*** CysB ***
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 = 240125143252356257.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 240125143252356257.atom to be opened.
Openam> File opened: 240125143252356257.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 = 2592
First residue number = 1
Last residue number = 324
Number of atoms found = 20324
Mean number per residue = 7.8
Pdbmat> Coordinate statistics:
= 23.364145 +/- 28.741391 From: -35.261000 To: 96.299000
= -40.027634 +/- 22.307419 From: -100.217000 To: 17.990000
= -0.500703 +/- 31.656644 From: -84.101000 To: 83.017000
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 -2.6284 % Filled.
Pdbmat> 7587115 non-zero elements.
Pdbmat> 829594 atom-atom interactions.
Pdbmat> Number per atom= 81.64 +/- 20.23
Maximum number = 126
Minimum number = 10
Pdbmat> Matrix trace = 1.659188E+07
Pdbmat> Larger element = 499.521
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
2592 non-zero elements, NRBL set to 13
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 = 240125143252356257.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 13
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 240125143252356257.atom to be opened.
Openam> file on opening on unit 11:
240125143252356257.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 20324 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 13 residue(s) per block.
Blocpdb> 2592 residues.
Blocpdb> 112 atoms in block 1
Block first atom: 1
Blocpdb> 94 atoms in block 2
Block first atom: 113
Blocpdb> 103 atoms in block 3
Block first atom: 207
Blocpdb> 104 atoms in block 4
Block first atom: 310
Blocpdb> 95 atoms in block 5
Block first atom: 414
Blocpdb> 105 atoms in block 6
Block first atom: 509
Blocpdb> 99 atoms in block 7
Block first atom: 614
Blocpdb> 96 atoms in block 8
Block first atom: 713
Blocpdb> 103 atoms in block 9
Block first atom: 809
Blocpdb> 109 atoms in block 10
Block first atom: 912
Blocpdb> 89 atoms in block 11
Block first atom: 1021
Blocpdb> 104 atoms in block 12
Block first atom: 1110
Blocpdb> 113 atoms in block 13
Block first atom: 1214
Blocpdb> 95 atoms in block 14
Block first atom: 1327
Blocpdb> 110 atoms in block 15
Block first atom: 1422
Blocpdb> 105 atoms in block 16
Block first atom: 1532
Blocpdb> 99 atoms in block 17
Block first atom: 1637
Blocpdb> 101 atoms in block 18
Block first atom: 1736
Blocpdb> 85 atoms in block 19
Block first atom: 1837
Blocpdb> 98 atoms in block 20
Block first atom: 1922
Blocpdb> 93 atoms in block 21
Block first atom: 2020
Blocpdb> 122 atoms in block 22
Block first atom: 2113
Blocpdb> 113 atoms in block 23
Block first atom: 2235
Blocpdb> 97 atoms in block 24
Block first atom: 2348
Blocpdb> 101 atoms in block 25
Block first atom: 2445
Blocpdb> 112 atoms in block 26
Block first atom: 2546
Blocpdb> 94 atoms in block 27
Block first atom: 2658
Blocpdb> 103 atoms in block 28
Block first atom: 2752
Blocpdb> 104 atoms in block 29
Block first atom: 2855
Blocpdb> 95 atoms in block 30
Block first atom: 2959
Blocpdb> 105 atoms in block 31
Block first atom: 3054
Blocpdb> 99 atoms in block 32
Block first atom: 3159
Blocpdb> 96 atoms in block 33
Block first atom: 3258
Blocpdb> 103 atoms in block 34
Block first atom: 3354
Blocpdb> 109 atoms in block 35
Block first atom: 3457
Blocpdb> 89 atoms in block 36
Block first atom: 3566
Blocpdb> 104 atoms in block 37
Block first atom: 3655
Blocpdb> 113 atoms in block 38
Block first atom: 3759
Blocpdb> 95 atoms in block 39
Block first atom: 3872
Blocpdb> 101 atoms in block 40
Block first atom: 3967
Blocpdb> 105 atoms in block 41
Block first atom: 4068
Blocpdb> 99 atoms in block 42
Block first atom: 4173
Blocpdb> 101 atoms in block 43
Block first atom: 4272
Blocpdb> 85 atoms in block 44
Block first atom: 4373
Blocpdb> 98 atoms in block 45
Block first atom: 4458
Blocpdb> 93 atoms in block 46
Block first atom: 4556
Blocpdb> 122 atoms in block 47
Block first atom: 4649
Blocpdb> 113 atoms in block 48
Block first atom: 4771
Blocpdb> 97 atoms in block 49
Block first atom: 4884
Blocpdb> 101 atoms in block 50
Block first atom: 4981
Blocpdb> 112 atoms in block 51
Block first atom: 5082
Blocpdb> 94 atoms in block 52
Block first atom: 5194
Blocpdb> 103 atoms in block 53
Block first atom: 5288
Blocpdb> 104 atoms in block 54
Block first atom: 5391
Blocpdb> 95 atoms in block 55
Block first atom: 5495
Blocpdb> 105 atoms in block 56
Block first atom: 5590
Blocpdb> 99 atoms in block 57
Block first atom: 5695
Blocpdb> 96 atoms in block 58
Block first atom: 5794
Blocpdb> 103 atoms in block 59
Block first atom: 5890
Blocpdb> 109 atoms in block 60
Block first atom: 5993
Blocpdb> 89 atoms in block 61
Block first atom: 6102
Blocpdb> 104 atoms in block 62
Block first atom: 6191
Blocpdb> 113 atoms in block 63
Block first atom: 6295
Blocpdb> 95 atoms in block 64
Block first atom: 6408
Blocpdb> 101 atoms in block 65
Block first atom: 6503
Blocpdb> 105 atoms in block 66
Block first atom: 6604
Blocpdb> 99 atoms in block 67
Block first atom: 6709
Blocpdb> 101 atoms in block 68
Block first atom: 6808
Blocpdb> 85 atoms in block 69
Block first atom: 6909
Blocpdb> 98 atoms in block 70
Block first atom: 6994
Blocpdb> 93 atoms in block 71
Block first atom: 7092
Blocpdb> 122 atoms in block 72
Block first atom: 7185
Blocpdb> 113 atoms in block 73
Block first atom: 7307
Blocpdb> 97 atoms in block 74
Block first atom: 7420
Blocpdb> 101 atoms in block 75
Block first atom: 7517
Blocpdb> 112 atoms in block 76
Block first atom: 7618
Blocpdb> 94 atoms in block 77
Block first atom: 7730
Blocpdb> 103 atoms in block 78
Block first atom: 7824
Blocpdb> 104 atoms in block 79
Block first atom: 7927
Blocpdb> 95 atoms in block 80
Block first atom: 8031
Blocpdb> 105 atoms in block 81
Block first atom: 8126
Blocpdb> 99 atoms in block 82
Block first atom: 8231
Blocpdb> 96 atoms in block 83
Block first atom: 8330
Blocpdb> 103 atoms in block 84
Block first atom: 8426
Blocpdb> 109 atoms in block 85
Block first atom: 8529
Blocpdb> 89 atoms in block 86
Block first atom: 8638
Blocpdb> 104 atoms in block 87
Block first atom: 8727
Blocpdb> 113 atoms in block 88
Block first atom: 8831
Blocpdb> 95 atoms in block 89
Block first atom: 8944
Blocpdb> 110 atoms in block 90
Block first atom: 9039
Blocpdb> 105 atoms in block 91
Block first atom: 9149
Blocpdb> 99 atoms in block 92
Block first atom: 9254
Blocpdb> 101 atoms in block 93
Block first atom: 9353
Blocpdb> 85 atoms in block 94
Block first atom: 9454
Blocpdb> 98 atoms in block 95
Block first atom: 9539
Blocpdb> 93 atoms in block 96
Block first atom: 9637
Blocpdb> 122 atoms in block 97
Block first atom: 9730
Blocpdb> 113 atoms in block 98
Block first atom: 9852
Blocpdb> 97 atoms in block 99
Block first atom: 9965
Blocpdb> 101 atoms in block 100
Block first atom: 10062
Blocpdb> 112 atoms in block 101
Block first atom: 10163
Blocpdb> 94 atoms in block 102
Block first atom: 10275
Blocpdb> 103 atoms in block 103
Block first atom: 10369
Blocpdb> 104 atoms in block 104
Block first atom: 10472
Blocpdb> 95 atoms in block 105
Block first atom: 10576
Blocpdb> 105 atoms in block 106
Block first atom: 10671
Blocpdb> 99 atoms in block 107
Block first atom: 10776
Blocpdb> 96 atoms in block 108
Block first atom: 10875
Blocpdb> 103 atoms in block 109
Block first atom: 10971
Blocpdb> 109 atoms in block 110
Block first atom: 11074
Blocpdb> 89 atoms in block 111
Block first atom: 11183
Blocpdb> 104 atoms in block 112
Block first atom: 11272
Blocpdb> 113 atoms in block 113
Block first atom: 11376
Blocpdb> 95 atoms in block 114
Block first atom: 11489
Blocpdb> 110 atoms in block 115
Block first atom: 11584
Blocpdb> 105 atoms in block 116
Block first atom: 11694
Blocpdb> 99 atoms in block 117
Block first atom: 11799
Blocpdb> 101 atoms in block 118
Block first atom: 11898
Blocpdb> 85 atoms in block 119
Block first atom: 11999
Blocpdb> 98 atoms in block 120
Block first atom: 12084
Blocpdb> 93 atoms in block 121
Block first atom: 12182
Blocpdb> 122 atoms in block 122
Block first atom: 12275
Blocpdb> 113 atoms in block 123
Block first atom: 12397
Blocpdb> 97 atoms in block 124
Block first atom: 12510
Blocpdb> 101 atoms in block 125
Block first atom: 12607
Blocpdb> 112 atoms in block 126
Block first atom: 12708
Blocpdb> 94 atoms in block 127
Block first atom: 12820
Blocpdb> 103 atoms in block 128
Block first atom: 12914
Blocpdb> 104 atoms in block 129
Block first atom: 13017
Blocpdb> 95 atoms in block 130
Block first atom: 13121
Blocpdb> 105 atoms in block 131
Block first atom: 13216
Blocpdb> 99 atoms in block 132
Block first atom: 13321
Blocpdb> 96 atoms in block 133
Block first atom: 13420
Blocpdb> 103 atoms in block 134
Block first atom: 13516
Blocpdb> 109 atoms in block 135
Block first atom: 13619
Blocpdb> 89 atoms in block 136
Block first atom: 13728
Blocpdb> 104 atoms in block 137
Block first atom: 13817
Blocpdb> 113 atoms in block 138
Block first atom: 13921
Blocpdb> 95 atoms in block 139
Block first atom: 14034
Blocpdb> 101 atoms in block 140
Block first atom: 14129
Blocpdb> 105 atoms in block 141
Block first atom: 14230
Blocpdb> 99 atoms in block 142
Block first atom: 14335
Blocpdb> 101 atoms in block 143
Block first atom: 14434
Blocpdb> 85 atoms in block 144
Block first atom: 14535
Blocpdb> 98 atoms in block 145
Block first atom: 14620
Blocpdb> 93 atoms in block 146
Block first atom: 14718
Blocpdb> 122 atoms in block 147
Block first atom: 14811
Blocpdb> 113 atoms in block 148
Block first atom: 14933
Blocpdb> 97 atoms in block 149
Block first atom: 15046
Blocpdb> 101 atoms in block 150
Block first atom: 15143
Blocpdb> 112 atoms in block 151
Block first atom: 15244
Blocpdb> 94 atoms in block 152
Block first atom: 15356
Blocpdb> 103 atoms in block 153
Block first atom: 15450
Blocpdb> 104 atoms in block 154
Block first atom: 15553
Blocpdb> 95 atoms in block 155
Block first atom: 15657
Blocpdb> 105 atoms in block 156
Block first atom: 15752
Blocpdb> 99 atoms in block 157
Block first atom: 15857
Blocpdb> 96 atoms in block 158
Block first atom: 15956
Blocpdb> 103 atoms in block 159
Block first atom: 16052
Blocpdb> 109 atoms in block 160
Block first atom: 16155
Blocpdb> 89 atoms in block 161
Block first atom: 16264
Blocpdb> 104 atoms in block 162
Block first atom: 16353
Blocpdb> 113 atoms in block 163
Block first atom: 16457
Blocpdb> 95 atoms in block 164
Block first atom: 16570
Blocpdb> 101 atoms in block 165
Block first atom: 16665
Blocpdb> 105 atoms in block 166
Block first atom: 16766
Blocpdb> 99 atoms in block 167
Block first atom: 16871
Blocpdb> 101 atoms in block 168
Block first atom: 16970
Blocpdb> 85 atoms in block 169
Block first atom: 17071
Blocpdb> 98 atoms in block 170
Block first atom: 17156
Blocpdb> 93 atoms in block 171
Block first atom: 17254
Blocpdb> 122 atoms in block 172
Block first atom: 17347
Blocpdb> 113 atoms in block 173
Block first atom: 17469
Blocpdb> 97 atoms in block 174
Block first atom: 17582
Blocpdb> 101 atoms in block 175
Block first atom: 17679
Blocpdb> 112 atoms in block 176
Block first atom: 17780
Blocpdb> 94 atoms in block 177
Block first atom: 17892
Blocpdb> 103 atoms in block 178
Block first atom: 17986
Blocpdb> 104 atoms in block 179
Block first atom: 18089
Blocpdb> 95 atoms in block 180
Block first atom: 18193
Blocpdb> 105 atoms in block 181
Block first atom: 18288
Blocpdb> 99 atoms in block 182
Block first atom: 18393
Blocpdb> 96 atoms in block 183
Block first atom: 18492
Blocpdb> 103 atoms in block 184
Block first atom: 18588
Blocpdb> 109 atoms in block 185
Block first atom: 18691
Blocpdb> 89 atoms in block 186
Block first atom: 18800
Blocpdb> 104 atoms in block 187
Block first atom: 18889
Blocpdb> 113 atoms in block 188
Block first atom: 18993
Blocpdb> 95 atoms in block 189
Block first atom: 19106
Blocpdb> 110 atoms in block 190
Block first atom: 19201
Blocpdb> 105 atoms in block 191
Block first atom: 19311
Blocpdb> 99 atoms in block 192
Block first atom: 19416
Blocpdb> 101 atoms in block 193
Block first atom: 19515
Blocpdb> 85 atoms in block 194
Block first atom: 19616
Blocpdb> 98 atoms in block 195
Block first atom: 19701
Blocpdb> 93 atoms in block 196
Block first atom: 19799
Blocpdb> 122 atoms in block 197
Block first atom: 19892
Blocpdb> 113 atoms in block 198
Block first atom: 20014
Blocpdb> 97 atoms in block 199
Block first atom: 20127
Blocpdb> 101 atoms in block 200
Block first atom: 20223
Blocpdb> 200 blocks.
Blocpdb> At most, 122 atoms in each of them.
Blocpdb> At least, 85 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> 7587315 matrix lines read.
Prepmat> Matrix order = 60972
Prepmat> Matrix trace = 16591880.0001
Prepmat> Last element read: 60972 60972 255.2141
Prepmat> 20101 lines saved.
Prepmat> 18635 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: 20324
RTB> Total mass = 20324.0000
RTB> Number of atoms found in matrix: 20324
RTB> Number of blocks = 200
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 174161.0945
RTB> 49740 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 = 1200
Diagstd> Nb of non-zero elements: 49740
Diagstd> Projected matrix trace = 174161.0945
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1200 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 174161.0945
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 0.1160147 0.2062634 0.4344371 0.4800606
0.6794599 0.7760303 0.8329917 0.8456076 0.9004062
1.0674852 1.6437417 1.7058913 2.0856927 2.2366947
2.4977317 2.5645812 2.9074020 3.0131670 3.0594136
3.1516991 3.3654705 3.4615285 3.6861745 4.0543471
4.6862109 4.7864243 4.8203570 4.8831591 5.6691414
5.8423292 5.9203955 6.0709271 6.1572569 6.2429686
6.2662474 6.3678307 6.9604741 7.1316931 7.5708927
7.7925550 8.0679259 8.1088587 8.2569735 8.4264579
8.5553996 8.7710458 9.2661109 9.4364778 9.6034228
9.7697284 10.0607455 10.1553571 10.3805304 10.6626499
10.6692243 11.0394661 11.2672877 11.5891691 11.6683399
11.8407652 12.3739175 12.6288989 12.9050225 13.3150551
13.6352890 13.7326285 14.1717872 14.2637073 14.7267032
14.9668074 15.2947365 15.4876121 15.8052342 15.9402558
16.1106510 16.2018958 16.5987185 16.9218535 17.0847603
17.3149090 17.6222280 17.7362065 18.2857149 18.4327243
18.5242894 18.6404574 18.7266924 19.1194263 19.4628308
19.7108809 19.8996547 20.2775957 20.4122908 20.7932242
21.1719583 21.4342145 21.6618651 21.8146597 22.0610120
22.4032249
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034326 0.0034331 0.0034336 0.0034337 0.0034339
0.0034350 36.9872310 49.3181050 71.5745697 75.2390525
89.5111604 95.6609317 99.1095764 99.8572775 103.0420548
112.1956994 139.2233458 141.8309331 156.8268576 162.4047160
171.6201098 173.9015730 185.1602788 188.4980582 189.9391006
192.7825213 199.2132284 202.0362205 208.4890371 218.6531517
235.0748641 237.5750773 238.4157178 239.9637918 258.5555863
262.4752100 264.2230124 267.5609859 269.4566576 271.3256525
271.8310404 274.0255344 286.4934465 289.9957308 298.7919048
303.1343958 308.4439318 309.2253901 312.0367354 315.2229355
317.6255501 321.6036497 330.5552261 333.5801827 336.5180037
339.4192945 344.4374467 346.0532089 349.8686691 354.5911199
354.7004209 360.8023144 364.5062439 369.6761488 370.9367108
373.6673612 381.9872692 385.9028841 390.0988445 396.2477092
400.9843784 402.4131061 408.7968979 410.1205109 416.7235538
420.1069491 424.6843722 427.3537428 431.7136179 433.5537266
435.8648275 437.0973741 442.4177675 446.7033874 448.8484454
451.8615494 455.8539137 457.3257434 464.3562044 466.2190809
467.3756250 468.8388179 469.9220439 474.8240511 479.0692371
482.1123953 484.4155216 488.9939773 490.6153749 495.1721366
499.6613940 502.7465120 505.4092703 507.1886210 510.0444144
513.9851245
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 20324
Rtb_to_modes> Number of blocs = 200
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: 9.9924E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9950E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9979E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9987E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9999E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0006E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.1160
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.2063
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.4344
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.4801
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.6795
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.7760
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.8330
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.8456
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.9004
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 1.067
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 1.644
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.706
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 2.086
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 2.237
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 2.498
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 2.565
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 2.907
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 3.013
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 3.059
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 3.152
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 3.365
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 3.462
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 3.686
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 4.054
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 4.686
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 4.786
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 4.820
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 4.883
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 5.669
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 5.842
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 5.920
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 6.071
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 6.157
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 6.243
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 6.266
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 6.368
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 6.960
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 7.132
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 7.571
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 7.793
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 8.068
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 8.109
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 8.257
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 8.426
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 8.555
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 8.771
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 9.266
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 9.436
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 9.603
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 9.770
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 10.06
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 10.16
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 10.38
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 10.66
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 10.67
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 11.04
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 11.27
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 11.59
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 11.67
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 11.84
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 12.37
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 12.63
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 12.91
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 13.32
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 13.64
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 13.73
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 14.17
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 14.26
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 14.73
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 14.97
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 15.29
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 15.49
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 15.81
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 15.94
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 16.11
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 16.20
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 16.60
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 16.92
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 17.08
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 17.31
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 17.62
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 17.74
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 18.29
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 18.43
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 18.52
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 18.64
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 18.73
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 19.12
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 19.46
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 19.71
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 19.90
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 20.28
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 20.41
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 20.79
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 21.17
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 21.43
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 21.66
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 21.81
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 22.06
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 22.40
Rtb_to_modes> 106 vectors, with 1200 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00001 1.00001 1.00000 1.00000
1.00000 1.00002 0.99999 1.00000 0.99999
0.99999 1.00000 1.00000 1.00003 0.99999
0.99997 0.99997 1.00002 1.00000 0.99999
1.00001 1.00004 0.99998 1.00000 1.00000
0.99997 0.99998 1.00000 1.00000 1.00000
1.00002 1.00000 1.00000 0.99997 1.00001
1.00000 1.00000 1.00000 1.00003 0.99999
1.00001 1.00002 1.00000 1.00001 0.99999
0.99999 0.99999 1.00002 1.00000 1.00000
0.99999 1.00000 0.99999 1.00000 1.00000
1.00003 1.00000 1.00002 1.00000 0.99999
0.99999 0.99998 1.00000 0.99999 0.99997
0.99999 1.00001 0.99998 0.99999 1.00000
0.99997 1.00001 1.00000 1.00001 1.00002
1.00001 0.99998 1.00000 1.00000 0.99999
0.99999 0.99999 0.99998 0.99997 0.99999
1.00000 1.00000 1.00000 1.00000 1.00001
1.00000 1.00002 1.00000 0.99997 1.00001
1.00000 0.99999 0.99999 0.99999 1.00001
0.99998 1.00000 1.00001 1.00000 1.00000
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 365832 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00001 1.00001 1.00000 1.00000
1.00000 1.00002 0.99999 1.00000 0.99999
0.99999 1.00000 1.00000 1.00003 0.99999
0.99997 0.99997 1.00002 1.00000 0.99999
1.00001 1.00004 0.99998 1.00000 1.00000
0.99997 0.99998 1.00000 1.00000 1.00000
1.00002 1.00000 1.00000 0.99997 1.00001
1.00000 1.00000 1.00000 1.00003 0.99999
1.00001 1.00002 1.00000 1.00001 0.99999
0.99999 0.99999 1.00002 1.00000 1.00000
0.99999 1.00000 0.99999 1.00000 1.00000
1.00003 1.00000 1.00002 1.00000 0.99999
0.99999 0.99998 1.00000 0.99999 0.99997
0.99999 1.00001 0.99998 0.99999 1.00000
0.99997 1.00001 1.00000 1.00001 1.00002
1.00001 0.99998 1.00000 1.00000 0.99999
0.99999 0.99999 0.99998 0.99997 0.99999
1.00000 1.00000 1.00000 1.00000 1.00001
1.00000 1.00002 1.00000 0.99997 1.00001
1.00000 0.99999 0.99999 0.99999 1.00001
0.99998 1.00000 1.00001 1.00000 1.00000
1.00001
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000 0.000
Vector 4:-0.000 0.000-0.000
Vector 5:-0.000 0.000-0.000-0.000
Vector 6: 0.000-0.000-0.000-0.000-0.000
Vector 7:-0.000-0.000 0.000 0.000 0.000 0.000
Vector 8:-0.000-0.000 0.000-0.000-0.000 0.000 0.000
Vector 9:-0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.000
Vector 10:-0.000-0.000-0.000-0.000-0.000-0.000 0.000 0.000 0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 240125143252356257.eigenfacs
Openam> file on opening on unit 10:
240125143252356257.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240125143252356257.atom
Openam> file on opening on unit 11:
240125143252356257.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 = 2592
First residue number = 1
Last residue number = 324
Number of atoms found = 20324
Mean number per residue = 7.8
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9924E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9950E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9979E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9987E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9999E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0006E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1160
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2063
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4344
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4801
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6795
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7760
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8330
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8456
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.9004
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 1.067
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 1.644
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.706
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 2.086
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 2.237
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 2.498
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 2.565
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 2.907
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 3.013
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 3.059
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 3.152
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 3.365
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 3.462
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 3.686
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 4.054
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 4.686
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 4.786
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 4.820
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 4.883
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 5.669
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 5.842
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 5.920
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 6.071
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 6.157
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 6.243
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 6.266
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 6.368
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 6.960
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 7.132
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 7.571
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 7.793
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 8.068
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 8.109
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 8.257
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 8.426
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 8.555
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 8.771
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 9.266
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 9.436
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 9.603
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 9.770
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 10.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 10.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 10.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 10.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 10.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 11.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 11.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 11.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 11.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 11.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 12.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 12.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 12.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 13.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 13.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 13.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 14.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 14.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 14.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 14.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 15.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 15.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 15.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 15.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 16.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 16.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 16.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 16.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 17.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 17.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 17.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 17.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 18.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 18.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 18.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 18.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 18.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 19.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 19.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 19.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 19.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 20.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 20.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 20.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 21.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 21.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 21.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 21.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 22.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 22.40
Bfactors> 106 vectors, 60972 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 : 0.116000
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= 0.500 for 2596 C-alpha atoms.
Bfactors> = 0.028 +/- 0.02
Bfactors> = 41.442 +/- 12.02
Bfactors> Shiftng-fct= 41.414
Bfactors> Scaling-fct= 602.184
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240125143252356257 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=0
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=100
240125143252356257.eigenfacs
240125143252356257.atom
making animated gifs
11 models are in 240125143252356257.7.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 240125143252356257.7.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 240125143252356257.7.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 240125143252356257 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=0
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=100
240125143252356257.eigenfacs
240125143252356257.atom
making animated gifs
11 models are in 240125143252356257.8.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 240125143252356257.8.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 240125143252356257.8.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 240125143252356257 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=0
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=100
240125143252356257.eigenfacs
240125143252356257.atom
making animated gifs
11 models are in 240125143252356257.9.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 240125143252356257.9.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 240125143252356257.9.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 240125143252356257 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=0
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=100
240125143252356257.eigenfacs
240125143252356257.atom
making animated gifs
11 models are in 240125143252356257.10.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 240125143252356257.10.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 240125143252356257.10.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 240125143252356257 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=-20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=0
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=20
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=40
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=60
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=80
240125143252356257.eigenfacs
240125143252356257.atom
calculating perturbed structure for DQ=100
240125143252356257.eigenfacs
240125143252356257.atom
making animated gifs
11 models are in 240125143252356257.11.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 240125143252356257.11.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 240125143252356257.11.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
240125143252356257.10.pdb
240125143252356257.11.pdb
240125143252356257.7.pdb
240125143252356257.8.pdb
240125143252356257.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 2m36.310s
user 2m35.941s
sys 0m0.336s
../../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: 240125143252356257.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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