*** HYDROLASE 05-JAN-05 1YGU ***
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 = 240221103939287022.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 240221103939287022.atom to be opened.
Openam> File opened: 240221103939287022.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 = 291
First residue number = 600
Last residue number = 2005
Number of atoms found = 2373
Mean number per residue = 8.2
Pdbmat> Coordinate statistics:
= -17.234852 +/- 14.532920 From: -50.544000 To: 23.704000
= 34.196340 +/- 10.763201 From: -19.905000 To: 56.533000
= 128.762784 +/- 10.724728 From: 56.912000 To: 152.376000
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 3.4841 % Filled.
Pdbmat> 882997 non-zero elements.
Pdbmat> 96546 atom-atom interactions.
Pdbmat> Number per atom= 81.37 +/- 23.62
Maximum number = 125
Minimum number = 12
Pdbmat> Matrix trace = 1.930920E+06
Pdbmat> Larger element = 509.493
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
291 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 = 240221103939287022.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 240221103939287022.atom to be opened.
Openam> file on opening on unit 11:
240221103939287022.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2373 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> 291 residues.
Blocpdb> 18 atoms in block 1
Block first atom: 1
Blocpdb> 8 atoms in block 2
Block first atom: 19
Blocpdb> 15 atoms in block 3
Block first atom: 27
Blocpdb> 16 atoms in block 4
Block first atom: 42
Blocpdb> 18 atoms in block 5
Block first atom: 58
Blocpdb> 13 atoms in block 6
Block first atom: 76
Blocpdb> 16 atoms in block 7
Block first atom: 89
Blocpdb> 17 atoms in block 8
Block first atom: 105
Blocpdb> 19 atoms in block 9
Block first atom: 122
Blocpdb> 20 atoms in block 10
Block first atom: 141
Blocpdb> 17 atoms in block 11
Block first atom: 161
Blocpdb> 13 atoms in block 12
Block first atom: 178
Blocpdb> 13 atoms in block 13
Block first atom: 191
Blocpdb> 18 atoms in block 14
Block first atom: 204
Blocpdb> 19 atoms in block 15
Block first atom: 222
Blocpdb> 14 atoms in block 16
Block first atom: 241
Blocpdb> 20 atoms in block 17
Block first atom: 255
Blocpdb> 14 atoms in block 18
Block first atom: 275
Blocpdb> 18 atoms in block 19
Block first atom: 289
Blocpdb> 18 atoms in block 20
Block first atom: 307
Blocpdb> 15 atoms in block 21
Block first atom: 325
Blocpdb> 18 atoms in block 22
Block first atom: 340
Blocpdb> 17 atoms in block 23
Block first atom: 358
Blocpdb> 14 atoms in block 24
Block first atom: 375
Blocpdb> 20 atoms in block 25
Block first atom: 389
Blocpdb> 18 atoms in block 26
Block first atom: 409
Blocpdb> 17 atoms in block 27
Block first atom: 427
Blocpdb> 17 atoms in block 28
Block first atom: 444
Blocpdb> 19 atoms in block 29
Block first atom: 461
Blocpdb> 19 atoms in block 30
Block first atom: 480
Blocpdb> 16 atoms in block 31
Block first atom: 499
Blocpdb> 15 atoms in block 32
Block first atom: 515
Blocpdb> 20 atoms in block 33
Block first atom: 530
Blocpdb> 20 atoms in block 34
Block first atom: 550
Blocpdb> 18 atoms in block 35
Block first atom: 570
Blocpdb> 17 atoms in block 36
Block first atom: 588
Blocpdb> 15 atoms in block 37
Block first atom: 605
Blocpdb> 16 atoms in block 38
Block first atom: 620
Blocpdb> 12 atoms in block 39
Block first atom: 636
Blocpdb> 9 atoms in block 40
Block first atom: 648
Blocpdb> 14 atoms in block 41
Block first atom: 657
Blocpdb> 20 atoms in block 42
Block first atom: 671
Blocpdb> 13 atoms in block 43
Block first atom: 691
Blocpdb> 18 atoms in block 44
Block first atom: 704
Blocpdb> 16 atoms in block 45
Block first atom: 722
Blocpdb> 15 atoms in block 46
Block first atom: 738
Blocpdb> 18 atoms in block 47
Block first atom: 753
Blocpdb> 18 atoms in block 48
Block first atom: 771
Blocpdb> 21 atoms in block 49
Block first atom: 789
Blocpdb> 13 atoms in block 50
Block first atom: 810
Blocpdb> 14 atoms in block 51
Block first atom: 823
Blocpdb> 11 atoms in block 52
Block first atom: 837
Blocpdb> 19 atoms in block 53
Block first atom: 848
Blocpdb> 16 atoms in block 54
Block first atom: 867
Blocpdb> 15 atoms in block 55
Block first atom: 883
Blocpdb> 19 atoms in block 56
Block first atom: 898
Blocpdb> 25 atoms in block 57
Block first atom: 917
Blocpdb> 22 atoms in block 58
Block first atom: 942
Blocpdb> 18 atoms in block 59
Block first atom: 964
Blocpdb> 14 atoms in block 60
Block first atom: 982
Blocpdb> 14 atoms in block 61
Block first atom: 996
Blocpdb> 15 atoms in block 62
Block first atom: 1010
Blocpdb> 14 atoms in block 63
Block first atom: 1025
Blocpdb> 17 atoms in block 64
Block first atom: 1039
Blocpdb> 18 atoms in block 65
Block first atom: 1056
Blocpdb> 12 atoms in block 66
Block first atom: 1074
Blocpdb> 19 atoms in block 67
Block first atom: 1086
Blocpdb> 15 atoms in block 68
Block first atom: 1105
Blocpdb> 14 atoms in block 69
Block first atom: 1120
Blocpdb> 26 atoms in block 70
Block first atom: 1134
Blocpdb> 13 atoms in block 71
Block first atom: 1160
Blocpdb> 18 atoms in block 72
Block first atom: 1173
Blocpdb> 11 atoms in block 73
Block first atom: 1191
Blocpdb> 16 atoms in block 74
Block first atom: 1202
Blocpdb> 15 atoms in block 75
Block first atom: 1218
Blocpdb> 15 atoms in block 76
Block first atom: 1233
Blocpdb> 14 atoms in block 77
Block first atom: 1248
Blocpdb> 17 atoms in block 78
Block first atom: 1262
Blocpdb> 17 atoms in block 79
Block first atom: 1279
Blocpdb> 19 atoms in block 80
Block first atom: 1296
Blocpdb> 17 atoms in block 81
Block first atom: 1315
Blocpdb> 15 atoms in block 82
Block first atom: 1332
Blocpdb> 20 atoms in block 83
Block first atom: 1347
Blocpdb> 17 atoms in block 84
Block first atom: 1367
Blocpdb> 17 atoms in block 85
Block first atom: 1384
Blocpdb> 16 atoms in block 86
Block first atom: 1401
Blocpdb> 15 atoms in block 87
Block first atom: 1417
Blocpdb> 18 atoms in block 88
Block first atom: 1432
Blocpdb> 18 atoms in block 89
Block first atom: 1450
Blocpdb> 12 atoms in block 90
Block first atom: 1468
Blocpdb> 15 atoms in block 91
Block first atom: 1480
Blocpdb> 16 atoms in block 92
Block first atom: 1495
Blocpdb> 17 atoms in block 93
Block first atom: 1511
Blocpdb> 17 atoms in block 94
Block first atom: 1528
Blocpdb> 18 atoms in block 95
Block first atom: 1545
Blocpdb> 20 atoms in block 96
Block first atom: 1563
Blocpdb> 15 atoms in block 97
Block first atom: 1583
Blocpdb> 14 atoms in block 98
Block first atom: 1598
Blocpdb> 14 atoms in block 99
Block first atom: 1612
Blocpdb> 17 atoms in block 100
Block first atom: 1626
Blocpdb> 17 atoms in block 101
Block first atom: 1643
Blocpdb> 16 atoms in block 102
Block first atom: 1660
Blocpdb> 17 atoms in block 103
Block first atom: 1676
Blocpdb> 19 atoms in block 104
Block first atom: 1693
Blocpdb> 22 atoms in block 105
Block first atom: 1712
Blocpdb> 15 atoms in block 106
Block first atom: 1734
Blocpdb> 16 atoms in block 107
Block first atom: 1749
Blocpdb> 14 atoms in block 108
Block first atom: 1765
Blocpdb> 22 atoms in block 109
Block first atom: 1779
Blocpdb> 10 atoms in block 110
Block first atom: 1801
Blocpdb> 15 atoms in block 111
Block first atom: 1811
Blocpdb> 14 atoms in block 112
Block first atom: 1826
Blocpdb> 16 atoms in block 113
Block first atom: 1840
Blocpdb> 11 atoms in block 114
Block first atom: 1856
Blocpdb> 11 atoms in block 115
Block first atom: 1867
Blocpdb> 15 atoms in block 116
Block first atom: 1878
Blocpdb> 11 atoms in block 117
Block first atom: 1893
Blocpdb> 19 atoms in block 118
Block first atom: 1904
Blocpdb> 12 atoms in block 119
Block first atom: 1923
Blocpdb> 16 atoms in block 120
Block first atom: 1935
Blocpdb> 5 atoms in block 121
Block first atom: 1951
Blocpdb> 17 atoms in block 122
Block first atom: 1956
Blocpdb> 12 atoms in block 123
Block first atom: 1973
Blocpdb> 14 atoms in block 124
Block first atom: 1985
Blocpdb> 17 atoms in block 125
Block first atom: 1999
Blocpdb> 16 atoms in block 126
Block first atom: 2016
Blocpdb> 15 atoms in block 127
Block first atom: 2032
Blocpdb> 16 atoms in block 128
Block first atom: 2047
Blocpdb> 19 atoms in block 129
Block first atom: 2063
Blocpdb> 16 atoms in block 130
Block first atom: 2082
Blocpdb> 19 atoms in block 131
Block first atom: 2098
Blocpdb> 20 atoms in block 132
Block first atom: 2117
Blocpdb> 17 atoms in block 133
Block first atom: 2137
Blocpdb> 8 atoms in block 134
Block first atom: 2154
Blocpdb> 16 atoms in block 135
Block first atom: 2162
Blocpdb> 16 atoms in block 136
Block first atom: 2178
Blocpdb> 14 atoms in block 137
Block first atom: 2194
Blocpdb> 20 atoms in block 138
Block first atom: 2208
Blocpdb> 16 atoms in block 139
Block first atom: 2228
Blocpdb> 19 atoms in block 140
Block first atom: 2244
Blocpdb> 13 atoms in block 141
Block first atom: 2263
Blocpdb> 16 atoms in block 142
Block first atom: 2276
Blocpdb> 20 atoms in block 143
Block first atom: 2292
Blocpdb> 20 atoms in block 144
Block first atom: 2312
Blocpdb> 14 atoms in block 145
Block first atom: 2332
Blocpdb> 7 atoms in block 146
Block first atom: 2346
Blocpdb> 14 atoms in block 147
Block first atom: 2353
Blocpdb> 7 atoms in block 148
Block first atom: 2366
Blocpdb> 148 blocks.
Blocpdb> At most, 26 atoms in each of them.
Blocpdb> At least, 5 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> 883145 matrix lines read.
Prepmat> Matrix order = 7119
Prepmat> Matrix trace = 1930920.0000
Prepmat> Last element read: 7119 7119 224.7733
Prepmat> 11027 lines saved.
Prepmat> 9416 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: 2373
RTB> Total mass = 2373.0000
RTB> Number of atoms found in matrix: 2373
RTB> Number of blocks = 148
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 202370.3690
RTB> 55740 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 = 888
Diagstd> Nb of non-zero elements: 55740
Diagstd> Projected matrix trace = 202370.3690
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 888 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 202370.3690
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 12 zero-eigenvalues, that is, below or equal to: 0.0000000
%Diagstd-Wn> Six expected. Parts of the structure interact too little ?
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 3.4108928 3.6716619 4.2587171
5.5834733 6.2453526 6.9984514 8.3836389 8.4483908
9.2572988 10.9469757 11.1492015 12.1774707 13.1088577
13.1610074 13.7908163 14.8317024 15.2117614 15.8074433
15.9264367 16.1504071 17.5850165 18.3470781 19.7606045
20.1598798 21.0189731 21.9386948 22.6971000 23.5850964
23.9260813 24.1434601 24.7354097 25.2608028 26.5918304
27.0549593 28.8374908 29.3276167 29.5226209 30.6236268
31.0637861 32.2398863 32.8596939 33.9827287 34.6726351
35.0757640 35.4563370 36.6039754 37.5632376 38.3251768
38.5685188 39.2064922 40.1223118 40.8222612 41.6429033
42.4558031 42.9228115 43.3874539 44.0773766 44.5915074
45.0615262 45.7478135 46.1604861 47.1171548 47.3950548
48.2294455 49.2378307 49.5019133 50.2549665 50.4809099
51.2983351 52.3616158 53.4746736 54.1188610 54.6834979
54.9961242 55.9336704 57.3049054 58.3413021 58.5622984
59.7755977 60.2740947 60.6032416 60.9463671 61.8893395
62.6427982 63.1908270 63.4083824 63.7487826 65.0974580
65.7648549 66.1983336 66.8527001 67.7116553 68.1534516
69.5064044
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034316 0.0034319 0.0034320 0.0034322 0.0034329
0.0034331 0.0034337 0.0034337 0.0034340 0.0034342
0.0034344 0.0034356 200.5530705 208.0782187 224.0962949
256.5945939 271.3774528 287.2739566 314.4210122 315.6329082
330.3980083 359.2877069 362.5911191 378.9429461 393.1675852
393.9488589 403.2647554 418.2065035 423.5308330 431.7437872
433.3657547 436.4022859 455.3723641 465.1346951 482.7201112
487.5725531 497.8528839 508.6284787 517.3452501 527.3684063
531.1669775 533.5744626 540.0759448 545.7815555 559.9759768
564.8312584 583.1415871 588.0762850 590.0281543 600.9295933
605.2328241 616.5836880 622.4823428 633.0301639 639.4236645
643.1301204 646.6096977 656.9909812 665.5440247 672.2601430
674.3909919 679.9457665 687.8413091 693.8151983 700.7543149
707.5608755 711.4417717 715.2821099 720.9466853 725.1391571
728.9508197 734.4808067 737.7860973 745.3921405 747.5870938
754.1390240 761.9820410 764.0227190 769.8121731 771.5407474
777.7623492 785.7815005 794.0893137 798.8580287 803.0145669
805.3067185 812.1419420 822.0366490 829.4368751 831.0063394
839.5706419 843.0641626 845.3629458 847.7527200 854.2858326
859.4702622 863.2216019 864.7062883 867.0242169 876.1476398
880.6274393 883.5249310 887.8809876 893.5667406 896.4771159
905.3316254
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2373
Rtb_to_modes> Number of blocs = 148
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: 9.9865E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9883E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9883E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9895E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9941E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 9.9951E-10
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 9.9984E-10
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 9.9984E-10
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 1.0009E-09
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 3.411
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 3.672
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 4.259
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 5.583
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 6.245
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 6.998
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 8.384
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 8.448
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 9.257
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 10.95
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 11.15
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 12.18
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 13.11
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 13.16
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 13.79
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 14.83
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 15.21
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 15.81
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 15.93
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 16.15
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 17.59
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 18.35
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 19.76
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 20.16
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 21.02
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 21.94
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 22.70
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 23.59
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 23.93
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 24.14
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 24.74
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 25.26
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 26.59
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 27.05
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 28.84
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 29.33
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 29.52
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 30.62
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 31.06
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 32.24
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 32.86
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 33.98
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 34.67
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 35.08
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 35.46
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 36.60
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 37.56
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 38.33
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 38.57
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 39.21
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 40.12
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 40.82
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 41.64
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 42.46
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 42.92
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 43.39
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 44.08
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 44.59
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 45.06
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 45.75
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 46.16
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 47.12
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 47.40
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 48.23
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 49.24
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 49.50
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 50.25
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 50.48
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 51.30
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 52.36
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 53.47
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 54.12
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 54.68
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 55.00
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 55.93
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 57.30
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 58.34
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 58.56
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 59.78
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 60.27
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 60.60
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 60.95
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 61.89
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 62.64
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 63.19
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 63.41
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 63.75
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 65.10
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 65.76
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 66.20
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 66.85
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 67.71
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 68.15
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 69.51
Rtb_to_modes> 106 vectors, with 888 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00002 1.00000 0.99998 1.00001
1.00002 0.99999 1.00001 1.00003 1.00001
0.99998 1.00001 0.99997 0.99998 0.99998
0.99998 0.99994 0.99998 1.00002 1.00000
0.99999 0.99996 1.00001 1.00001 0.99998
1.00002 1.00002 0.99999 1.00003 1.00002
1.00000 0.99999 0.99998 0.99999 1.00004
0.99998 1.00000 1.00001 0.99999 0.99999
1.00001 0.99999 0.99999 1.00001 0.99999
1.00003 1.00002 1.00002 1.00000 1.00000
0.99999 0.99998 1.00002 1.00001 0.99997
1.00000 0.99999 1.00000 0.99997 1.00000
1.00001 1.00000 1.00001 0.99999 1.00000
1.00002 0.99999 0.99999 1.00001 1.00003
0.99998 0.99999 0.99999 0.99999 1.00001
1.00001 0.99999 0.99999 1.00001 0.99997
1.00000 0.99999 1.00000 1.00001 1.00002
1.00002 1.00001 0.99999 0.99999 1.00001
1.00000 0.99999 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 1.00000 0.99997
1.00004 1.00001 0.99996 1.00001 0.99998
0.99998
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 42714 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00002 1.00000 0.99998 1.00001
1.00002 0.99999 1.00001 1.00003 1.00001
0.99998 1.00001 0.99997 0.99998 0.99998
0.99998 0.99994 0.99998 1.00002 1.00000
0.99999 0.99996 1.00001 1.00001 0.99998
1.00002 1.00002 0.99999 1.00003 1.00002
1.00000 0.99999 0.99998 0.99999 1.00004
0.99998 1.00000 1.00001 0.99999 0.99999
1.00001 0.99999 0.99999 1.00001 0.99999
1.00003 1.00002 1.00002 1.00000 1.00000
0.99999 0.99998 1.00002 1.00001 0.99997
1.00000 0.99999 1.00000 0.99997 1.00000
1.00001 1.00000 1.00001 0.99999 1.00000
1.00002 0.99999 0.99999 1.00001 1.00003
0.99998 0.99999 0.99999 0.99999 1.00001
1.00001 0.99999 0.99999 1.00001 0.99997
1.00000 0.99999 1.00000 1.00001 1.00002
1.00002 1.00001 0.99999 0.99999 1.00001
1.00000 0.99999 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 1.00000 0.99997
1.00004 1.00001 0.99996 1.00001 0.99998
0.99998
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> 240221103939287022.eigenfacs
Openam> file on opening on unit 10:
240221103939287022.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240221103939287022.atom
Openam> file on opening on unit 11:
240221103939287022.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 = 291
First residue number = 600
Last residue number = 2005
Number of atoms found = 2373
Mean number per residue = 8.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9865E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9883E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9883E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9895E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9941E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9951E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9984E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9984E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0009E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 3.411
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 3.672
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 4.259
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 5.583
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 6.245
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 6.998
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 8.384
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 8.448
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 9.257
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 10.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 11.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 12.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 13.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 13.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 13.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 14.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 15.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 15.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 15.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 16.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 17.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 18.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 19.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 20.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 21.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 21.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 22.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 23.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 23.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 24.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 24.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 25.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 26.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 27.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 28.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 29.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 29.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 30.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 31.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 32.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 32.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 33.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 34.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 35.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 35.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 36.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 37.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 38.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 38.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 39.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 40.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 40.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 41.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 42.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 42.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 43.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 44.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 44.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 45.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 45.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 46.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 47.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 47.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 48.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 49.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 49.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 50.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 50.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 51.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 52.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 53.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 54.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 54.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 55.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 55.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 57.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 58.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 58.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 59.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 60.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 60.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 60.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 61.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 62.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 63.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 63.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 63.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 65.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 65.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 66.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 66.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 67.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 68.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 69.51
Bfactors> 106 vectors, 7119 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 12 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 3.411000
Bfactors> 94 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= 0.413 for 291 C-alpha atoms.
Bfactors> = 0.023 +/- 0.03
Bfactors> = 76.835 +/- 9.15
Bfactors> Shiftng-fct= 76.812
Bfactors> Scaling-fct= 307.628
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240221103939287022 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=0
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=100
240221103939287022.eigenfacs
240221103939287022.atom
making animated gifs
11 models are in 240221103939287022.7.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 240221103939287022.7.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 240221103939287022.7.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 240221103939287022 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=0
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=100
240221103939287022.eigenfacs
240221103939287022.atom
making animated gifs
11 models are in 240221103939287022.8.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 240221103939287022.8.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 240221103939287022.8.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 240221103939287022 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=0
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=100
240221103939287022.eigenfacs
240221103939287022.atom
making animated gifs
11 models are in 240221103939287022.9.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 240221103939287022.9.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 240221103939287022.9.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 240221103939287022 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=0
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=100
240221103939287022.eigenfacs
240221103939287022.atom
making animated gifs
11 models are in 240221103939287022.10.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 240221103939287022.10.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 240221103939287022.10.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 240221103939287022 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=-20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=0
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=20
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=40
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=60
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=80
240221103939287022.eigenfacs
240221103939287022.atom
calculating perturbed structure for DQ=100
240221103939287022.eigenfacs
240221103939287022.atom
making animated gifs
11 models are in 240221103939287022.11.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 240221103939287022.11.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 240221103939287022.11.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
240221103939287022.10.pdb
240221103939287022.11.pdb
240221103939287022.7.pdb
240221103939287022.8.pdb
240221103939287022.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m12.023s
user 0m11.951s
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: 240221103939287022.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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