*** OXIDOREDUCTASE 01-DEC-17 6F5K ***
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 = 240226134522715038.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 240226134522715038.atom to be opened.
Openam> File opened: 240226134522715038.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 = 557
First residue number = 2
Last residue number = 559
Number of atoms found = 8487
Mean number per residue = 15.2
Pdbmat> Coordinate statistics:
= 9.502869 +/- 12.256917 From: -23.955000 To: 38.034000
= 28.279198 +/- 14.188325 From: -8.344000 To: 60.018000
= -18.749565 +/- 12.001195 From: -46.306000 To: 12.235000
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 2.0711 % Filled.
Pdbmat> 6713442 non-zero elements.
Pdbmat> 740400 atom-atom interactions.
Pdbmat> Number per atom= 174.48 +/- 48.94
Maximum number = 278
Minimum number = 24
Pdbmat> Matrix trace = 1.480800E+07
Pdbmat> Larger element = 1046.14
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
557 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 = 240226134522715038.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 240226134522715038.atom to be opened.
Openam> file on opening on unit 11:
240226134522715038.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 8487 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> 557 residues.
Blocpdb> 29 atoms in block 1
Block first atom: 1
Blocpdb> 42 atoms in block 2
Block first atom: 30
Blocpdb> 49 atoms in block 3
Block first atom: 72
Blocpdb> 44 atoms in block 4
Block first atom: 121
Blocpdb> 53 atoms in block 5
Block first atom: 165
Blocpdb> 52 atoms in block 6
Block first atom: 218
Blocpdb> 40 atoms in block 7
Block first atom: 270
Blocpdb> 52 atoms in block 8
Block first atom: 310
Blocpdb> 37 atoms in block 9
Block first atom: 362
Blocpdb> 33 atoms in block 10
Block first atom: 399
Blocpdb> 56 atoms in block 11
Block first atom: 432
Blocpdb> 49 atoms in block 12
Block first atom: 488
Blocpdb> 79 atoms in block 13
Block first atom: 537
Blocpdb> 45 atoms in block 14
Block first atom: 616
Blocpdb> 50 atoms in block 15
Block first atom: 661
Blocpdb> 35 atoms in block 16
Block first atom: 711
Blocpdb> 35 atoms in block 17
Block first atom: 746
Blocpdb> 53 atoms in block 18
Block first atom: 781
Blocpdb> 55 atoms in block 19
Block first atom: 834
Blocpdb> 48 atoms in block 20
Block first atom: 889
Blocpdb> 55 atoms in block 21
Block first atom: 937
Blocpdb> 40 atoms in block 22
Block first atom: 992
Blocpdb> 53 atoms in block 23
Block first atom: 1032
Blocpdb> 46 atoms in block 24
Block first atom: 1085
Blocpdb> 33 atoms in block 25
Block first atom: 1131
Blocpdb> 52 atoms in block 26
Block first atom: 1164
Blocpdb> 49 atoms in block 27
Block first atom: 1216
Blocpdb> 47 atoms in block 28
Block first atom: 1265
Blocpdb> 54 atoms in block 29
Block first atom: 1312
Blocpdb> 40 atoms in block 30
Block first atom: 1366
Blocpdb> 60 atoms in block 31
Block first atom: 1406
Blocpdb> 43 atoms in block 32
Block first atom: 1466
Blocpdb> 46 atoms in block 33
Block first atom: 1509
Blocpdb> 47 atoms in block 34
Block first atom: 1555
Blocpdb> 36 atoms in block 35
Block first atom: 1602
Blocpdb> 31 atoms in block 36
Block first atom: 1638
Blocpdb> 48 atoms in block 37
Block first atom: 1669
Blocpdb> 43 atoms in block 38
Block first atom: 1717
Blocpdb> 50 atoms in block 39
Block first atom: 1760
Blocpdb> 38 atoms in block 40
Block first atom: 1810
Blocpdb> 59 atoms in block 41
Block first atom: 1848
Blocpdb> 66 atoms in block 42
Block first atom: 1907
Blocpdb> 44 atoms in block 43
Block first atom: 1973
Blocpdb> 42 atoms in block 44
Block first atom: 2017
Blocpdb> 56 atoms in block 45
Block first atom: 2059
Blocpdb> 45 atoms in block 46
Block first atom: 2115
Blocpdb> 41 atoms in block 47
Block first atom: 2160
Blocpdb> 45 atoms in block 48
Block first atom: 2201
Blocpdb> 37 atoms in block 49
Block first atom: 2246
Blocpdb> 46 atoms in block 50
Block first atom: 2283
Blocpdb> 55 atoms in block 51
Block first atom: 2329
Blocpdb> 35 atoms in block 52
Block first atom: 2384
Blocpdb> 40 atoms in block 53
Block first atom: 2419
Blocpdb> 47 atoms in block 54
Block first atom: 2459
Blocpdb> 45 atoms in block 55
Block first atom: 2506
Blocpdb> 43 atoms in block 56
Block first atom: 2551
Blocpdb> 44 atoms in block 57
Block first atom: 2594
Blocpdb> 54 atoms in block 58
Block first atom: 2638
Blocpdb> 43 atoms in block 59
Block first atom: 2692
Blocpdb> 37 atoms in block 60
Block first atom: 2735
Blocpdb> 50 atoms in block 61
Block first atom: 2772
Blocpdb> 55 atoms in block 62
Block first atom: 2822
Blocpdb> 32 atoms in block 63
Block first atom: 2877
Blocpdb> 44 atoms in block 64
Block first atom: 2909
Blocpdb> 37 atoms in block 65
Block first atom: 2953
Blocpdb> 55 atoms in block 66
Block first atom: 2990
Blocpdb> 34 atoms in block 67
Block first atom: 3045
Blocpdb> 49 atoms in block 68
Block first atom: 3079
Blocpdb> 43 atoms in block 69
Block first atom: 3128
Blocpdb> 29 atoms in block 70
Block first atom: 3171
Blocpdb> 46 atoms in block 71
Block first atom: 3200
Blocpdb> 43 atoms in block 72
Block first atom: 3246
Blocpdb> 47 atoms in block 73
Block first atom: 3289
Blocpdb> 55 atoms in block 74
Block first atom: 3336
Blocpdb> 60 atoms in block 75
Block first atom: 3391
Blocpdb> 62 atoms in block 76
Block first atom: 3451
Blocpdb> 39 atoms in block 77
Block first atom: 3513
Blocpdb> 45 atoms in block 78
Block first atom: 3552
Blocpdb> 54 atoms in block 79
Block first atom: 3597
Blocpdb> 46 atoms in block 80
Block first atom: 3651
Blocpdb> 47 atoms in block 81
Block first atom: 3697
Blocpdb> 45 atoms in block 82
Block first atom: 3744
Blocpdb> 48 atoms in block 83
Block first atom: 3789
Blocpdb> 39 atoms in block 84
Block first atom: 3837
Blocpdb> 46 atoms in block 85
Block first atom: 3876
Blocpdb> 41 atoms in block 86
Block first atom: 3922
Blocpdb> 42 atoms in block 87
Block first atom: 3963
Blocpdb> 50 atoms in block 88
Block first atom: 4005
Blocpdb> 42 atoms in block 89
Block first atom: 4055
Blocpdb> 48 atoms in block 90
Block first atom: 4097
Blocpdb> 49 atoms in block 91
Block first atom: 4145
Blocpdb> 62 atoms in block 92
Block first atom: 4194
Blocpdb> 45 atoms in block 93
Block first atom: 4256
Blocpdb> 35 atoms in block 94
Block first atom: 4301
Blocpdb> 59 atoms in block 95
Block first atom: 4336
Blocpdb> 49 atoms in block 96
Block first atom: 4395
Blocpdb> 41 atoms in block 97
Block first atom: 4444
Blocpdb> 33 atoms in block 98
Block first atom: 4485
Blocpdb> 36 atoms in block 99
Block first atom: 4518
Blocpdb> 42 atoms in block 100
Block first atom: 4554
Blocpdb> 49 atoms in block 101
Block first atom: 4596
Blocpdb> 34 atoms in block 102
Block first atom: 4645
Blocpdb> 57 atoms in block 103
Block first atom: 4679
Blocpdb> 38 atoms in block 104
Block first atom: 4736
Blocpdb> 31 atoms in block 105
Block first atom: 4774
Blocpdb> 35 atoms in block 106
Block first atom: 4805
Blocpdb> 41 atoms in block 107
Block first atom: 4840
Blocpdb> 39 atoms in block 108
Block first atom: 4881
Blocpdb> 42 atoms in block 109
Block first atom: 4920
Blocpdb> 41 atoms in block 110
Block first atom: 4962
Blocpdb> 50 atoms in block 111
Block first atom: 5003
Blocpdb> 47 atoms in block 112
Block first atom: 5053
Blocpdb> 52 atoms in block 113
Block first atom: 5100
Blocpdb> 50 atoms in block 114
Block first atom: 5152
Blocpdb> 42 atoms in block 115
Block first atom: 5202
Blocpdb> 37 atoms in block 116
Block first atom: 5244
Blocpdb> 52 atoms in block 117
Block first atom: 5281
Blocpdb> 50 atoms in block 118
Block first atom: 5333
Blocpdb> 47 atoms in block 119
Block first atom: 5383
Blocpdb> 42 atoms in block 120
Block first atom: 5430
Blocpdb> 45 atoms in block 121
Block first atom: 5472
Blocpdb> 35 atoms in block 122
Block first atom: 5517
Blocpdb> 53 atoms in block 123
Block first atom: 5552
Blocpdb> 62 atoms in block 124
Block first atom: 5605
Blocpdb> 36 atoms in block 125
Block first atom: 5667
Blocpdb> 40 atoms in block 126
Block first atom: 5703
Blocpdb> 45 atoms in block 127
Block first atom: 5743
Blocpdb> 55 atoms in block 128
Block first atom: 5788
Blocpdb> 46 atoms in block 129
Block first atom: 5843
Blocpdb> 49 atoms in block 130
Block first atom: 5889
Blocpdb> 50 atoms in block 131
Block first atom: 5938
Blocpdb> 38 atoms in block 132
Block first atom: 5988
Blocpdb> 48 atoms in block 133
Block first atom: 6026
Blocpdb> 42 atoms in block 134
Block first atom: 6074
Blocpdb> 50 atoms in block 135
Block first atom: 6116
Blocpdb> 37 atoms in block 136
Block first atom: 6166
Blocpdb> 39 atoms in block 137
Block first atom: 6203
Blocpdb> 56 atoms in block 138
Block first atom: 6242
Blocpdb> 62 atoms in block 139
Block first atom: 6298
Blocpdb> 41 atoms in block 140
Block first atom: 6360
Blocpdb> 31 atoms in block 141
Block first atom: 6401
Blocpdb> 48 atoms in block 142
Block first atom: 6432
Blocpdb> 50 atoms in block 143
Block first atom: 6480
Blocpdb> 48 atoms in block 144
Block first atom: 6530
Blocpdb> 43 atoms in block 145
Block first atom: 6578
Blocpdb> 49 atoms in block 146
Block first atom: 6621
Blocpdb> 56 atoms in block 147
Block first atom: 6670
Blocpdb> 42 atoms in block 148
Block first atom: 6726
Blocpdb> 41 atoms in block 149
Block first atom: 6768
Blocpdb> 35 atoms in block 150
Block first atom: 6809
Blocpdb> 40 atoms in block 151
Block first atom: 6844
Blocpdb> 58 atoms in block 152
Block first atom: 6884
Blocpdb> 46 atoms in block 153
Block first atom: 6942
Blocpdb> 46 atoms in block 154
Block first atom: 6988
Blocpdb> 36 atoms in block 155
Block first atom: 7034
Blocpdb> 37 atoms in block 156
Block first atom: 7070
Blocpdb> 38 atoms in block 157
Block first atom: 7107
Blocpdb> 64 atoms in block 158
Block first atom: 7145
Blocpdb> 42 atoms in block 159
Block first atom: 7209
Blocpdb> 50 atoms in block 160
Block first atom: 7251
Blocpdb> 37 atoms in block 161
Block first atom: 7301
Blocpdb> 56 atoms in block 162
Block first atom: 7338
Blocpdb> 49 atoms in block 163
Block first atom: 7394
Blocpdb> 46 atoms in block 164
Block first atom: 7443
Blocpdb> 35 atoms in block 165
Block first atom: 7489
Blocpdb> 53 atoms in block 166
Block first atom: 7524
Blocpdb> 47 atoms in block 167
Block first atom: 7577
Blocpdb> 46 atoms in block 168
Block first atom: 7624
Blocpdb> 57 atoms in block 169
Block first atom: 7670
Blocpdb> 25 atoms in block 170
Block first atom: 7727
Blocpdb> 42 atoms in block 171
Block first atom: 7752
Blocpdb> 56 atoms in block 172
Block first atom: 7794
Blocpdb> 49 atoms in block 173
Block first atom: 7850
Blocpdb> 43 atoms in block 174
Block first atom: 7899
Blocpdb> 41 atoms in block 175
Block first atom: 7942
Blocpdb> 51 atoms in block 176
Block first atom: 7983
Blocpdb> 33 atoms in block 177
Block first atom: 8034
Blocpdb> 43 atoms in block 178
Block first atom: 8067
Blocpdb> 55 atoms in block 179
Block first atom: 8110
Blocpdb> 32 atoms in block 180
Block first atom: 8165
Blocpdb> 72 atoms in block 181
Block first atom: 8197
Blocpdb> 59 atoms in block 182
Block first atom: 8269
Blocpdb> 42 atoms in block 183
Block first atom: 8328
Blocpdb> 57 atoms in block 184
Block first atom: 8370
Blocpdb> 34 atoms in block 185
Block first atom: 8427
Blocpdb> 27 atoms in block 186
Block first atom: 8460
Blocpdb> 186 blocks.
Blocpdb> At most, 79 atoms in each of them.
Blocpdb> At least, 25 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> 6713628 matrix lines read.
Prepmat> Matrix order = 25461
Prepmat> Matrix trace = 14808000.0000
Prepmat> Last element read: 25461 25461 771.3636
Prepmat> 17392 lines saved.
Prepmat> 15044 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: 8487
RTB> Total mass = 8487.0000
RTB> Number of atoms found in matrix: 8487
RTB> Number of blocks = 186
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 523725.4168
RTB> 81702 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 = 1116
Diagstd> Nb of non-zero elements: 81702
Diagstd> Projected matrix trace = 523725.4168
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1116 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 523725.4168
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 8.7527592 11.6981497 12.5121362 16.2592648
17.4605027 18.1690350 20.3570319 21.7505871 22.4958044
26.1774463 27.5397659 28.5245606 29.2788135 30.3948987
32.1328643 33.1719961 35.3265906 35.7652713 37.0034866
37.4146666 40.3745475 41.0504801 42.4273799 43.6626251
46.7804142 47.9207950 49.4878960 50.7947272 51.8060878
53.4129374 54.8327680 57.2917548 58.7597695 59.7411112
62.4021390 62.5274097 64.6527705 65.3196817 65.7555155
66.5982769 68.4214256 69.1939662 69.3932355 69.7679506
71.7887097 74.3362205 76.4342623 77.1372119 77.6508008
79.8795287 80.6084523 81.3227075 82.3564080 83.0511581
83.7395809 86.6867764 86.7730251 88.2098172 90.4135296
92.1933652 92.7300190 93.6276563 94.5155259 94.9177230
95.6769904 99.2996636 99.7063814 101.2912399 102.1571020
102.9613788 104.7520542 105.4939612 106.2405212 107.2331468
109.0118944 109.5743908 111.3732354 112.1034731 112.8465402
113.8276073 115.2699024 117.2198102 117.9985757 118.1174780
119.4454600 120.5749785 121.2975393 122.9080111 123.8599568
125.1294092 127.0149268 128.5685806 130.2466269 130.6934241
131.7916885 132.5450944 134.1116837 135.4313532 136.6719331
137.1334948
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034307 0.0034325 0.0034328 0.0034335 0.0034351
0.0034351 321.2682228 371.4102351 384.1147744 437.8705462
453.7573287 462.8723200 489.9508423 506.4432325 515.0460298
555.5957556 569.8694853 579.9689746 587.5867814 598.6812140
615.5594462 625.4334186 645.4255341 649.4205723 660.5665887
664.2265336 690.0000371 695.7518995 707.3239876 717.5467500
742.7237500 751.7220467 763.9145380 773.9351946 781.6020308
793.6307955 804.1098188 821.9423215 832.4062303 839.3284192
857.8177302 858.6783226 873.1499836 877.6418217 880.5649074
886.1898604 898.2378258 903.2945561 904.5943043 907.0333662
920.0752623 936.2579500 949.3783408 953.7339642 956.9037351
970.5390796 974.9572469 979.2671698 985.4712950 989.6192321
993.7123143 1011.0478425 1011.5506870 1019.8909576 1032.5521425
1042.6657650 1045.6960190 1050.7450590 1055.7154026 1057.9592400
1062.1822341 1082.1044146 1084.3182257 1092.9020079 1097.5632638
1101.8753186 1111.4157690 1115.3446289 1119.2842088 1124.5008953
1133.7889596 1136.7103455 1146.0028520 1149.7536955 1153.5579182
1158.5614766 1165.8783644 1175.6980211 1179.5970094 1180.1911757
1186.8070130 1192.4052425 1195.9727256 1203.8860324 1208.5392019
1214.7166301 1223.8344144 1231.2966700 1239.3059157 1241.4297491
1246.6349296 1250.1931345 1257.5596314 1263.7317278 1269.5065585
1271.6484090
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 8487
Rtb_to_modes> Number of blocs = 186
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: 9.9811E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9916E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9931E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9973E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0006E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 8.753
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 11.70
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 12.51
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 16.26
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 17.46
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 18.17
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 20.36
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 21.75
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 22.50
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 26.18
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 27.54
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 28.52
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 29.28
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 30.39
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 32.13
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 33.17
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 35.33
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 35.77
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 37.00
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 37.41
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 40.37
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 41.05
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 42.43
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 43.66
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 46.78
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 47.92
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 49.49
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 50.79
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 51.81
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 53.41
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 54.83
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 57.29
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 58.76
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 59.74
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 62.40
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 62.53
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 64.65
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 65.32
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 65.76
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 66.60
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 68.42
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 69.19
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 69.39
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 69.77
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 71.79
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 74.34
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 76.43
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 77.14
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 77.65
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 79.88
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 80.61
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 81.32
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 82.36
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 83.05
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 83.74
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 86.69
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 86.77
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 88.21
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 90.41
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 92.19
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 92.73
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 93.63
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 94.52
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 94.92
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 95.68
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 99.30
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 99.71
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 101.3
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 102.2
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 103.0
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 104.8
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 105.5
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 106.2
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 107.2
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 109.0
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 109.6
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 111.4
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 112.1
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 112.8
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 113.8
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 115.3
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 117.2
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 118.0
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 118.1
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 119.4
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 120.6
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 121.3
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 122.9
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 123.9
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 125.1
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 127.0
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 128.6
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 130.2
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 130.7
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 131.8
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 132.5
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 134.1
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 135.4
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 136.7
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 137.1
Rtb_to_modes> 106 vectors, with 1116 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 1.00001 1.00000
1.00001 1.00001 1.00002 1.00002 0.99999
0.99999 1.00002 1.00000 0.99998 1.00002
1.00000 1.00001 0.99997 0.99998 1.00001
1.00001 1.00001 1.00000 1.00001 0.99999
1.00001 1.00000 0.99997 1.00002 1.00001
1.00000 0.99998 1.00000 0.99996 0.99999
1.00002 1.00000 1.00000 0.99997 1.00001
1.00001 0.99999 0.99999 1.00002 0.99999
1.00000 1.00000 1.00002 1.00002 0.99999
1.00000 1.00000 1.00000 1.00000 1.00000
0.99999 0.99999 1.00001 1.00002 0.99998
0.99999 1.00000 0.99999 1.00000 1.00001
0.99999 1.00001 1.00002 1.00001 1.00000
1.00000 0.99999 1.00002 1.00000 0.99999
1.00001 1.00002 0.99999 0.99997 0.99998
0.99997 1.00001 1.00000 0.99999 1.00000
1.00001 1.00000 0.99999 1.00000 1.00000
1.00001 0.99999 1.00000 1.00000 1.00002
1.00001 1.00001 1.00000 0.99998 1.00002
0.99999 0.99999 1.00000 1.00001 1.00000
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 152766 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00000 1.00001 1.00000
1.00001 1.00001 1.00002 1.00002 0.99999
0.99999 1.00002 1.00000 0.99998 1.00002
1.00000 1.00001 0.99997 0.99998 1.00001
1.00001 1.00001 1.00000 1.00001 0.99999
1.00001 1.00000 0.99997 1.00002 1.00001
1.00000 0.99998 1.00000 0.99996 0.99999
1.00002 1.00000 1.00000 0.99997 1.00001
1.00001 0.99999 0.99999 1.00002 0.99999
1.00000 1.00000 1.00002 1.00002 0.99999
1.00000 1.00000 1.00000 1.00000 1.00000
0.99999 0.99999 1.00001 1.00002 0.99998
0.99999 1.00000 0.99999 1.00000 1.00001
0.99999 1.00001 1.00002 1.00001 1.00000
1.00000 0.99999 1.00002 1.00000 0.99999
1.00001 1.00002 0.99999 0.99997 0.99998
0.99997 1.00001 1.00000 0.99999 1.00000
1.00001 1.00000 0.99999 1.00000 1.00000
1.00001 0.99999 1.00000 1.00000 1.00002
1.00001 1.00001 1.00000 0.99998 1.00002
0.99999 0.99999 1.00000 1.00001 1.00000
1.00000
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> 240226134522715038.eigenfacs
Openam> file on opening on unit 10:
240226134522715038.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240226134522715038.atom
Openam> file on opening on unit 11:
240226134522715038.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 = 557
First residue number = 2
Last residue number = 559
Number of atoms found = 8487
Mean number per residue = 15.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9811E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9916E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9931E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9973E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0006E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 8.753
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 11.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 12.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 16.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 17.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 18.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 20.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 21.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 22.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 26.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 27.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 28.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 29.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 30.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 32.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 33.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 35.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 35.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 37.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 37.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 40.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 41.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 42.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 43.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 46.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 47.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 49.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 50.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 51.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 53.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 54.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 57.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 58.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 59.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 62.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 62.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 64.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 65.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 65.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 66.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 68.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 69.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 69.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 69.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 71.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 74.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 76.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 77.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 77.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 79.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 80.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 81.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 82.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 83.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 83.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 86.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 86.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 88.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 90.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 92.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 92.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 93.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 94.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 94.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 95.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 99.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 99.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 101.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 102.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 103.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 104.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 105.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 106.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 107.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 109.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 109.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 111.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 112.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 112.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 113.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 115.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 117.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 118.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 118.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 119.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 120.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 121.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 122.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 123.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 125.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 127.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 128.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 130.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 130.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 131.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 132.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 134.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 135.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 136.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 137.1
Bfactors> 106 vectors, 25461 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 : 8.753000
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= 0.682 for 567 C-alpha atoms.
Bfactors> = 0.003 +/- 0.00
Bfactors> = 19.306 +/- 8.02
Bfactors> Shiftng-fct= 19.303
Bfactors> Scaling-fct= 2094.504
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240226134522715038 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=0
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=100
240226134522715038.eigenfacs
240226134522715038.atom
making animated gifs
11 models are in 240226134522715038.7.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 240226134522715038.7.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 240226134522715038.7.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 240226134522715038 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=0
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=100
240226134522715038.eigenfacs
240226134522715038.atom
making animated gifs
11 models are in 240226134522715038.8.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 240226134522715038.8.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 240226134522715038.8.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 240226134522715038 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=0
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=100
240226134522715038.eigenfacs
240226134522715038.atom
making animated gifs
11 models are in 240226134522715038.9.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 240226134522715038.9.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 240226134522715038.9.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 240226134522715038 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=0
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=100
240226134522715038.eigenfacs
240226134522715038.atom
making animated gifs
11 models are in 240226134522715038.10.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 240226134522715038.10.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 240226134522715038.10.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 240226134522715038 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=-20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=0
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=20
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=40
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=60
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=80
240226134522715038.eigenfacs
240226134522715038.atom
calculating perturbed structure for DQ=100
240226134522715038.eigenfacs
240226134522715038.atom
making animated gifs
11 models are in 240226134522715038.11.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 240226134522715038.11.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 240226134522715038.11.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
240226134522715038.10.pdb
240226134522715038.11.pdb
240226134522715038.7.pdb
240226134522715038.8.pdb
240226134522715038.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m43.567s
user 0m43.378s
sys 0m0.188s
../../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: 240226134522715038.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.
|
