*** neuraminidasa ***
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 = 2403271648501003193.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 2403271648501003193.atom to be opened.
Openam> File opened: 2403271648501003193.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 = 384
First residue number = 82
Last residue number = 468
Number of atoms found = 2995
Mean number per residue = 7.8
Pdbmat> Coordinate statistics:
= 6.829511 +/- 10.928827 From: -19.922000 To: 33.404000
= -27.314098 +/- 10.903476 From: -51.189000 To: 1.122000
= -70.053775 +/- 11.384907 From: -95.544000 To: -39.553000
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 3.0487 % Filled.
Pdbmat> 1230733 non-zero elements.
Pdbmat> 134772 atom-atom interactions.
Pdbmat> Number per atom= 90.00 +/- 24.18
Maximum number = 145
Minimum number = 11
Pdbmat> Matrix trace = 2.695440E+06
Pdbmat> Larger element = 513.263
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
384 non-zero elements, NRBL set to 2
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 2403271648501003193.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 2
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 2403271648501003193.atom to be opened.
Openam> file on opening on unit 11:
2403271648501003193.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2995 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 2 residue(s) per block.
Blocpdb> 384 residues.
Blocpdb> 15 atoms in block 1
Block first atom: 1
Blocpdb> 22 atoms in block 2
Block first atom: 16
Blocpdb> 12 atoms in block 3
Block first atom: 38
Blocpdb> 13 atoms in block 4
Block first atom: 50
Blocpdb> 16 atoms in block 5
Block first atom: 63
Blocpdb> 13 atoms in block 6
Block first atom: 79
Blocpdb> 16 atoms in block 7
Block first atom: 92
Blocpdb> 18 atoms in block 8
Block first atom: 108
Blocpdb> 12 atoms in block 9
Block first atom: 126
Blocpdb> 14 atoms in block 10
Block first atom: 138
Blocpdb> 17 atoms in block 11
Block first atom: 152
Blocpdb> 12 atoms in block 12
Block first atom: 169
Blocpdb> 19 atoms in block 13
Block first atom: 181
Blocpdb> 12 atoms in block 14
Block first atom: 200
Blocpdb> 17 atoms in block 15
Block first atom: 212
Blocpdb> 13 atoms in block 16
Block first atom: 229
Blocpdb> 18 atoms in block 17
Block first atom: 242
Blocpdb> 15 atoms in block 18
Block first atom: 260
Blocpdb> 20 atoms in block 19
Block first atom: 275
Blocpdb> 18 atoms in block 20
Block first atom: 295
Blocpdb> 14 atoms in block 21
Block first atom: 313
Blocpdb> 12 atoms in block 22
Block first atom: 327
Blocpdb> 16 atoms in block 23
Block first atom: 339
Blocpdb> 15 atoms in block 24
Block first atom: 355
Blocpdb> 18 atoms in block 25
Block first atom: 370
Blocpdb> 22 atoms in block 26
Block first atom: 388
Blocpdb> 15 atoms in block 27
Block first atom: 410
Blocpdb> 13 atoms in block 28
Block first atom: 425
Blocpdb> 13 atoms in block 29
Block first atom: 438
Blocpdb> 16 atoms in block 30
Block first atom: 451
Blocpdb> 17 atoms in block 31
Block first atom: 467
Blocpdb> 16 atoms in block 32
Block first atom: 484
Blocpdb> 12 atoms in block 33
Block first atom: 500
Blocpdb> 14 atoms in block 34
Block first atom: 512
Blocpdb> 17 atoms in block 35
Block first atom: 526
Blocpdb> 17 atoms in block 36
Block first atom: 543
Blocpdb> 18 atoms in block 37
Block first atom: 560
Blocpdb> 18 atoms in block 38
Block first atom: 578
Blocpdb> 16 atoms in block 39
Block first atom: 596
Blocpdb> 12 atoms in block 40
Block first atom: 612
Blocpdb> 15 atoms in block 41
Block first atom: 624
Blocpdb> 11 atoms in block 42
Block first atom: 639
Blocpdb> 12 atoms in block 43
Block first atom: 650
Blocpdb> 13 atoms in block 44
Block first atom: 662
Blocpdb> 6 atoms in block 45
Block first atom: 675
Blocpdb> 14 atoms in block 46
Block first atom: 681
Blocpdb> 22 atoms in block 47
Block first atom: 695
Blocpdb> 15 atoms in block 48
Block first atom: 717
Blocpdb> 12 atoms in block 49
Block first atom: 732
Blocpdb> 20 atoms in block 50
Block first atom: 744
Blocpdb> 12 atoms in block 51
Block first atom: 764
Blocpdb> 11 atoms in block 52
Block first atom: 776
Blocpdb> 14 atoms in block 53
Block first atom: 787
Blocpdb> 11 atoms in block 54
Block first atom: 801
Blocpdb> 18 atoms in block 55
Block first atom: 812
Blocpdb> 15 atoms in block 56
Block first atom: 830
Blocpdb> 12 atoms in block 57
Block first atom: 845
Blocpdb> 15 atoms in block 58
Block first atom: 857
Blocpdb> 11 atoms in block 59
Block first atom: 872
Blocpdb> 13 atoms in block 60
Block first atom: 883
Blocpdb> 12 atoms in block 61
Block first atom: 896
Blocpdb> 12 atoms in block 62
Block first atom: 908
Blocpdb> 15 atoms in block 63
Block first atom: 920
Blocpdb> 21 atoms in block 64
Block first atom: 935
Blocpdb> 12 atoms in block 65
Block first atom: 956
Blocpdb> 16 atoms in block 66
Block first atom: 968
Blocpdb> 15 atoms in block 67
Block first atom: 984
Blocpdb> 15 atoms in block 68
Block first atom: 999
Blocpdb> 15 atoms in block 69
Block first atom: 1014
Blocpdb> 23 atoms in block 70
Block first atom: 1029
Blocpdb> 12 atoms in block 71
Block first atom: 1052
Blocpdb> 16 atoms in block 72
Block first atom: 1064
Blocpdb> 18 atoms in block 73
Block first atom: 1080
Blocpdb> 18 atoms in block 74
Block first atom: 1098
Blocpdb> 15 atoms in block 75
Block first atom: 1116
Blocpdb> 13 atoms in block 76
Block first atom: 1131
Blocpdb> 15 atoms in block 77
Block first atom: 1144
Blocpdb> 17 atoms in block 78
Block first atom: 1159
Blocpdb> 17 atoms in block 79
Block first atom: 1176
Blocpdb> 19 atoms in block 80
Block first atom: 1193
Blocpdb> 16 atoms in block 81
Block first atom: 1212
Blocpdb> 15 atoms in block 82
Block first atom: 1228
Blocpdb> 11 atoms in block 83
Block first atom: 1243
Blocpdb> 14 atoms in block 84
Block first atom: 1254
Blocpdb> 14 atoms in block 85
Block first atom: 1268
Blocpdb> 16 atoms in block 86
Block first atom: 1282
Blocpdb> 21 atoms in block 87
Block first atom: 1298
Blocpdb> 16 atoms in block 88
Block first atom: 1319
Blocpdb> 17 atoms in block 89
Block first atom: 1335
Blocpdb> 18 atoms in block 90
Block first atom: 1352
Blocpdb> 13 atoms in block 91
Block first atom: 1370
Blocpdb> 15 atoms in block 92
Block first atom: 1383
Blocpdb> 13 atoms in block 93
Block first atom: 1398
Blocpdb> 17 atoms in block 94
Block first atom: 1411
Blocpdb> 15 atoms in block 95
Block first atom: 1428
Blocpdb> 12 atoms in block 96
Block first atom: 1443
Blocpdb> 15 atoms in block 97
Block first atom: 1455
Blocpdb> 21 atoms in block 98
Block first atom: 1470
Blocpdb> 18 atoms in block 99
Block first atom: 1491
Blocpdb> 12 atoms in block 100
Block first atom: 1509
Blocpdb> 18 atoms in block 101
Block first atom: 1521
Blocpdb> 13 atoms in block 102
Block first atom: 1539
Blocpdb> 13 atoms in block 103
Block first atom: 1552
Blocpdb> 15 atoms in block 104
Block first atom: 1565
Blocpdb> 15 atoms in block 105
Block first atom: 1580
Blocpdb> 13 atoms in block 106
Block first atom: 1595
Blocpdb> 19 atoms in block 107
Block first atom: 1608
Blocpdb> 22 atoms in block 108
Block first atom: 1627
Blocpdb> 15 atoms in block 109
Block first atom: 1649
Blocpdb> 14 atoms in block 110
Block first atom: 1664
Blocpdb> 18 atoms in block 111
Block first atom: 1678
Blocpdb> 22 atoms in block 112
Block first atom: 1696
Blocpdb> 22 atoms in block 113
Block first atom: 1718
Blocpdb> 8 atoms in block 114
Block first atom: 1740
Blocpdb> 14 atoms in block 115
Block first atom: 1748
Blocpdb> 16 atoms in block 116
Block first atom: 1762
Blocpdb> 21 atoms in block 117
Block first atom: 1778
Blocpdb> 12 atoms in block 118
Block first atom: 1799
Blocpdb> 19 atoms in block 119
Block first atom: 1811
Blocpdb> 12 atoms in block 120
Block first atom: 1830
Blocpdb> 11 atoms in block 121
Block first atom: 1842
Blocpdb> 15 atoms in block 122
Block first atom: 1853
Blocpdb> 16 atoms in block 123
Block first atom: 1868
Blocpdb> 18 atoms in block 124
Block first atom: 1884
Blocpdb> 15 atoms in block 125
Block first atom: 1902
Blocpdb> 8 atoms in block 126
Block first atom: 1917
Blocpdb> 13 atoms in block 127
Block first atom: 1925
Blocpdb> 10 atoms in block 128
Block first atom: 1938
Blocpdb> 14 atoms in block 129
Block first atom: 1948
Blocpdb> 13 atoms in block 130
Block first atom: 1962
Blocpdb> 24 atoms in block 131
Block first atom: 1975
Blocpdb> 13 atoms in block 132
Block first atom: 1999
Blocpdb> 15 atoms in block 133
Block first atom: 2012
Blocpdb> 16 atoms in block 134
Block first atom: 2027
Blocpdb> 16 atoms in block 135
Block first atom: 2043
Blocpdb> 15 atoms in block 136
Block first atom: 2059
Blocpdb> 17 atoms in block 137
Block first atom: 2074
Blocpdb> 23 atoms in block 138
Block first atom: 2091
Blocpdb> 12 atoms in block 139
Block first atom: 2114
Blocpdb> 11 atoms in block 140
Block first atom: 2126
Blocpdb> 22 atoms in block 141
Block first atom: 2137
Blocpdb> 15 atoms in block 142
Block first atom: 2159
Blocpdb> 16 atoms in block 143
Block first atom: 2174
Blocpdb> 14 atoms in block 144
Block first atom: 2190
Blocpdb> 15 atoms in block 145
Block first atom: 2204
Blocpdb> 17 atoms in block 146
Block first atom: 2219
Blocpdb> 15 atoms in block 147
Block first atom: 2236
Blocpdb> 17 atoms in block 148
Block first atom: 2251
Blocpdb> 21 atoms in block 149
Block first atom: 2268
Blocpdb> 13 atoms in block 150
Block first atom: 2289
Blocpdb> 12 atoms in block 151
Block first atom: 2302
Blocpdb> 21 atoms in block 152
Block first atom: 2314
Blocpdb> 13 atoms in block 153
Block first atom: 2335
Blocpdb> 17 atoms in block 154
Block first atom: 2348
Blocpdb> 14 atoms in block 155
Block first atom: 2365
Blocpdb> 12 atoms in block 156
Block first atom: 2379
Blocpdb> 16 atoms in block 157
Block first atom: 2391
Blocpdb> 16 atoms in block 158
Block first atom: 2407
Blocpdb> 16 atoms in block 159
Block first atom: 2423
Blocpdb> 16 atoms in block 160
Block first atom: 2439
Blocpdb> 22 atoms in block 161
Block first atom: 2455
Blocpdb> 10 atoms in block 162
Block first atom: 2477
Blocpdb> 18 atoms in block 163
Block first atom: 2487
Blocpdb> 10 atoms in block 164
Block first atom: 2505
Blocpdb> 17 atoms in block 165
Block first atom: 2515
Blocpdb> 8 atoms in block 166
Block first atom: 2532
Blocpdb> 31 atoms in block 167
Block first atom: 2540
Blocpdb> 11 atoms in block 168
Block first atom: 2571
Blocpdb> 19 atoms in block 169
Block first atom: 2582
Blocpdb> 13 atoms in block 170
Block first atom: 2601
Blocpdb> 14 atoms in block 171
Block first atom: 2614
Blocpdb> 17 atoms in block 172
Block first atom: 2628
Blocpdb> 21 atoms in block 173
Block first atom: 2645
Blocpdb> 17 atoms in block 174
Block first atom: 2666
Blocpdb> 19 atoms in block 175
Block first atom: 2683
Blocpdb> 13 atoms in block 176
Block first atom: 2702
Blocpdb> 16 atoms in block 177
Block first atom: 2715
Blocpdb> 9 atoms in block 178
Block first atom: 2731
Blocpdb> 16 atoms in block 179
Block first atom: 2740
Blocpdb> 22 atoms in block 180
Block first atom: 2756
Blocpdb> 13 atoms in block 181
Block first atom: 2778
Blocpdb> 10 atoms in block 182
Block first atom: 2791
Blocpdb> 14 atoms in block 183
Block first atom: 2801
Blocpdb> 16 atoms in block 184
Block first atom: 2815
Blocpdb> 10 atoms in block 185
Block first atom: 2831
Blocpdb> 15 atoms in block 186
Block first atom: 2841
Blocpdb> 14 atoms in block 187
Block first atom: 2856
Blocpdb> 14 atoms in block 188
Block first atom: 2870
Blocpdb> 18 atoms in block 189
Block first atom: 2884
Blocpdb> 20 atoms in block 190
Block first atom: 2902
Blocpdb> 15 atoms in block 191
Block first atom: 2922
Blocpdb> 9 atoms in block 192
Block first atom: 2937
Blocpdb> 16 atoms in block 193
Block first atom: 2946
Blocpdb> 18 atoms in block 194
Block first atom: 2962
Blocpdb> 16 atoms in block 195
Block first atom: 2979
Blocpdb> 195 blocks.
Blocpdb> At most, 31 atoms in each of them.
Blocpdb> At least, 6 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> 1230928 matrix lines read.
Prepmat> Matrix order = 8985
Prepmat> Matrix trace = 2695440.0000
Prepmat> Last element read: 8985 8985 231.6523
Prepmat> 19111 lines saved.
Prepmat> 16778 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: 2995
RTB> Total mass = 2995.0000
RTB> Number of atoms found in matrix: 2995
RTB> Number of blocks = 195
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 302559.6627
RTB> 81027 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 = 1170
Diagstd> Nb of non-zero elements: 81027
Diagstd> Projected matrix trace = 302559.6627
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1170 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 302559.6627
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 5.1336083 6.7485899 8.5347037 10.6270616
10.8824731 12.2341760 13.6216635 14.6763730 15.4202577
16.1919034 17.1099546 18.5158196 19.1788766 19.7199812
20.3943108 20.8186241 21.9028821 22.8448974 24.0696304
25.1965649 25.5322707 26.9503808 28.6040655 29.4604034
30.1128415 30.7261239 31.6165984 32.2972131 32.9084038
33.5889462 34.3391465 35.7418308 36.0165798 36.5741347
37.2803271 38.2622069 38.3717474 38.6092451 39.6853847
40.3836069 41.3824123 42.0799416 42.4571904 42.7944498
43.5330180 44.2001600 44.4172750 46.3749854 47.4047086
47.7264085 48.3971466 49.4332893 50.3718627 50.6785141
52.0529425 52.2607457 52.8015002 53.3865144 53.7418353
54.5754311 55.3264222 55.4701426 56.4882539 56.9553115
58.2283795 58.7789295 58.8710768 59.7152512 60.2357824
61.4985817 62.0089201 62.6370943 63.8825978 64.6459441
64.8528859 65.3550177 65.6948966 66.9529112 67.1696613
67.8860190 68.4549367 68.5558546 69.3717355 70.1824343
70.8623083 71.5973714 71.8436470 72.3171753 72.8780233
73.3945128 73.9305841 74.7413114 75.0650449 75.6929189
76.4183598 77.3554524 77.6843117 78.0864524 78.2630238
78.7000392
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034304 0.0034311 0.0034314 0.0034323 0.0034334
0.0034342 246.0405255 282.0991633 317.2411413 353.9988732
358.2276313 379.8242093 400.7839801 416.0108437 426.4234661
436.9625658 449.1792743 467.2687640 475.5616916 482.2236748
490.3992501 495.4744824 508.2131673 519.0269228 532.7580142
545.0871555 548.7063678 563.7385492 580.7766694 589.4060979
595.8969321 601.9344071 610.5944493 617.1316288 622.9435441
629.3517871 636.3411794 649.2077233 651.6981897 656.7231264
663.0329891 671.7076407 672.6684656 674.7469581 684.0858032
690.0774455 698.5591444 704.4218923 707.5724354 710.3771832
716.4809842 721.9501335 723.7211020 739.4982883 747.6632268
750.1958499 755.4490144 763.4929567 770.7069681 773.0493455
783.4619745 785.0242655 789.0752314 793.4344692 796.0704938
802.2207070 807.7213706 808.7697917 816.1582137 819.5253579
828.6337772 832.5419319 833.1942610 839.1467403 842.7961794
851.5846613 855.1107466 859.4311326 867.9337262 873.1038867
874.5002414 877.8791782 880.1589243 888.5461983 889.9833044
894.7165092 898.4577659 899.1197856 904.4541589 909.7236688
914.1194038 918.8483065 920.4272451 923.4555746 927.0295387
930.3086870 933.6999790 938.8055255 940.8364936 944.7630655
949.2795746 955.0821877 957.1101928 959.5842840 960.6685919
963.3470117
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2995
Rtb_to_modes> Number of blocs = 195
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: 9.9793E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9833E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9853E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9903E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9965E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.134
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.749
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.535
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 10.63
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 10.88
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 12.23
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 13.62
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 14.68
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 15.42
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 16.19
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 17.11
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 18.52
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 19.18
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 19.72
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 20.39
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 20.82
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 21.90
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 22.84
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 24.07
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 25.20
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 25.53
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 26.95
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 28.60
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 29.46
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 30.11
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 30.73
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 31.62
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 32.30
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 32.91
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 33.59
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 34.34
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 35.74
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 36.02
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 36.57
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 37.28
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 38.26
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 38.37
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 38.61
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 39.69
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 40.38
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 41.38
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 42.08
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 42.46
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 42.79
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 43.53
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 44.20
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 44.42
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 46.37
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 47.40
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 47.73
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 48.40
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 49.43
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 50.37
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 50.68
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 52.05
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 52.26
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 52.80
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 53.39
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 53.74
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 54.58
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 55.33
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 55.47
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 56.49
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 56.96
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 58.23
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 58.78
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 58.87
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 59.72
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 60.24
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 61.50
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 62.01
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 62.64
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 63.88
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 64.65
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 64.85
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 65.36
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 65.69
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 66.95
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 67.17
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 67.89
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 68.45
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 68.56
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 69.37
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 70.18
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 70.86
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 71.60
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 71.84
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 72.32
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 72.88
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 73.39
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 73.93
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 74.74
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 75.07
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 75.69
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 76.42
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 77.36
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 77.68
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 78.09
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 78.26
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 78.70
Rtb_to_modes> 106 vectors, with 1170 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00000 1.00000 0.99999 0.99999
1.00000 1.00001 1.00001 0.99999 1.00000
0.99998 0.99999 0.99998 0.99998 1.00003
0.99999 1.00002 1.00000 1.00000 1.00001
1.00002 1.00000 1.00000 1.00000 0.99999
1.00000 0.99999 1.00000 0.99999 1.00001
0.99998 0.99999 0.99996 1.00002 0.99999
1.00000 1.00000 0.99999 0.99997 0.99998
1.00002 0.99998 1.00001 0.99999 1.00001
1.00001 1.00001 1.00003 0.99998 1.00001
0.99999 1.00001 1.00000 0.99999 0.99999
1.00000 1.00001 0.99998 1.00001 0.99996
1.00000 1.00001 0.99999 1.00001 0.99999
0.99999 0.99999 1.00000 0.99998 1.00003
1.00000 1.00000 1.00000 1.00003 1.00000
1.00002 1.00001 0.99999 1.00002 1.00002
1.00000 1.00001 0.99999 1.00001 0.99999
1.00001 0.99999 1.00001 1.00000 0.99999
1.00000 0.99999 0.99998 1.00001 1.00001
1.00000 1.00002 1.00001 1.00000 0.99998
1.00000 0.99999 0.99999 0.99998 0.99997
1.00004
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 53910 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00000 1.00000 0.99999 0.99999
1.00000 1.00001 1.00001 0.99999 1.00000
0.99998 0.99999 0.99998 0.99998 1.00003
0.99999 1.00002 1.00000 1.00000 1.00001
1.00002 1.00000 1.00000 1.00000 0.99999
1.00000 0.99999 1.00000 0.99999 1.00001
0.99998 0.99999 0.99996 1.00002 0.99999
1.00000 1.00000 0.99999 0.99997 0.99998
1.00002 0.99998 1.00001 0.99999 1.00001
1.00001 1.00001 1.00003 0.99998 1.00001
0.99999 1.00001 1.00000 0.99999 0.99999
1.00000 1.00001 0.99998 1.00001 0.99996
1.00000 1.00001 0.99999 1.00001 0.99999
0.99999 0.99999 1.00000 0.99998 1.00003
1.00000 1.00000 1.00000 1.00003 1.00000
1.00002 1.00001 0.99999 1.00002 1.00002
1.00000 1.00001 0.99999 1.00001 0.99999
1.00001 0.99999 1.00001 1.00000 0.99999
1.00000 0.99999 0.99998 1.00001 1.00001
1.00000 1.00002 1.00001 1.00000 0.99998
1.00000 0.99999 0.99999 0.99998 0.99997
1.00004
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> 2403271648501003193.eigenfacs
Openam> file on opening on unit 10:
2403271648501003193.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403271648501003193.atom
Openam> file on opening on unit 11:
2403271648501003193.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 = 384
First residue number = 82
Last residue number = 468
Number of atoms found = 2995
Mean number per residue = 7.8
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9793E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9833E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9853E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9903E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9965E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.134
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.749
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.535
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 10.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 10.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 12.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 13.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 14.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 15.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 16.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 17.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 18.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 19.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 19.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 20.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 20.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 21.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 22.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 24.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 25.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 25.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 26.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 28.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 29.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 30.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 30.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 31.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 32.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 32.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 33.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 34.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 35.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 36.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 36.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 37.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 38.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 38.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 38.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 39.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 40.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 41.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 42.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 42.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 42.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 43.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 44.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 44.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 46.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 47.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 47.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 48.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 49.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 50.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 50.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 52.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 52.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 52.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 53.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 53.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 54.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 55.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 55.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 56.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 56.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 58.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 58.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 58.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 59.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 60.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 61.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 62.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 62.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 63.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 64.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 64.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 65.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 65.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 66.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 67.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 67.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 68.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 68.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 69.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 70.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 70.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 71.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 71.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 72.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 72.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 73.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 73.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 74.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 75.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 75.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 76.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 77.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 77.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 78.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 78.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 78.70
Bfactors> 106 vectors, 8985 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 : 5.134000
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= 0.305 for 388 C-alpha atoms.
Bfactors> = 0.013 +/- 0.01
Bfactors> = 15.497 +/- 8.98
Bfactors> Shiftng-fct= 15.483
Bfactors> Scaling-fct= 722.947
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403271648501003193 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=0
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=100
2403271648501003193.eigenfacs
2403271648501003193.atom
making animated gifs
11 models are in 2403271648501003193.7.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 2403271648501003193.7.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 2403271648501003193.7.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 2403271648501003193 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=0
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=100
2403271648501003193.eigenfacs
2403271648501003193.atom
making animated gifs
11 models are in 2403271648501003193.8.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 2403271648501003193.8.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 2403271648501003193.8.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 2403271648501003193 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=0
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=100
2403271648501003193.eigenfacs
2403271648501003193.atom
making animated gifs
11 models are in 2403271648501003193.9.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 2403271648501003193.9.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 2403271648501003193.9.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 2403271648501003193 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=0
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=100
2403271648501003193.eigenfacs
2403271648501003193.atom
making animated gifs
11 models are in 2403271648501003193.10.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 2403271648501003193.10.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 2403271648501003193.10.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 2403271648501003193 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=-20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=0
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=20
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=40
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=60
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=80
2403271648501003193.eigenfacs
2403271648501003193.atom
calculating perturbed structure for DQ=100
2403271648501003193.eigenfacs
2403271648501003193.atom
making animated gifs
11 models are in 2403271648501003193.11.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 2403271648501003193.11.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 2403271648501003193.11.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
2403271648501003193.10.pdb
2403271648501003193.11.pdb
2403271648501003193.7.pdb
2403271648501003193.8.pdb
2403271648501003193.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m24.397s
user 0m24.357s
sys 0m0.040s
../../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: 2403271648501003193.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: Warning: no %%BoundingBox statement in the input or command line. Will use defaults
pstopnm: Writing ppmraw format
mv: cannot stat '1004903.mode2gif001.ppm': No such file or directory
cp: cannot stat '1004903.mode2gif.1006.ppm': 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: Warning: no %%BoundingBox statement in the input or command line. Will use defaults
pstopnm: Writing ppmraw format
mv: cannot stat '1005024.mode2gif001.ppm': No such file or directory
cp: cannot stat '1005024.mode2gif.1006.ppm': 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: Warning: no %%BoundingBox statement in the input or command line. Will use defaults
pstopnm: Writing ppmraw format
mv: cannot stat '1005182.mode2gif001.ppm': No such file or directory
cp: cannot stat '1005182.mode2gif.1006.ppm': 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
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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