0.99997 1.00002 0.99999 1.00001 0.99997
1.00001 0.99999 1.00002 0.99995 1.00001
1.00001 1.00000 1.00001 0.99998 1.00001
1.00002 0.99999 1.00002 1.00000 0.99999
0.99999 1.00001 1.00001 0.99996 1.00001
0.99997 1.00002 1.00001 1.00000 1.00003
1.00000 1.00000 1.00001 1.00005 0.99999
0.99997 0.99999 1.00000 0.99999 1.00001
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 35064 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00002 0.99999 0.99998 0.99998
0.99997 0.99999 0.99999 0.99998 1.00002
0.99998 1.00000 0.99998 1.00001 1.00001
0.99998 0.99999 1.00001 0.99998 0.99999
1.00001 1.00000 1.00001 1.00002 1.00002
0.99998 1.00003 1.00000 0.99999 0.99997
1.00001 0.99999 1.00000 0.99998 0.99999
1.00000 0.99999 1.00000 1.00001 0.99996
0.99998 1.00002 1.00000 0.99999 1.00001
1.00001 1.00003 0.99997 0.99997 1.00004
0.99999 1.00000 1.00004 0.99999 1.00001
0.99997 0.99997 1.00000 1.00000 1.00000
0.99997 1.00002 0.99999 1.00001 0.99997
1.00001 0.99999 1.00002 0.99995 1.00001
1.00001 1.00000 1.00001 0.99998 1.00001
1.00002 0.99999 1.00002 1.00000 0.99999
0.99999 1.00001 1.00001 0.99996 1.00001
0.99997 1.00002 1.00001 1.00000 1.00003
1.00000 1.00000 1.00001 1.00005 0.99999
0.99997 0.99999 1.00000 0.99999 1.00001
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> 2404021611502062653.eigenfacs
Openam> file on opening on unit 10:
2404021611502062653.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2404021611502062653.atom
Openam> file on opening on unit 11:
2404021611502062653.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 = 124
First residue number = 1
Last residue number = 62
Number of atoms found = 1948
Mean number per residue = 15.7
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9846E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9873E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9952E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9961E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0008E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 7.393
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 14.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 15.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 18.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 21.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 21.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 25.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 29.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 33.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 35.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 39.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 39.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 41.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 41.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 45.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 49.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 57.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 59.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 59.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 62.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 62.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 65.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 65.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 68.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 69.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 71.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 75.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 76.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 79.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 82.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 87.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 89.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 93.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 95.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 97.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 103.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 108.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 110.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 110.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 113.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 114.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 115.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 117.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 121.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 122.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 127.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 127.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 129.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 130.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 132.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 135.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 140.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 143.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 143.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 146.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 146.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 151.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 151.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 152.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 153.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 158.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 158.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 160.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 162.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 163.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 165.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 167.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 169.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 169.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 173.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 174.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 179.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 180.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 182.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 183.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 185.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 185.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 186.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 189.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 189.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 191.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 193.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 195.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 198.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 199.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 200.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 200.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 202.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 204.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 205.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 206.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 209.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 209.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 212.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 214.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 214.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 215.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 217.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 217.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 218.8
Bfactors> 106 vectors, 5844 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 : 7.393000
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> = 0.007 +/- 0.01
Bfactors> = 0.000 +/- 0.00
Bfactors> Shiftng-fct= -0.007
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 2404021611502062653 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=0
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=100
2404021611502062653.eigenfacs
2404021611502062653.atom
making animated gifs
11 models are in 2404021611502062653.7.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 2404021611502062653.7.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 2404021611502062653.7.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 2404021611502062653 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=0
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=100
2404021611502062653.eigenfacs
2404021611502062653.atom
making animated gifs
11 models are in 2404021611502062653.8.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 2404021611502062653.8.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 2404021611502062653.8.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 2404021611502062653 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=0
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=100
2404021611502062653.eigenfacs
2404021611502062653.atom
making animated gifs
11 models are in 2404021611502062653.9.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 2404021611502062653.9.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 2404021611502062653.9.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 2404021611502062653 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=0
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=100
2404021611502062653.eigenfacs
2404021611502062653.atom
making animated gifs
11 models are in 2404021611502062653.10.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 2404021611502062653.10.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 2404021611502062653.10.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 2404021611502062653 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=-20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=0
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=20
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=40
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=60
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=80
2404021611502062653.eigenfacs
2404021611502062653.atom
calculating perturbed structure for DQ=100
2404021611502062653.eigenfacs
2404021611502062653.atom
making animated gifs
11 models are in 2404021611502062653.11.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 2404021611502062653.11.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 2404021611502062653.11.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
2404021611502062653.10.pdb
2404021611502062653.11.pdb
2404021611502062653.7.pdb
2404021611502062653.8.pdb
2404021611502062653.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m7.813s
user 0m7.757s
sys 0m0.056s
../../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: 2404021611502062653.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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