*** Normal_modes_2htw_sinligando ***
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 = 240324100727397762.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 240324100727397762.atom to be opened.
Openam> File opened: 240324100727397762.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 = 12
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 = 240324100727397762.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 240324100727397762.atom to be opened.
Openam> file on opening on unit 11:
240324100727397762.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> 31 atoms in block 1
Block first atom: 1
Blocpdb> 6 atoms in block 2
Block first atom: 32
Blocpdb> 15 atoms in block 3
Block first atom: 38
Blocpdb> 22 atoms in block 4
Block first atom: 53
Blocpdb> 12 atoms in block 5
Block first atom: 75
Blocpdb> 13 atoms in block 6
Block first atom: 87
Blocpdb> 16 atoms in block 7
Block first atom: 100
Blocpdb> 13 atoms in block 8
Block first atom: 116
Blocpdb> 16 atoms in block 9
Block first atom: 129
Blocpdb> 18 atoms in block 10
Block first atom: 145
Blocpdb> 12 atoms in block 11
Block first atom: 163
Blocpdb> 14 atoms in block 12
Block first atom: 175
Blocpdb> 17 atoms in block 13
Block first atom: 189
Blocpdb> 12 atoms in block 14
Block first atom: 206
Blocpdb> 19 atoms in block 15
Block first atom: 218
Blocpdb> 12 atoms in block 16
Block first atom: 237
Blocpdb> 17 atoms in block 17
Block first atom: 249
Blocpdb> 13 atoms in block 18
Block first atom: 266
Blocpdb> 18 atoms in block 19
Block first atom: 279
Blocpdb> 15 atoms in block 20
Block first atom: 297
Blocpdb> 20 atoms in block 21
Block first atom: 312
Blocpdb> 18 atoms in block 22
Block first atom: 332
Blocpdb> 14 atoms in block 23
Block first atom: 350
Blocpdb> 12 atoms in block 24
Block first atom: 364
Blocpdb> 16 atoms in block 25
Block first atom: 376
Blocpdb> 15 atoms in block 26
Block first atom: 392
Blocpdb> 18 atoms in block 27
Block first atom: 407
Blocpdb> 22 atoms in block 28
Block first atom: 425
Blocpdb> 15 atoms in block 29
Block first atom: 447
Blocpdb> 13 atoms in block 30
Block first atom: 462
Blocpdb> 13 atoms in block 31
Block first atom: 475
Blocpdb> 16 atoms in block 32
Block first atom: 488
Blocpdb> 17 atoms in block 33
Block first atom: 504
Blocpdb> 16 atoms in block 34
Block first atom: 521
Blocpdb> 12 atoms in block 35
Block first atom: 537
Blocpdb> 14 atoms in block 36
Block first atom: 549
Blocpdb> 17 atoms in block 37
Block first atom: 563
Blocpdb> 17 atoms in block 38
Block first atom: 580
Blocpdb> 18 atoms in block 39
Block first atom: 597
Blocpdb> 18 atoms in block 40
Block first atom: 615
Blocpdb> 16 atoms in block 41
Block first atom: 633
Blocpdb> 12 atoms in block 42
Block first atom: 649
Blocpdb> 15 atoms in block 43
Block first atom: 661
Blocpdb> 11 atoms in block 44
Block first atom: 676
Blocpdb> 12 atoms in block 45
Block first atom: 687
Blocpdb> 13 atoms in block 46
Block first atom: 699
Blocpdb> 14 atoms in block 47
Block first atom: 712
Blocpdb> 22 atoms in block 48
Block first atom: 726
Blocpdb> 15 atoms in block 49
Block first atom: 748
Blocpdb> 12 atoms in block 50
Block first atom: 763
Blocpdb> 20 atoms in block 51
Block first atom: 775
Blocpdb> 12 atoms in block 52
Block first atom: 795
Blocpdb> 11 atoms in block 53
Block first atom: 807
Blocpdb> 14 atoms in block 54
Block first atom: 818
Blocpdb> 11 atoms in block 55
Block first atom: 832
Blocpdb> 18 atoms in block 56
Block first atom: 843
Blocpdb> 15 atoms in block 57
Block first atom: 861
Blocpdb> 12 atoms in block 58
Block first atom: 876
Blocpdb> 15 atoms in block 59
Block first atom: 888
Blocpdb> 11 atoms in block 60
Block first atom: 903
Blocpdb> 13 atoms in block 61
Block first atom: 914
Blocpdb> 12 atoms in block 62
Block first atom: 927
Blocpdb> 12 atoms in block 63
Block first atom: 939
Blocpdb> 15 atoms in block 64
Block first atom: 951
Blocpdb> 21 atoms in block 65
Block first atom: 966
Blocpdb> 12 atoms in block 66
Block first atom: 987
Blocpdb> 16 atoms in block 67
Block first atom: 999
Blocpdb> 15 atoms in block 68
Block first atom: 1015
Blocpdb> 15 atoms in block 69
Block first atom: 1030
Blocpdb> 15 atoms in block 70
Block first atom: 1045
Blocpdb> 23 atoms in block 71
Block first atom: 1060
Blocpdb> 12 atoms in block 72
Block first atom: 1083
Blocpdb> 16 atoms in block 73
Block first atom: 1095
Blocpdb> 18 atoms in block 74
Block first atom: 1111
Blocpdb> 18 atoms in block 75
Block first atom: 1129
Blocpdb> 15 atoms in block 76
Block first atom: 1147
Blocpdb> 13 atoms in block 77
Block first atom: 1162
Blocpdb> 15 atoms in block 78
Block first atom: 1175
Blocpdb> 17 atoms in block 79
Block first atom: 1190
Blocpdb> 17 atoms in block 80
Block first atom: 1207
Blocpdb> 19 atoms in block 81
Block first atom: 1224
Blocpdb> 16 atoms in block 82
Block first atom: 1243
Blocpdb> 15 atoms in block 83
Block first atom: 1259
Blocpdb> 11 atoms in block 84
Block first atom: 1274
Blocpdb> 14 atoms in block 85
Block first atom: 1285
Blocpdb> 14 atoms in block 86
Block first atom: 1299
Blocpdb> 16 atoms in block 87
Block first atom: 1313
Blocpdb> 21 atoms in block 88
Block first atom: 1329
Blocpdb> 16 atoms in block 89
Block first atom: 1350
Blocpdb> 17 atoms in block 90
Block first atom: 1366
Blocpdb> 18 atoms in block 91
Block first atom: 1383
Blocpdb> 13 atoms in block 92
Block first atom: 1401
Blocpdb> 15 atoms in block 93
Block first atom: 1414
Blocpdb> 13 atoms in block 94
Block first atom: 1429
Blocpdb> 17 atoms in block 95
Block first atom: 1442
Blocpdb> 15 atoms in block 96
Block first atom: 1459
Blocpdb> 12 atoms in block 97
Block first atom: 1474
Blocpdb> 15 atoms in block 98
Block first atom: 1486
Blocpdb> 21 atoms in block 99
Block first atom: 1501
Blocpdb> 18 atoms in block 100
Block first atom: 1522
Blocpdb> 12 atoms in block 101
Block first atom: 1540
Blocpdb> 18 atoms in block 102
Block first atom: 1552
Blocpdb> 13 atoms in block 103
Block first atom: 1570
Blocpdb> 13 atoms in block 104
Block first atom: 1583
Blocpdb> 15 atoms in block 105
Block first atom: 1596
Blocpdb> 15 atoms in block 106
Block first atom: 1611
Blocpdb> 13 atoms in block 107
Block first atom: 1626
Blocpdb> 19 atoms in block 108
Block first atom: 1639
Blocpdb> 22 atoms in block 109
Block first atom: 1658
Blocpdb> 15 atoms in block 110
Block first atom: 1680
Blocpdb> 14 atoms in block 111
Block first atom: 1695
Blocpdb> 18 atoms in block 112
Block first atom: 1709
Blocpdb> 22 atoms in block 113
Block first atom: 1727
Blocpdb> 22 atoms in block 114
Block first atom: 1749
Blocpdb> 8 atoms in block 115
Block first atom: 1771
Blocpdb> 14 atoms in block 116
Block first atom: 1779
Blocpdb> 16 atoms in block 117
Block first atom: 1793
Blocpdb> 21 atoms in block 118
Block first atom: 1809
Blocpdb> 12 atoms in block 119
Block first atom: 1830
Blocpdb> 19 atoms in block 120
Block first atom: 1842
Blocpdb> 12 atoms in block 121
Block first atom: 1861
Blocpdb> 11 atoms in block 122
Block first atom: 1873
Blocpdb> 15 atoms in block 123
Block first atom: 1884
Blocpdb> 16 atoms in block 124
Block first atom: 1899
Blocpdb> 18 atoms in block 125
Block first atom: 1915
Blocpdb> 15 atoms in block 126
Block first atom: 1933
Blocpdb> 8 atoms in block 127
Block first atom: 1948
Blocpdb> 13 atoms in block 128
Block first atom: 1956
Blocpdb> 10 atoms in block 129
Block first atom: 1969
Blocpdb> 14 atoms in block 130
Block first atom: 1979
Blocpdb> 13 atoms in block 131
Block first atom: 1993
Blocpdb> 24 atoms in block 132
Block first atom: 2006
Blocpdb> 13 atoms in block 133
Block first atom: 2030
Blocpdb> 15 atoms in block 134
Block first atom: 2043
Blocpdb> 16 atoms in block 135
Block first atom: 2058
Blocpdb> 16 atoms in block 136
Block first atom: 2074
Blocpdb> 15 atoms in block 137
Block first atom: 2090
Blocpdb> 17 atoms in block 138
Block first atom: 2105
Blocpdb> 23 atoms in block 139
Block first atom: 2122
Blocpdb> 12 atoms in block 140
Block first atom: 2145
Blocpdb> 11 atoms in block 141
Block first atom: 2157
Blocpdb> 22 atoms in block 142
Block first atom: 2168
Blocpdb> 15 atoms in block 143
Block first atom: 2190
Blocpdb> 16 atoms in block 144
Block first atom: 2205
Blocpdb> 14 atoms in block 145
Block first atom: 2221
Blocpdb> 15 atoms in block 146
Block first atom: 2235
Blocpdb> 17 atoms in block 147
Block first atom: 2250
Blocpdb> 15 atoms in block 148
Block first atom: 2267
Blocpdb> 17 atoms in block 149
Block first atom: 2282
Blocpdb> 21 atoms in block 150
Block first atom: 2299
Blocpdb> 13 atoms in block 151
Block first atom: 2320
Blocpdb> 12 atoms in block 152
Block first atom: 2333
Blocpdb> 21 atoms in block 153
Block first atom: 2345
Blocpdb> 13 atoms in block 154
Block first atom: 2366
Blocpdb> 17 atoms in block 155
Block first atom: 2379
Blocpdb> 14 atoms in block 156
Block first atom: 2396
Blocpdb> 12 atoms in block 157
Block first atom: 2410
Blocpdb> 16 atoms in block 158
Block first atom: 2422
Blocpdb> 16 atoms in block 159
Block first atom: 2438
Blocpdb> 16 atoms in block 160
Block first atom: 2454
Blocpdb> 16 atoms in block 161
Block first atom: 2470
Blocpdb> 22 atoms in block 162
Block first atom: 2486
Blocpdb> 10 atoms in block 163
Block first atom: 2508
Blocpdb> 18 atoms in block 164
Block first atom: 2518
Blocpdb> 10 atoms in block 165
Block first atom: 2536
Blocpdb> 17 atoms in block 166
Block first atom: 2546
Blocpdb> 15 atoms in block 167
Block first atom: 2563
Blocpdb> 15 atoms in block 168
Block first atom: 2578
Blocpdb> 14 atoms in block 169
Block first atom: 2593
Blocpdb> 14 atoms in block 170
Block first atom: 2607
Blocpdb> 13 atoms in block 171
Block first atom: 2621
Blocpdb> 25 atoms in block 172
Block first atom: 2634
Blocpdb> 16 atoms in block 173
Block first atom: 2659
Blocpdb> 16 atoms in block 174
Block first atom: 2675
Blocpdb> 15 atoms in block 175
Block first atom: 2691
Blocpdb> 16 atoms in block 176
Block first atom: 2706
Blocpdb> 18 atoms in block 177
Block first atom: 2722
Blocpdb> 16 atoms in block 178
Block first atom: 2740
Blocpdb> 22 atoms in block 179
Block first atom: 2756
Blocpdb> 13 atoms in block 180
Block first atom: 2778
Blocpdb> 10 atoms in block 181
Block first atom: 2791
Blocpdb> 14 atoms in block 182
Block first atom: 2801
Blocpdb> 16 atoms in block 183
Block first atom: 2815
Blocpdb> 10 atoms in block 184
Block first atom: 2831
Blocpdb> 15 atoms in block 185
Block first atom: 2841
Blocpdb> 14 atoms in block 186
Block first atom: 2856
Blocpdb> 14 atoms in block 187
Block first atom: 2870
Blocpdb> 18 atoms in block 188
Block first atom: 2884
Blocpdb> 20 atoms in block 189
Block first atom: 2902
Blocpdb> 15 atoms in block 190
Block first atom: 2922
Blocpdb> 9 atoms in block 191
Block first atom: 2937
Blocpdb> 16 atoms in block 192
Block first atom: 2946
Blocpdb> 18 atoms in block 193
Block first atom: 2962
Blocpdb> 16 atoms in block 194
Block first atom: 2979
Blocpdb> 194 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> 1230927 matrix lines read.
Prepmat> Matrix order = 8985
Prepmat> Matrix trace = 2695440.0000
Prepmat> Last element read: 8985 8985 231.6523
Prepmat> 18916 lines saved.
Prepmat> 16597 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 = 194
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 300931.0118
RTB> 80538 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 = 1164
Diagstd> Nb of non-zero elements: 80538
Diagstd> Projected matrix trace = 300931.0118
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1164 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 300931.0118
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 5.1682274 6.7104206 8.5383737 10.6797761
10.9201307 12.3367823 13.6572799 14.6529743 15.5117411
16.1468054 17.0766316 18.6588882 19.0946469 19.7910374
20.3697668 20.9795385 22.1588951 22.9408875 24.1636383
25.2589236 25.5038526 26.9912978 28.6326334 29.3879724
30.1704078 30.9828936 31.8831538 32.5337879 32.9644429
33.9018262 34.4643297 35.7168466 36.0200109 36.5265571
37.3176206 38.4173146 38.4563611 38.9135563 39.7971000
40.5053590 41.7286693 42.1825490 42.4495762 42.8331065
43.5821421 44.3509840 44.7268188 46.7092765 47.4810614
47.8863993 48.6483687 49.5119548 50.4855927 50.5636289
51.9592716 52.5193267 52.7925175 53.6281813 53.8964021
54.5473694 55.4350756 55.7480385 56.4620185 57.1488241
58.5599165 58.7335506 59.4621929 59.7653087 61.3125115
61.7664284 62.6594796 63.6044153 64.0888302 64.6847374
65.0448479 65.5982143 66.1731746 67.2745921 67.7043046
68.3422672 68.5544845 68.9898109 69.4117885 70.3508581
71.1266337 71.5620557 72.1065916 72.3234384 72.9332729
73.4328705 74.0724082 74.8943178 75.1204990 75.9011898
76.5405953 77.4085997 77.7117592 78.3392078 78.5369714
78.7805899
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034328 0.0034336 0.0034336 0.0034340 0.0034341
0.0034358 246.8687334 281.3002716 317.3093430 354.8757758
358.8468992 381.4136488 401.3076002 415.6790861 427.6865123
436.3536228 448.7416541 469.0705442 474.5162572 483.0916820
490.1040699 497.3856437 511.1746769 520.1162083 533.7973867
545.7612543 548.4009208 564.1663307 581.0666184 588.6810987
596.4662437 604.4442748 613.1629677 619.3877276 623.4737175
632.2761884 637.5000133 648.9807792 651.7292310 656.2958376
663.3645405 673.0677505 673.4097097 677.4008571 685.0479857
691.1169158 701.4755656 705.2801972 707.5089855 710.6979568
716.8851209 723.1808376 726.2385285 742.1588153 748.2650996
751.4522193 757.4071857 764.1002063 771.5765320 772.1726198
782.7567247 786.9639803 789.0081085 795.2282776 797.2144602
802.0144368 808.5141077 810.7931591 815.9686632 820.9163958
830.9894393 832.2204975 837.3668060 839.4983824 850.2954072
853.4371133 859.5846908 866.0419169 869.3335743 873.3658173
875.7935283 879.5110270 883.3570212 890.6781877 893.5182371
897.7180785 899.1108015 901.9609960 904.7152227 910.8145919
915.8227078 918.6216659 922.1100680 923.4955626 927.3808675
930.5517556 934.5951272 939.7659707 941.1839495 946.0619421
950.0384841 955.4102271 957.2792616 961.1360523 962.3484589
963.8398863
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 = 194
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: 9.9931E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9978E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9981E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0011E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.168
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.710
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.538
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 10.68
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 10.92
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 12.34
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 13.66
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 14.65
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 15.51
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 16.15
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 17.08
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 18.66
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 19.09
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 19.79
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 20.37
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 20.98
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 22.16
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 22.94
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 24.16
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 25.26
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 25.50
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 26.99
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 28.63
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 29.39
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 30.17
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 30.98
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 31.88
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 32.53
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 32.96
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 33.90
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 34.46
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 35.72
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 36.02
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 36.53
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 37.32
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 38.42
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 38.46
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 38.91
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 39.80
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 40.51
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 41.73
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 42.18
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 42.45
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 42.83
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 43.58
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 44.35
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 44.73
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 46.71
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 47.48
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 47.89
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 48.65
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 49.51
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 50.49
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 50.56
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 51.96
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 52.52
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 52.79
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 53.63
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 53.90
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 54.55
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 55.44
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 55.75
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 56.46
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 57.15
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 58.56
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 58.73
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 59.46
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 59.77
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 61.31
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 61.77
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 62.66
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 63.60
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 64.09
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 64.68
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 65.04
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 65.60
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 66.17
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 67.27
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 67.70
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 68.34
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 68.55
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 68.99
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 69.41
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 70.35
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 71.13
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 71.56
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 72.11
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 72.32
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 72.93
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 73.43
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 74.07
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 74.89
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 75.12
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 75.90
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 76.54
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 77.41
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 77.71
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 78.34
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 78.54
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 78.78
Rtb_to_modes> 106 vectors, with 1164 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 1.00000 0.99999
1.00000 1.00001 1.00001 1.00001 0.99999
1.00000 1.00001 1.00001 0.99997 0.99998
1.00000 1.00000 1.00003 1.00000 1.00002
1.00002 1.00000 1.00001 1.00000 1.00000
1.00000 1.00001 1.00000 1.00001 1.00001
0.99999 1.00000 1.00000 1.00002 1.00001
1.00000 0.99998 1.00000 1.00000 0.99998
0.99999 0.99999 0.99999 1.00002 1.00000
1.00001 1.00001 1.00000 1.00000 0.99998
1.00002 1.00003 0.99999 1.00000 0.99998
1.00001 1.00002 1.00002 1.00001 1.00004
1.00002 1.00000 1.00001 1.00001 1.00001
1.00001 1.00000 1.00000 0.99998 1.00002
1.00000 0.99999 1.00001 1.00001 0.99998
1.00000 1.00000 0.99999 0.99999 1.00002
0.99999 1.00002 0.99998 1.00000 1.00000
0.99999 1.00001 1.00000 1.00000 0.99998
1.00000 1.00001 0.99998 1.00001 0.99999
1.00000 0.99997 1.00001 1.00000 1.00000
0.99999 0.99999 1.00002 1.00001 1.00002
1.00001
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):
1.00000 1.00000 1.00000 1.00000 0.99999
1.00000 1.00001 1.00001 1.00001 0.99999
1.00000 1.00001 1.00001 0.99997 0.99998
1.00000 1.00000 1.00003 1.00000 1.00002
1.00002 1.00000 1.00001 1.00000 1.00000
1.00000 1.00001 1.00000 1.00001 1.00001
0.99999 1.00000 1.00000 1.00002 1.00001
1.00000 0.99998 1.00000 1.00000 0.99998
0.99999 0.99999 0.99999 1.00002 1.00000
1.00001 1.00001 1.00000 1.00000 0.99998
1.00002 1.00003 0.99999 1.00000 0.99998
1.00001 1.00002 1.00002 1.00001 1.00004
1.00002 1.00000 1.00001 1.00001 1.00001
1.00001 1.00000 1.00000 0.99998 1.00002
1.00000 0.99999 1.00001 1.00001 0.99998
1.00000 1.00000 0.99999 0.99999 1.00002
0.99999 1.00002 0.99998 1.00000 1.00000
0.99999 1.00001 1.00000 1.00000 0.99998
1.00000 1.00001 0.99998 1.00001 0.99999
1.00000 0.99997 1.00001 1.00000 1.00000
0.99999 0.99999 1.00002 1.00001 1.00002
1.00001
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3: 0.000-0.000
Vector 4:-0.000 0.000-0.000
Vector 5: 0.000-0.000 0.000 0.000
Vector 6:-0.000 0.000-0.000-0.000-0.000
Vector 7: 0.000 0.000-0.000-0.000-0.000-0.000
Vector 8: 0.000 0.000 0.000-0.000-0.000-0.000-0.000
Vector 9:-0.000-0.000 0.000-0.000-0.000 0.000-0.000-0.000
Vector 10: 0.000-0.000-0.000-0.000 0.000-0.000-0.000-0.000-0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 240324100727397762.eigenfacs
Openam> file on opening on unit 10:
240324100727397762.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240324100727397762.atom
Openam> file on opening on unit 11:
240324100727397762.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 = 12
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: 9.9931E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9978E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9981E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0011E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.168
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.710
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.538
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 10.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 10.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 12.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 13.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 14.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 15.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 16.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 17.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 18.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 19.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 19.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 20.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 20.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 22.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 22.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 24.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 25.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 25.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 26.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 28.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 29.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 30.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 30.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 31.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 32.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 32.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 33.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 34.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 35.72
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: 36.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 37.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 38.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 38.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 38.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 39.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 40.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 41.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 42.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 42.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 42.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 43.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 44.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 44.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 46.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 47.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 47.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 48.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 49.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 50.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 50.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 51.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 52.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 52.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 53.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 53.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 54.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 55.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 55.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 56.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 57.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 58.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 58.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 59.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 59.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 61.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 61.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 62.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 63.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 64.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 64.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 65.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 65.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 66.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 67.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 67.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 68.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 68.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 68.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 69.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 70.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 71.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 71.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 72.11
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: 72.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 73.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 74.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 74.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 75.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 75.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 76.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 77.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 77.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 78.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 78.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 78.78
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 : 5.168000
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= 0.308 for 388 C-alpha atoms.
Bfactors> = 0.013 +/- 0.01
Bfactors> = 15.497 +/- 8.98
Bfactors> Shiftng-fct= 15.483
Bfactors> Scaling-fct= 738.913
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240324100727397762 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=0
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=100
240324100727397762.eigenfacs
240324100727397762.atom
making animated gifs
11 models are in 240324100727397762.7.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 240324100727397762.7.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 240324100727397762.7.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 240324100727397762 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=0
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=100
240324100727397762.eigenfacs
240324100727397762.atom
making animated gifs
11 models are in 240324100727397762.8.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 240324100727397762.8.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 240324100727397762.8.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 240324100727397762 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=0
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=100
240324100727397762.eigenfacs
240324100727397762.atom
making animated gifs
11 models are in 240324100727397762.9.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 240324100727397762.9.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 240324100727397762.9.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 240324100727397762 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=0
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=100
240324100727397762.eigenfacs
240324100727397762.atom
making animated gifs
11 models are in 240324100727397762.10.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 240324100727397762.10.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 240324100727397762.10.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 240324100727397762 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=-20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=0
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=20
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=40
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=60
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=80
240324100727397762.eigenfacs
240324100727397762.atom
calculating perturbed structure for DQ=100
240324100727397762.eigenfacs
240324100727397762.atom
making animated gifs
11 models are in 240324100727397762.11.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 240324100727397762.11.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 240324100727397762.11.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
240324100727397762.10.pdb
240324100727397762.11.pdb
240324100727397762.7.pdb
240324100727397762.8.pdb
240324100727397762.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m23.894s
user 0m23.846s
sys 0m0.048s
../../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: 240324100727397762.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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