*** YejA NMA ***
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 = 240125141212352800.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 240125141212352800.atom to be opened.
Openam> File opened: 240125141212352800.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 = 591
First residue number = 1
Last residue number = 11
Number of atoms found = 9657
Mean number per residue = 16.3
Pdbmat> Coordinate statistics:
= -25.448559 +/- 10.401729 From: -48.981000 To: 0.628000
= -31.116797 +/- 14.642772 From: -69.071000 To: 9.513000
= -29.357950 +/- 17.875217 From: -72.644000 To: 4.689000
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 1.7208 % Filled.
Pdbmat> 7221841 non-zero elements.
Pdbmat> 796121 atom-atom interactions.
Pdbmat> Number per atom= 164.88 +/- 44.50
Maximum number = 250
Minimum number = 20
Pdbmat> Matrix trace = 1.592242E+07
Pdbmat> Larger element = 922.733
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
591 non-zero elements, NRBL set to 3
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 = 240125141212352800.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 3
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 240125141212352800.atom to be opened.
Openam> file on opening on unit 11:
240125141212352800.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 9657 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 3 residue(s) per block.
Blocpdb> 591 residues.
Blocpdb> 46 atoms in block 1
Block first atom: 1
Blocpdb> 56 atoms in block 2
Block first atom: 47
Blocpdb> 42 atoms in block 3
Block first atom: 103
Blocpdb> 46 atoms in block 4
Block first atom: 145
Blocpdb> 41 atoms in block 5
Block first atom: 191
Blocpdb> 59 atoms in block 6
Block first atom: 232
Blocpdb> 44 atoms in block 7
Block first atom: 291
Blocpdb> 52 atoms in block 8
Block first atom: 335
Blocpdb> 53 atoms in block 9
Block first atom: 387
Blocpdb> 44 atoms in block 10
Block first atom: 440
Blocpdb> 34 atoms in block 11
Block first atom: 484
Blocpdb> 36 atoms in block 12
Block first atom: 518
Blocpdb> 50 atoms in block 13
Block first atom: 554
Blocpdb> 40 atoms in block 14
Block first atom: 604
Blocpdb> 40 atoms in block 15
Block first atom: 644
Blocpdb> 46 atoms in block 16
Block first atom: 684
Blocpdb> 58 atoms in block 17
Block first atom: 730
Blocpdb> 50 atoms in block 18
Block first atom: 788
Blocpdb> 69 atoms in block 19
Block first atom: 838
Blocpdb> 31 atoms in block 20
Block first atom: 907
Blocpdb> 53 atoms in block 21
Block first atom: 938
Blocpdb> 57 atoms in block 22
Block first atom: 991
Blocpdb> 45 atoms in block 23
Block first atom: 1048
Blocpdb> 48 atoms in block 24
Block first atom: 1093
Blocpdb> 35 atoms in block 25
Block first atom: 1141
Blocpdb> 36 atoms in block 26
Block first atom: 1176
Blocpdb> 53 atoms in block 27
Block first atom: 1212
Blocpdb> 52 atoms in block 28
Block first atom: 1265
Blocpdb> 36 atoms in block 29
Block first atom: 1317
Blocpdb> 55 atoms in block 30
Block first atom: 1353
Blocpdb> 34 atoms in block 31
Block first atom: 1408
Blocpdb> 56 atoms in block 32
Block first atom: 1442
Blocpdb> 47 atoms in block 33
Block first atom: 1498
Blocpdb> 43 atoms in block 34
Block first atom: 1545
Blocpdb> 48 atoms in block 35
Block first atom: 1588
Blocpdb> 62 atoms in block 36
Block first atom: 1636
Blocpdb> 30 atoms in block 37
Block first atom: 1698
Blocpdb> 47 atoms in block 38
Block first atom: 1728
Blocpdb> 46 atoms in block 39
Block first atom: 1775
Blocpdb> 51 atoms in block 40
Block first atom: 1821
Blocpdb> 51 atoms in block 41
Block first atom: 1872
Blocpdb> 59 atoms in block 42
Block first atom: 1923
Blocpdb> 36 atoms in block 43
Block first atom: 1982
Blocpdb> 47 atoms in block 44
Block first atom: 2018
Blocpdb> 63 atoms in block 45
Block first atom: 2065
Blocpdb> 59 atoms in block 46
Block first atom: 2128
Blocpdb> 35 atoms in block 47
Block first atom: 2187
Blocpdb> 48 atoms in block 48
Block first atom: 2222
Blocpdb> 43 atoms in block 49
Block first atom: 2270
Blocpdb> 49 atoms in block 50
Block first atom: 2313
Blocpdb> 58 atoms in block 51
Block first atom: 2362
Blocpdb> 51 atoms in block 52
Block first atom: 2420
Blocpdb> 43 atoms in block 53
Block first atom: 2471
Blocpdb> 61 atoms in block 54
Block first atom: 2514
Blocpdb> 49 atoms in block 55
Block first atom: 2575
Blocpdb> 50 atoms in block 56
Block first atom: 2624
Blocpdb> 50 atoms in block 57
Block first atom: 2674
Blocpdb> 51 atoms in block 58
Block first atom: 2724
Blocpdb> 67 atoms in block 59
Block first atom: 2775
Blocpdb> 52 atoms in block 60
Block first atom: 2842
Blocpdb> 42 atoms in block 61
Block first atom: 2894
Blocpdb> 43 atoms in block 62
Block first atom: 2936
Blocpdb> 42 atoms in block 63
Block first atom: 2979
Blocpdb> 40 atoms in block 64
Block first atom: 3021
Blocpdb> 42 atoms in block 65
Block first atom: 3061
Blocpdb> 54 atoms in block 66
Block first atom: 3103
Blocpdb> 57 atoms in block 67
Block first atom: 3157
Blocpdb> 41 atoms in block 68
Block first atom: 3214
Blocpdb> 49 atoms in block 69
Block first atom: 3255
Blocpdb> 56 atoms in block 70
Block first atom: 3304
Blocpdb> 50 atoms in block 71
Block first atom: 3360
Blocpdb> 55 atoms in block 72
Block first atom: 3410
Blocpdb> 57 atoms in block 73
Block first atom: 3465
Blocpdb> 44 atoms in block 74
Block first atom: 3522
Blocpdb> 55 atoms in block 75
Block first atom: 3566
Blocpdb> 58 atoms in block 76
Block first atom: 3621
Blocpdb> 45 atoms in block 77
Block first atom: 3679
Blocpdb> 57 atoms in block 78
Block first atom: 3724
Blocpdb> 61 atoms in block 79
Block first atom: 3781
Blocpdb> 38 atoms in block 80
Block first atom: 3842
Blocpdb> 46 atoms in block 81
Block first atom: 3880
Blocpdb> 45 atoms in block 82
Block first atom: 3926
Blocpdb> 39 atoms in block 83
Block first atom: 3971
Blocpdb> 42 atoms in block 84
Block first atom: 4010
Blocpdb> 60 atoms in block 85
Block first atom: 4052
Blocpdb> 41 atoms in block 86
Block first atom: 4112
Blocpdb> 46 atoms in block 87
Block first atom: 4153
Blocpdb> 48 atoms in block 88
Block first atom: 4199
Blocpdb> 59 atoms in block 89
Block first atom: 4247
Blocpdb> 43 atoms in block 90
Block first atom: 4306
Blocpdb> 54 atoms in block 91
Block first atom: 4349
Blocpdb> 62 atoms in block 92
Block first atom: 4403
Blocpdb> 53 atoms in block 93
Block first atom: 4465
Blocpdb> 54 atoms in block 94
Block first atom: 4518
Blocpdb> 40 atoms in block 95
Block first atom: 4572
Blocpdb> 39 atoms in block 96
Block first atom: 4612
Blocpdb> 62 atoms in block 97
Block first atom: 4651
Blocpdb> 49 atoms in block 98
Block first atom: 4713
Blocpdb> 50 atoms in block 99
Block first atom: 4762
Blocpdb> 54 atoms in block 100
Block first atom: 4812
Blocpdb> 43 atoms in block 101
Block first atom: 4866
Blocpdb> 64 atoms in block 102
Block first atom: 4909
Blocpdb> 49 atoms in block 103
Block first atom: 4973
Blocpdb> 52 atoms in block 104
Block first atom: 5022
Blocpdb> 42 atoms in block 105
Block first atom: 5074
Blocpdb> 59 atoms in block 106
Block first atom: 5116
Blocpdb> 53 atoms in block 107
Block first atom: 5175
Blocpdb> 49 atoms in block 108
Block first atom: 5228
Blocpdb> 59 atoms in block 109
Block first atom: 5277
Blocpdb> 59 atoms in block 110
Block first atom: 5336
Blocpdb> 39 atoms in block 111
Block first atom: 5395
Blocpdb> 58 atoms in block 112
Block first atom: 5434
Blocpdb> 43 atoms in block 113
Block first atom: 5492
Blocpdb> 41 atoms in block 114
Block first atom: 5535
Blocpdb> 59 atoms in block 115
Block first atom: 5576
Blocpdb> 36 atoms in block 116
Block first atom: 5635
Blocpdb> 44 atoms in block 117
Block first atom: 5671
Blocpdb> 54 atoms in block 118
Block first atom: 5715
Blocpdb> 41 atoms in block 119
Block first atom: 5769
Blocpdb> 56 atoms in block 120
Block first atom: 5810
Blocpdb> 44 atoms in block 121
Block first atom: 5866
Blocpdb> 51 atoms in block 122
Block first atom: 5910
Blocpdb> 50 atoms in block 123
Block first atom: 5961
Blocpdb> 52 atoms in block 124
Block first atom: 6011
Blocpdb> 41 atoms in block 125
Block first atom: 6063
Blocpdb> 41 atoms in block 126
Block first atom: 6104
Blocpdb> 40 atoms in block 127
Block first atom: 6145
Blocpdb> 50 atoms in block 128
Block first atom: 6185
Blocpdb> 60 atoms in block 129
Block first atom: 6235
Blocpdb> 44 atoms in block 130
Block first atom: 6295
Blocpdb> 52 atoms in block 131
Block first atom: 6339
Blocpdb> 32 atoms in block 132
Block first atom: 6391
Blocpdb> 59 atoms in block 133
Block first atom: 6423
Blocpdb> 46 atoms in block 134
Block first atom: 6482
Blocpdb> 74 atoms in block 135
Block first atom: 6528
Blocpdb> 38 atoms in block 136
Block first atom: 6602
Blocpdb> 38 atoms in block 137
Block first atom: 6640
Blocpdb> 44 atoms in block 138
Block first atom: 6678
Blocpdb> 54 atoms in block 139
Block first atom: 6722
Blocpdb> 52 atoms in block 140
Block first atom: 6776
Blocpdb> 32 atoms in block 141
Block first atom: 6828
Blocpdb> 42 atoms in block 142
Block first atom: 6860
Blocpdb> 59 atoms in block 143
Block first atom: 6902
Blocpdb> 51 atoms in block 144
Block first atom: 6961
Blocpdb> 59 atoms in block 145
Block first atom: 7012
Blocpdb> 60 atoms in block 146
Block first atom: 7071
Blocpdb> 40 atoms in block 147
Block first atom: 7131
Blocpdb> 48 atoms in block 148
Block first atom: 7171
Blocpdb> 62 atoms in block 149
Block first atom: 7219
Blocpdb> 37 atoms in block 150
Block first atom: 7281
Blocpdb> 50 atoms in block 151
Block first atom: 7318
Blocpdb> 72 atoms in block 152
Block first atom: 7368
Blocpdb> 59 atoms in block 153
Block first atom: 7440
Blocpdb> 45 atoms in block 154
Block first atom: 7499
Blocpdb> 48 atoms in block 155
Block first atom: 7544
Blocpdb> 64 atoms in block 156
Block first atom: 7592
Blocpdb> 51 atoms in block 157
Block first atom: 7656
Blocpdb> 52 atoms in block 158
Block first atom: 7707
Blocpdb> 34 atoms in block 159
Block first atom: 7759
Blocpdb> 55 atoms in block 160
Block first atom: 7793
Blocpdb> 46 atoms in block 161
Block first atom: 7848
Blocpdb> 58 atoms in block 162
Block first atom: 7894
Blocpdb> 44 atoms in block 163
Block first atom: 7952
Blocpdb> 49 atoms in block 164
Block first atom: 7996
Blocpdb> 31 atoms in block 165
Block first atom: 8045
Blocpdb> 44 atoms in block 166
Block first atom: 8076
Blocpdb> 49 atoms in block 167
Block first atom: 8120
Blocpdb> 42 atoms in block 168
Block first atom: 8169
Blocpdb> 50 atoms in block 169
Block first atom: 8211
Blocpdb> 48 atoms in block 170
Block first atom: 8261
Blocpdb> 34 atoms in block 171
Block first atom: 8309
Blocpdb> 51 atoms in block 172
Block first atom: 8343
Blocpdb> 60 atoms in block 173
Block first atom: 8394
Blocpdb> 40 atoms in block 174
Block first atom: 8454
Blocpdb> 53 atoms in block 175
Block first atom: 8494
Blocpdb> 52 atoms in block 176
Block first atom: 8547
Blocpdb> 57 atoms in block 177
Block first atom: 8599
Blocpdb> 56 atoms in block 178
Block first atom: 8656
Blocpdb> 50 atoms in block 179
Block first atom: 8712
Blocpdb> 62 atoms in block 180
Block first atom: 8762
Blocpdb> 42 atoms in block 181
Block first atom: 8824
Blocpdb> 55 atoms in block 182
Block first atom: 8866
Blocpdb> 58 atoms in block 183
Block first atom: 8921
Blocpdb> 54 atoms in block 184
Block first atom: 8979
Blocpdb> 42 atoms in block 185
Block first atom: 9033
Blocpdb> 50 atoms in block 186
Block first atom: 9075
Blocpdb> 54 atoms in block 187
Block first atom: 9125
Blocpdb> 37 atoms in block 188
Block first atom: 9179
Blocpdb> 45 atoms in block 189
Block first atom: 9216
Blocpdb> 69 atoms in block 190
Block first atom: 9261
Blocpdb> 42 atoms in block 191
Block first atom: 9330
Blocpdb> 42 atoms in block 192
Block first atom: 9372
Blocpdb> 55 atoms in block 193
Block first atom: 9414
Blocpdb> 11 atoms in block 194
Block first atom: 9469
Blocpdb> 41 atoms in block 195
Block first atom: 9480
Blocpdb> 59 atoms in block 196
Block first atom: 9521
Blocpdb> 44 atoms in block 197
Block first atom: 9580
Blocpdb> 34 atoms in block 198
Block first atom: 9623
Blocpdb> 198 blocks.
Blocpdb> At most, 74 atoms in each of them.
Blocpdb> At least, 11 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> 7222039 matrix lines read.
Prepmat> Matrix order = 28971
Prepmat> Matrix trace = 15922420.0000
Prepmat> Last element read: 28971 28971 455.7810
Prepmat> 19702 lines saved.
Prepmat> 17381 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: 9657
RTB> Total mass = 9657.0000
RTB> Number of atoms found in matrix: 9657
RTB> Number of blocks = 198
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 515671.3777
RTB> 80550 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 = 1188
Diagstd> Nb of non-zero elements: 80550
Diagstd> Projected matrix trace = 515671.3777
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1188 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 515671.3777
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 6 zero-eigenvalues, that is, below or equal to: 0.0000000
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 5.0819667 6.4925665 8.0631982 9.0057058
10.4909511 11.0352558 12.1589296 13.2741130 14.0805272
15.0713394 16.0033613 16.8645481 17.1324658 17.9459722
19.6367357 19.8750057 21.3955203 22.0076392 22.7057393
25.7806576 27.3502862 27.8827927 29.4778091 30.8678860
33.8585747 36.2337054 37.4748050 37.7097939 39.7079390
41.9397555 42.4048713 43.8618842 44.4414678 46.1443160
46.7922549 48.5291188 49.2241545 49.8171988 51.2411601
51.6760618 53.9649873 54.8142401 55.9554098 56.7535135
58.2598103 59.8866706 61.4055316 61.8280619 63.2392796
65.0514777 65.4892400 67.8938829 68.2418899 69.8764187
71.1501112 71.7718679 72.9600817 74.2428404 75.1018543
76.8584561 77.4632301 78.8159447 79.8122300 80.4959782
82.7285259 83.4805874 84.8647120 85.6587803 86.8788774
88.1451568 88.4413990 88.7238117 89.9716540 90.3549232
92.1170164 92.4873221 93.4711579 94.8547078 95.6999643
97.9032970 98.2741339 100.0246061 101.1449228 102.0501194
102.8617937 104.0457462 104.7946766 105.4537767 105.8711657
106.5644965 108.1756803 109.0027290 110.6686996 112.0005481
112.5256033 113.4178885 114.2484785 115.1516663 115.5009188
116.2907260
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034294 0.0034315 0.0034320 0.0034327 0.0034351
0.0034356 244.7998735 276.6963843 308.3535472 325.8773359
351.7245742 360.7335062 378.6543515 395.6380336 407.4785368
421.5714627 434.4110714 445.9463713 449.4746642 460.0221842
481.2047746 484.1154145 502.2925143 509.4270590 517.4437003
551.3689126 567.9056874 573.4075613 589.5801879 603.3213914
631.8727354 653.6596160 664.7601405 666.8411009 684.2801677
703.2475494 707.1363374 719.1821875 723.9181703 737.6568622
742.8177404 756.4783143 761.8762102 766.4519473 777.3287976
780.6205587 797.7215413 803.9739538 812.2997523 818.0722420
828.8573889 840.3503105 850.9401744 853.8628070 863.5524828
875.8381602 878.7801845 894.7683293 897.0585775 907.7381735
915.9738426 919.9673301 927.5512949 935.6697085 941.0671424
952.0091191 955.7473039 964.0561355 970.1301526 974.2768232
987.6951545 992.1744256 1000.3658353 1005.0350861 1012.1674821
1019.5170840 1021.2288663 1022.8580702 1030.0258699 1032.2174358
1042.2339402 1044.3267029 1049.8665327 1057.6079958 1062.3097517
1074.4691213 1076.5021281 1086.0472123 1092.1123643 1096.9884092
1101.3423179 1107.6624798 1111.6418573 1115.1321815 1117.3368645
1120.9895110 1129.4320248 1133.7412957 1142.3723522 1149.2257656
1151.9163838 1156.4744946 1160.7013588 1165.2802709 1167.0460681
1171.0294606
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 9657
Rtb_to_modes> Number of blocs = 198
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: 9.9734E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9855E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9885E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9929E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0010E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.082
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.493
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.063
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 9.006
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 10.49
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 11.04
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 12.16
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 13.27
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 14.08
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 15.07
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 16.00
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 16.86
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 17.13
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 17.95
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 19.64
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 19.88
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 21.40
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 22.01
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 22.71
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 25.78
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 27.35
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 27.88
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 29.48
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 30.87
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 33.86
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 36.23
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 37.47
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 37.71
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 39.71
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 41.94
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 42.40
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 43.86
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 44.44
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 46.14
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 46.79
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 48.53
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 49.22
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 49.82
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 51.24
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 51.68
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 53.96
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 54.81
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 55.96
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 56.75
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 58.26
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 59.89
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 61.41
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 61.83
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 63.24
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 65.05
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 65.49
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 67.89
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 68.24
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 69.88
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 71.15
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 71.77
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 72.96
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 74.24
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 75.10
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 76.86
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 77.46
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 78.82
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 79.81
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 80.50
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 82.73
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 83.48
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 84.86
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 85.66
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 86.88
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 88.15
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 88.44
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 88.72
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 89.97
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 90.35
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 92.12
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 92.49
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 93.47
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 94.85
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 95.70
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 97.90
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 98.27
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 100.0
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 101.1
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 102.1
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 102.9
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 104.0
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 104.8
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 105.5
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 105.9
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 106.6
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 108.2
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 109.0
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 110.7
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 112.0
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 112.5
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 113.4
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 114.2
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 115.2
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 115.5
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 116.3
Rtb_to_modes> 106 vectors, with 1188 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99999 1.00002 1.00001 1.00000 1.00000
1.00001 1.00001 1.00001 0.99999 0.99999
1.00003 0.99999 0.99998 1.00000 0.99999
0.99999 1.00000 0.99997 1.00001 1.00001
1.00003 0.99999 0.99999 1.00000 0.99999
0.99997 0.99999 1.00002 1.00000 1.00000
1.00001 0.99999 1.00000 1.00001 1.00000
0.99997 0.99998 0.99999 0.99999 1.00000
1.00000 1.00000 1.00002 1.00000 0.99998
1.00000 1.00000 1.00001 1.00000 1.00001
1.00003 1.00000 1.00000 1.00000 0.99998
1.00003 1.00001 1.00001 1.00000 1.00002
0.99999 1.00001 1.00001 0.99999 0.99999
0.99998 0.99999 1.00000 1.00000 0.99999
0.99998 0.99999 1.00000 1.00001 1.00003
1.00000 1.00000 0.99999 0.99999 0.99998
0.99996 1.00001 0.99998 0.99999 0.99998
0.99999 1.00000 1.00001 1.00000 1.00000
0.99999 0.99999 1.00000 1.00000 1.00001
0.99999 0.99999 1.00000 1.00000 0.99999
0.99998 0.99998 1.00001 0.99997 1.00001
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 173826 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99999 1.00002 1.00001 1.00000 1.00000
1.00001 1.00001 1.00001 0.99999 0.99999
1.00003 0.99999 0.99998 1.00000 0.99999
0.99999 1.00000 0.99997 1.00001 1.00001
1.00003 0.99999 0.99999 1.00000 0.99999
0.99997 0.99999 1.00002 1.00000 1.00000
1.00001 0.99999 1.00000 1.00001 1.00000
0.99997 0.99998 0.99999 0.99999 1.00000
1.00000 1.00000 1.00002 1.00000 0.99998
1.00000 1.00000 1.00001 1.00000 1.00001
1.00003 1.00000 1.00000 1.00000 0.99998
1.00003 1.00001 1.00001 1.00000 1.00002
0.99999 1.00001 1.00001 0.99999 0.99999
0.99998 0.99999 1.00000 1.00000 0.99999
0.99998 0.99999 1.00000 1.00001 1.00003
1.00000 1.00000 0.99999 0.99999 0.99998
0.99996 1.00001 0.99998 0.99999 0.99998
0.99999 1.00000 1.00001 1.00000 1.00000
0.99999 0.99999 1.00000 1.00000 1.00001
0.99999 0.99999 1.00000 1.00000 0.99999
0.99998 0.99998 1.00001 0.99997 1.00001
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> 240125141212352800.eigenfacs
Openam> file on opening on unit 10:
240125141212352800.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240125141212352800.atom
Openam> file on opening on unit 11:
240125141212352800.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 = 591
First residue number = 1
Last residue number = 11
Number of atoms found = 9657
Mean number per residue = 16.3
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9734E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9855E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9885E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9929E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0010E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.082
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.493
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.063
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 9.006
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 10.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 11.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 12.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 13.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 14.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 15.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 16.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 16.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 17.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 17.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 19.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 19.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 21.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 22.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 22.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 25.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 27.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 27.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 29.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 30.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 33.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 36.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 37.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 37.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 39.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 41.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 42.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 43.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 44.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 46.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 46.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 48.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 49.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 49.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 51.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 51.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 53.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 54.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 55.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 56.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 58.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 59.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 61.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 61.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 63.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 65.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 65.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 67.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 68.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 69.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 71.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 71.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 72.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 74.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 75.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 76.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 77.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 78.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 79.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 80.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 82.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 83.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 84.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 85.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 86.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 88.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 88.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 88.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 89.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 90.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 92.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 92.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 93.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 94.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 95.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 97.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 98.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 100.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 101.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 102.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 102.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 104.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 104.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 105.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 105.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 106.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 108.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 109.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 110.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 112.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 112.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 113.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 114.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 115.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 115.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 116.3
Bfactors> 106 vectors, 28971 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 6 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 5.082000
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= 0.532 for 599 C-alpha atoms.
Bfactors> = 0.004 +/- 0.01
Bfactors> = 19.324 +/- 6.20
Bfactors> Shiftng-fct= 19.320
Bfactors> Scaling-fct= 771.319
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240125141212352800 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=0
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=100
240125141212352800.eigenfacs
240125141212352800.atom
making animated gifs
11 models are in 240125141212352800.7.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 240125141212352800.7.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 240125141212352800.7.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 240125141212352800 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=0
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=100
240125141212352800.eigenfacs
240125141212352800.atom
making animated gifs
11 models are in 240125141212352800.8.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 240125141212352800.8.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 240125141212352800.8.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 240125141212352800 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=0
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=100
240125141212352800.eigenfacs
240125141212352800.atom
making animated gifs
11 models are in 240125141212352800.9.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 240125141212352800.9.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 240125141212352800.9.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 240125141212352800 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=0
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=100
240125141212352800.eigenfacs
240125141212352800.atom
making animated gifs
11 models are in 240125141212352800.10.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 240125141212352800.10.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 240125141212352800.10.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 240125141212352800 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=-20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=0
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=20
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=40
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=60
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=80
240125141212352800.eigenfacs
240125141212352800.atom
calculating perturbed structure for DQ=100
240125141212352800.eigenfacs
240125141212352800.atom
making animated gifs
11 models are in 240125141212352800.11.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 240125141212352800.11.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 240125141212352800.11.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
240125141212352800.10.pdb
240125141212352800.11.pdb
240125141212352800.7.pdb
240125141212352800.8.pdb
240125141212352800.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m53.670s
user 0m53.354s
sys 0m0.236s
../../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: 240125141212352800.Chkmod.res: No such file or directory
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
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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
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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