*** TRANSFERASE 27-AUG-14 4UXX ***
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 = 240124020217199678.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 240124020217199678.atom to be opened.
Openam> File opened: 240124020217199678.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 = 336
First residue number = 7
Last residue number = 120
Number of atoms found = 2584
Mean number per residue = 7.7
Pdbmat> Coordinate statistics:
= 46.551447 +/- 10.130594 From: 21.244000 To: 73.597000
= -24.291537 +/- 9.384058 From: -47.163000 To: -2.688000
= 22.182263 +/- 14.346414 From: -10.691000 To: 51.906000
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 3.1021 % Filled.
Pdbmat> 932211 non-zero elements.
Pdbmat> 101868 atom-atom interactions.
Pdbmat> Number per atom= 78.85 +/- 22.87
Maximum number = 126
Minimum number = 12
Pdbmat> Matrix trace = 2.037360E+06
Pdbmat> Larger element = 496.541
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
336 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 = 240124020217199678.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 240124020217199678.atom to be opened.
Openam> file on opening on unit 11:
240124020217199678.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2584 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> 336 residues.
Blocpdb> 18 atoms in block 1
Block first atom: 1
Blocpdb> 19 atoms in block 2
Block first atom: 19
Blocpdb> 17 atoms in block 3
Block first atom: 38
Blocpdb> 10 atoms in block 4
Block first atom: 55
Blocpdb> 16 atoms in block 5
Block first atom: 65
Blocpdb> 20 atoms in block 6
Block first atom: 81
Blocpdb> 13 atoms in block 7
Block first atom: 101
Blocpdb> 19 atoms in block 8
Block first atom: 114
Blocpdb> 10 atoms in block 9
Block first atom: 133
Blocpdb> 22 atoms in block 10
Block first atom: 143
Blocpdb> 17 atoms in block 11
Block first atom: 165
Blocpdb> 10 atoms in block 12
Block first atom: 182
Blocpdb> 22 atoms in block 13
Block first atom: 192
Blocpdb> 18 atoms in block 14
Block first atom: 214
Blocpdb> 11 atoms in block 15
Block first atom: 232
Blocpdb> 12 atoms in block 16
Block first atom: 243
Blocpdb> 16 atoms in block 17
Block first atom: 255
Blocpdb> 12 atoms in block 18
Block first atom: 271
Blocpdb> 15 atoms in block 19
Block first atom: 283
Blocpdb> 11 atoms in block 20
Block first atom: 298
Blocpdb> 22 atoms in block 21
Block first atom: 309
Blocpdb> 15 atoms in block 22
Block first atom: 331
Blocpdb> 13 atoms in block 23
Block first atom: 346
Blocpdb> 13 atoms in block 24
Block first atom: 359
Blocpdb> 18 atoms in block 25
Block first atom: 372
Blocpdb> 16 atoms in block 26
Block first atom: 390
Blocpdb> 14 atoms in block 27
Block first atom: 406
Blocpdb> 13 atoms in block 28
Block first atom: 420
Blocpdb> 16 atoms in block 29
Block first atom: 433
Blocpdb> 15 atoms in block 30
Block first atom: 449
Blocpdb> 15 atoms in block 31
Block first atom: 464
Blocpdb> 17 atoms in block 32
Block first atom: 479
Blocpdb> 16 atoms in block 33
Block first atom: 496
Blocpdb> 11 atoms in block 34
Block first atom: 512
Blocpdb> 17 atoms in block 35
Block first atom: 523
Blocpdb> 12 atoms in block 36
Block first atom: 540
Blocpdb> 15 atoms in block 37
Block first atom: 552
Blocpdb> 19 atoms in block 38
Block first atom: 567
Blocpdb> 10 atoms in block 39
Block first atom: 586
Blocpdb> 21 atoms in block 40
Block first atom: 596
Blocpdb> 19 atoms in block 41
Block first atom: 617
Blocpdb> 14 atoms in block 42
Block first atom: 636
Blocpdb> 15 atoms in block 43
Block first atom: 650
Blocpdb> 14 atoms in block 44
Block first atom: 665
Blocpdb> 16 atoms in block 45
Block first atom: 679
Blocpdb> 10 atoms in block 46
Block first atom: 695
Blocpdb> 10 atoms in block 47
Block first atom: 705
Blocpdb> 15 atoms in block 48
Block first atom: 715
Blocpdb> 13 atoms in block 49
Block first atom: 730
Blocpdb> 16 atoms in block 50
Block first atom: 743
Blocpdb> 13 atoms in block 51
Block first atom: 759
Blocpdb> 15 atoms in block 52
Block first atom: 772
Blocpdb> 21 atoms in block 53
Block first atom: 787
Blocpdb> 14 atoms in block 54
Block first atom: 808
Blocpdb> 16 atoms in block 55
Block first atom: 822
Blocpdb> 20 atoms in block 56
Block first atom: 838
Blocpdb> 21 atoms in block 57
Block first atom: 858
%Blocpdb-Wn> 1 atoms in block 58 i.e., less than what is required for a rigid body.
%Blocpdb-Wn> Last atom in this block is the 879th, in residue A 121
%Blocpdb-Wn> It is merged with the previous one.
Blocpdb> 22 atoms in block 57
Blocpdb> 15 atoms in block 58
Block first atom: 880
Blocpdb> 18 atoms in block 59
Block first atom: 895
Blocpdb> 16 atoms in block 60
Block first atom: 913
Blocpdb> 14 atoms in block 61
Block first atom: 929
Blocpdb> 9 atoms in block 62
Block first atom: 943
Blocpdb> 18 atoms in block 63
Block first atom: 952
Blocpdb> 23 atoms in block 64
Block first atom: 970
Blocpdb> 12 atoms in block 65
Block first atom: 993
Blocpdb> 16 atoms in block 66
Block first atom: 1005
Blocpdb> 19 atoms in block 67
Block first atom: 1021
Blocpdb> 16 atoms in block 68
Block first atom: 1040
Blocpdb> 14 atoms in block 69
Block first atom: 1056
Blocpdb> 16 atoms in block 70
Block first atom: 1070
Blocpdb> 20 atoms in block 71
Block first atom: 1086
Blocpdb> 13 atoms in block 72
Block first atom: 1106
Blocpdb> 12 atoms in block 73
Block first atom: 1119
Blocpdb> 15 atoms in block 74
Block first atom: 1131
Blocpdb> 13 atoms in block 75
Block first atom: 1146
Blocpdb> 14 atoms in block 76
Block first atom: 1159
Blocpdb> 13 atoms in block 77
Block first atom: 1173
Blocpdb> 20 atoms in block 78
Block first atom: 1186
Blocpdb> 16 atoms in block 79
Block first atom: 1206
Blocpdb> 15 atoms in block 80
Block first atom: 1222
Blocpdb> 11 atoms in block 81
Block first atom: 1237
Blocpdb> 18 atoms in block 82
Block first atom: 1248
Blocpdb> 15 atoms in block 83
Block first atom: 1266
Blocpdb> 16 atoms in block 84
Block first atom: 1281
Blocpdb> 12 atoms in block 85
Block first atom: 1297
Blocpdb> 15 atoms in block 86
Block first atom: 1309
Blocpdb> 15 atoms in block 87
Block first atom: 1324
Blocpdb> 16 atoms in block 88
Block first atom: 1339
Blocpdb> 16 atoms in block 89
Block first atom: 1355
Blocpdb> 16 atoms in block 90
Block first atom: 1371
Blocpdb> 14 atoms in block 91
Block first atom: 1387
Blocpdb> 13 atoms in block 92
Block first atom: 1401
Blocpdb> 14 atoms in block 93
Block first atom: 1414
Blocpdb> 14 atoms in block 94
Block first atom: 1428
Blocpdb> 19 atoms in block 95
Block first atom: 1442
Blocpdb> 12 atoms in block 96
Block first atom: 1461
Blocpdb> 15 atoms in block 97
Block first atom: 1473
Blocpdb> 22 atoms in block 98
Block first atom: 1488
Blocpdb> 17 atoms in block 99
Block first atom: 1510
Blocpdb> 10 atoms in block 100
Block first atom: 1527
Blocpdb> 16 atoms in block 101
Block first atom: 1537
Blocpdb> 17 atoms in block 102
Block first atom: 1553
Blocpdb> 12 atoms in block 103
Block first atom: 1570
Blocpdb> 11 atoms in block 104
Block first atom: 1582
Blocpdb> 12 atoms in block 105
Block first atom: 1593
Blocpdb> 16 atoms in block 106
Block first atom: 1605
Blocpdb> 13 atoms in block 107
Block first atom: 1621
Blocpdb> 16 atoms in block 108
Block first atom: 1634
Blocpdb> 12 atoms in block 109
Block first atom: 1650
Blocpdb> 15 atoms in block 110
Block first atom: 1662
Blocpdb> 20 atoms in block 111
Block first atom: 1677
Blocpdb> 16 atoms in block 112
Block first atom: 1697
Blocpdb> 22 atoms in block 113
Block first atom: 1713
Blocpdb> 16 atoms in block 114
Block first atom: 1735
Blocpdb> 16 atoms in block 115
Block first atom: 1751
Blocpdb> 18 atoms in block 116
Block first atom: 1767
Blocpdb> 23 atoms in block 117
Block first atom: 1785
Blocpdb> 12 atoms in block 118
Block first atom: 1808
Blocpdb> 16 atoms in block 119
Block first atom: 1820
Blocpdb> 19 atoms in block 120
Block first atom: 1836
Blocpdb> 16 atoms in block 121
Block first atom: 1855
Blocpdb> 14 atoms in block 122
Block first atom: 1871
Blocpdb> 16 atoms in block 123
Block first atom: 1885
Blocpdb> 20 atoms in block 124
Block first atom: 1901
Blocpdb> 13 atoms in block 125
Block first atom: 1921
Blocpdb> 12 atoms in block 126
Block first atom: 1934
Blocpdb> 15 atoms in block 127
Block first atom: 1946
Blocpdb> 13 atoms in block 128
Block first atom: 1961
Blocpdb> 14 atoms in block 129
Block first atom: 1974
Blocpdb> 13 atoms in block 130
Block first atom: 1988
Blocpdb> 20 atoms in block 131
Block first atom: 2001
Blocpdb> 16 atoms in block 132
Block first atom: 2021
Blocpdb> 15 atoms in block 133
Block first atom: 2037
Blocpdb> 11 atoms in block 134
Block first atom: 2052
Blocpdb> 18 atoms in block 135
Block first atom: 2063
Blocpdb> 15 atoms in block 136
Block first atom: 2081
Blocpdb> 16 atoms in block 137
Block first atom: 2096
Blocpdb> 12 atoms in block 138
Block first atom: 2112
Blocpdb> 15 atoms in block 139
Block first atom: 2124
Blocpdb> 15 atoms in block 140
Block first atom: 2139
Blocpdb> 24 atoms in block 141
Block first atom: 2154
Blocpdb> 16 atoms in block 142
Block first atom: 2178
Blocpdb> 16 atoms in block 143
Block first atom: 2194
Blocpdb> 14 atoms in block 144
Block first atom: 2210
Blocpdb> 13 atoms in block 145
Block first atom: 2224
Blocpdb> 14 atoms in block 146
Block first atom: 2237
Blocpdb> 14 atoms in block 147
Block first atom: 2251
Blocpdb> 19 atoms in block 148
Block first atom: 2265
Blocpdb> 12 atoms in block 149
Block first atom: 2284
Blocpdb> 15 atoms in block 150
Block first atom: 2296
Blocpdb> 22 atoms in block 151
Block first atom: 2311
Blocpdb> 17 atoms in block 152
Block first atom: 2333
Blocpdb> 10 atoms in block 153
Block first atom: 2350
Blocpdb> 16 atoms in block 154
Block first atom: 2360
Blocpdb> 17 atoms in block 155
Block first atom: 2376
Blocpdb> 12 atoms in block 156
Block first atom: 2393
Blocpdb> 11 atoms in block 157
Block first atom: 2405
Blocpdb> 12 atoms in block 158
Block first atom: 2416
Blocpdb> 16 atoms in block 159
Block first atom: 2428
Blocpdb> 13 atoms in block 160
Block first atom: 2444
Blocpdb> 16 atoms in block 161
Block first atom: 2457
Blocpdb> 12 atoms in block 162
Block first atom: 2473
Blocpdb> 15 atoms in block 163
Block first atom: 2485
Blocpdb> 20 atoms in block 164
Block first atom: 2500
Blocpdb> 16 atoms in block 165
Block first atom: 2520
Blocpdb> 22 atoms in block 166
Block first atom: 2536
Blocpdb> 16 atoms in block 167
Block first atom: 2558
Blocpdb> 11 atoms in block 168
Block first atom: 2573
Blocpdb> 168 blocks.
Blocpdb> At most, 24 atoms in each of them.
Blocpdb> At least, 9 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> 932379 matrix lines read.
Prepmat> Matrix order = 7752
Prepmat> Matrix trace = 2037360.0000
Prepmat> Last element read: 7752 7752 102.7497
Prepmat> 14197 lines saved.
Prepmat> 12348 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: 2584
RTB> Total mass = 2584.0000
RTB> Number of atoms found in matrix: 2584
RTB> Number of blocks = 168
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 228054.9465
RTB> 64008 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 = 1008
Diagstd> Nb of non-zero elements: 64008
Diagstd> Projected matrix trace = 228054.9465
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1008 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 228054.9465
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 1.6206351 2.2129348 2.5228995 2.8408984
3.8253680 4.1203233 5.5886876 6.9340580 7.3918770
7.4569190 8.0761507 8.3309548 8.6037855 9.1715795
9.4678276 10.3196479 10.5269322 10.9625728 11.5567458
11.8773975 12.1325692 12.6772688 13.4390781 14.5539725
14.9137579 15.6663477 15.7463373 16.5361345 16.9347193
17.5422575 18.2782910 18.5077485 19.1811469 19.5941441
19.9776406 20.6570432 20.9005035 21.2721330 21.6318809
22.4508779 22.7600976 23.1850018 24.1785348 25.3120548
25.8934961 26.1177908 27.0205479 27.3003665 28.0906724
28.8780935 29.3501948 30.1650581 30.4782767 31.3333767
31.5624383 32.1891783 32.9445380 33.9624584 34.5385797
34.8062952 35.5117425 36.2325914 36.3072413 37.2902806
37.6503894 38.2159740 38.7212617 39.8215823 40.4209125
40.6500963 41.4161005 42.1733328 43.0219672 43.8691264
44.5826062 45.0818523 45.8650522 46.2973155 47.5026139
47.7052016 47.9409428 48.6066320 48.7272790 49.2295358
49.6830101 50.7765418 51.5315203 52.1298199 52.9418246
53.6838442 54.0463046 54.3955189 55.0938976 55.7897808
56.0115905 56.2828086 57.3488276 58.0790459 58.1232322
58.3070664
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034310 0.0034338 0.0034341 0.0034343 0.0034348
0.0034352 138.2413297 161.5398194 172.4825871 183.0303573
212.3889363 220.4250397 256.7143793 285.9492857 295.2382663
296.5343398 308.6011117 313.4315209 318.5224640 328.8647670
334.1338322 348.8411587 352.3272164 359.5435697 369.1586590
374.2449305 378.2436701 386.6411992 398.0888550 414.2724517
419.3617582 429.8126183 430.9084941 441.5829321 446.8731708
454.8183952 464.2619316 467.1669119 475.5898370 480.6826303
485.3637951 493.5479576 496.4478734 500.8420686 505.0593576
514.5314722 518.0627189 522.8761669 533.9619000 546.3349464
552.5742285 554.9623231 564.4719367 567.3871802 575.5411068
583.5519698 588.3026091 596.4133597 599.5017899 607.8534424
610.0712426 616.0986050 623.2854528 632.8413375 638.1863594
640.6549408 647.1147093 653.6495676 654.3225774 663.1214952
666.3156541 671.3016998 675.7250673 685.2586660 690.3961120
692.3505948 698.8434245 705.2031468 712.2630462 719.2415582
725.0667786 729.1152068 735.4213379 738.8787650 748.4349060
750.0291591 751.8800568 757.0822170 758.0212151 761.9178543
765.4189858 773.7966407 779.5280691 784.0403115 790.1230524
795.6408706 798.3223397 800.8973236 806.0222473 811.0966504
812.7074352 814.6726954 822.3516196 827.5705299 827.8852763
829.1934749
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2584
Rtb_to_modes> Number of blocs = 168
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: 9.9826E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9988E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 1.621
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 2.213
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 2.523
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 2.841
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 3.825
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 4.120
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 5.589
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 6.934
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 7.392
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 7.457
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 8.076
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 8.331
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 8.604
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 9.172
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 9.468
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 10.32
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 10.53
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 10.96
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 11.56
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 11.88
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 12.13
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 12.68
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 13.44
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 14.55
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 14.91
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 15.67
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 15.75
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 16.54
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 16.93
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 17.54
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 18.28
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 18.51
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 19.18
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 19.59
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 19.98
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 20.66
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 20.90
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 21.27
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 21.63
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 22.45
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 22.76
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 23.19
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 24.18
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 25.31
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 25.89
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 26.12
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 27.02
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 27.30
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 28.09
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 28.88
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 29.35
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 30.17
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 30.48
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 31.33
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 31.56
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 32.19
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 32.94
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 33.96
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 34.54
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 34.81
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 35.51
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 36.23
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 36.31
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 37.29
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 37.65
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 38.22
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 38.72
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 39.82
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 40.42
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 40.65
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 41.42
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 42.17
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 43.02
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 43.87
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 44.58
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 45.08
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 45.87
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 46.30
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 47.50
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 47.71
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 47.94
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 48.61
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 48.73
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 49.23
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 49.68
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 50.78
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 51.53
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 52.13
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 52.94
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 53.68
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 54.05
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 54.40
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 55.09
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 55.79
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 56.01
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 56.28
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 57.35
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 58.08
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 58.12
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 58.31
Rtb_to_modes> 106 vectors, with 1008 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
0.99999 1.00003 0.99998 0.99999 1.00000
1.00002 1.00001 0.99999 1.00001 1.00000
0.99999 0.99995 0.99997 0.99997 0.99999
1.00002 1.00000 0.99997 0.99997 1.00002
1.00000 0.99998 1.00001 0.99997 0.99998
1.00002 1.00000 0.99999 0.99999 0.99999
0.99998 1.00000 0.99999 0.99999 0.99999
1.00003 0.99998 0.99997 1.00000 1.00000
0.99997 0.99999 1.00000 1.00000 0.99999
1.00001 1.00000 0.99998 0.99997 0.99999
0.99996 1.00003 1.00001 1.00000 0.99999
0.99998 1.00001 0.99999 0.99997 0.99997
1.00000 1.00000 0.99999 1.00001 0.99998
1.00000 1.00001 1.00000 0.99998 1.00000
1.00001 0.99997 0.99998 1.00000 1.00001
0.99998 0.99998 1.00004 0.99999 0.99998
1.00000 0.99999 1.00000 1.00001 0.99999
0.99999 1.00002 0.99999 1.00001 0.99999
1.00000 0.99999 1.00000 0.99999 0.99998
0.99999 1.00000 1.00001 0.99998 0.99999
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 46512 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00000 1.00000 1.00000 1.00000
0.99999 1.00003 0.99998 0.99999 1.00000
1.00002 1.00001 0.99999 1.00001 1.00000
0.99999 0.99995 0.99997 0.99997 0.99999
1.00002 1.00000 0.99997 0.99997 1.00002
1.00000 0.99998 1.00001 0.99997 0.99998
1.00002 1.00000 0.99999 0.99999 0.99999
0.99998 1.00000 0.99999 0.99999 0.99999
1.00003 0.99998 0.99997 1.00000 1.00000
0.99997 0.99999 1.00000 1.00000 0.99999
1.00001 1.00000 0.99998 0.99997 0.99999
0.99996 1.00003 1.00001 1.00000 0.99999
0.99998 1.00001 0.99999 0.99997 0.99997
1.00000 1.00000 0.99999 1.00001 0.99998
1.00000 1.00001 1.00000 0.99998 1.00000
1.00001 0.99997 0.99998 1.00000 1.00001
0.99998 0.99998 1.00004 0.99999 0.99998
1.00000 0.99999 1.00000 1.00001 0.99999
0.99999 1.00002 0.99999 1.00001 0.99999
1.00000 0.99999 1.00000 0.99999 0.99998
0.99999 1.00000 1.00001 0.99998 0.99999
0.99999
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> 240124020217199678.eigenfacs
Openam> file on opening on unit 10:
240124020217199678.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240124020217199678.atom
Openam> file on opening on unit 11:
240124020217199678.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 = 336
First residue number = 7
Last residue number = 120
Number of atoms found = 2584
Mean number per residue = 7.7
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9826E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9988E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 1.621
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 2.213
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 2.523
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 2.841
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 3.825
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 4.120
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 5.589
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 6.934
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 7.392
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 7.457
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 8.076
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 8.331
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 8.604
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 9.172
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 9.468
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 10.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 10.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 10.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 11.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 11.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 12.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 12.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 13.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 14.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 14.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 15.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 15.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 16.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 16.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 17.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 18.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 18.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 19.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 19.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 19.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 20.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 20.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 21.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 21.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 22.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 22.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 23.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 24.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 25.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 25.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 26.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 27.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 27.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 28.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 28.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 29.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 30.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 30.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 31.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 31.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 32.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 32.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 33.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 34.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 34.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 35.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 36.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 36.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 37.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 37.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 38.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 38.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 39.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 40.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 40.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 41.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 42.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 43.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 43.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 44.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 45.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 45.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 46.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 47.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 47.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 47.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 48.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 48.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 49.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 49.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 50.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 51.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 52.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 52.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 53.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 54.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 54.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 55.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 55.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 56.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 56.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 57.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 58.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 58.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 58.31
Bfactors> 106 vectors, 7752 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 : 1.621000
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= 0.541 for 336 C-alpha atoms.
Bfactors> = 0.031 +/- 0.05
Bfactors> = 83.369 +/- 26.56
Bfactors> Shiftng-fct= 83.338
Bfactors> Scaling-fct= 502.851
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240124020217199678 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=0
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=100
240124020217199678.eigenfacs
240124020217199678.atom
making animated gifs
11 models are in 240124020217199678.7.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 240124020217199678.7.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 240124020217199678.7.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 240124020217199678 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=0
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=100
240124020217199678.eigenfacs
240124020217199678.atom
making animated gifs
11 models are in 240124020217199678.8.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 240124020217199678.8.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 240124020217199678.8.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 240124020217199678 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=0
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=100
240124020217199678.eigenfacs
240124020217199678.atom
making animated gifs
11 models are in 240124020217199678.9.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 240124020217199678.9.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 240124020217199678.9.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 240124020217199678 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=0
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=100
240124020217199678.eigenfacs
240124020217199678.atom
making animated gifs
11 models are in 240124020217199678.10.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 240124020217199678.10.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 240124020217199678.10.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 240124020217199678 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=-20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=0
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=20
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=40
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=60
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=80
240124020217199678.eigenfacs
240124020217199678.atom
calculating perturbed structure for DQ=100
240124020217199678.eigenfacs
240124020217199678.atom
making animated gifs
11 models are in 240124020217199678.11.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 240124020217199678.11.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 240124020217199678.11.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
240124020217199678.10.pdb
240124020217199678.11.pdb
240124020217199678.7.pdb
240124020217199678.8.pdb
240124020217199678.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m16.101s
user 0m16.043s
sys 0m0.036s
../../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: 240124020217199678.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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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