*** ***
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 = 2401161745071321422.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 2401161745071321422.atom to be opened.
Openam> File opened: 2401161745071321422.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 = 338
First residue number = 1
Last residue number = 338
Number of atoms found = 5485
Mean number per residue = 16.2
Pdbmat> Coordinate statistics:
= 1.945809 +/- 13.040164 From: -28.130000 To: 31.254000
= 3.015322 +/- 7.645617 From: -18.661000 To: 26.560000
= 2.384580 +/- 14.716747 From: -26.378000 To: 36.800000
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 2.9550 % Filled.
Pdbmat> 4000804 non-zero elements.
Pdbmat> 440946 atom-atom interactions.
Pdbmat> Number per atom= 160.78 +/- 50.47
Maximum number = 258
Minimum number = 19
Pdbmat> Matrix trace = 8.818920E+06
Pdbmat> Larger element = 908.238
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
338 non-zero elements, NRBL set to 2
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 2401161745071321422.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 2
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 2401161745071321422.atom to be opened.
Openam> file on opening on unit 11:
2401161745071321422.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 5485 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 2 residue(s) per block.
Blocpdb> 338 residues.
Blocpdb> 34 atoms in block 1
Block first atom: 1
Blocpdb> 43 atoms in block 2
Block first atom: 35
Blocpdb> 31 atoms in block 3
Block first atom: 78
Blocpdb> 24 atoms in block 4
Block first atom: 109
Blocpdb> 36 atoms in block 5
Block first atom: 133
Blocpdb> 31 atoms in block 6
Block first atom: 169
Blocpdb> 42 atoms in block 7
Block first atom: 200
Blocpdb> 34 atoms in block 8
Block first atom: 242
Blocpdb> 29 atoms in block 9
Block first atom: 276
Blocpdb> 38 atoms in block 10
Block first atom: 305
Blocpdb> 28 atoms in block 11
Block first atom: 343
Blocpdb> 25 atoms in block 12
Block first atom: 371
Blocpdb> 44 atoms in block 13
Block first atom: 396
Blocpdb> 31 atoms in block 14
Block first atom: 440
Blocpdb> 38 atoms in block 15
Block first atom: 471
Blocpdb> 25 atoms in block 16
Block first atom: 509
Blocpdb> 31 atoms in block 17
Block first atom: 534
Blocpdb> 35 atoms in block 18
Block first atom: 565
Blocpdb> 35 atoms in block 19
Block first atom: 600
Blocpdb> 39 atoms in block 20
Block first atom: 635
Blocpdb> 37 atoms in block 21
Block first atom: 674
Blocpdb> 35 atoms in block 22
Block first atom: 711
Blocpdb> 37 atoms in block 23
Block first atom: 746
Blocpdb> 21 atoms in block 24
Block first atom: 783
Blocpdb> 22 atoms in block 25
Block first atom: 804
Blocpdb> 30 atoms in block 26
Block first atom: 826
Blocpdb> 40 atoms in block 27
Block first atom: 856
Blocpdb> 33 atoms in block 28
Block first atom: 896
Blocpdb> 32 atoms in block 29
Block first atom: 929
Blocpdb> 29 atoms in block 30
Block first atom: 961
Blocpdb> 18 atoms in block 31
Block first atom: 990
Blocpdb> 18 atoms in block 32
Block first atom: 1008
Blocpdb> 29 atoms in block 33
Block first atom: 1026
Blocpdb> 28 atoms in block 34
Block first atom: 1055
Blocpdb> 43 atoms in block 35
Block first atom: 1083
Blocpdb> 31 atoms in block 36
Block first atom: 1126
Blocpdb> 23 atoms in block 37
Block first atom: 1157
Blocpdb> 22 atoms in block 38
Block first atom: 1180
Blocpdb> 35 atoms in block 39
Block first atom: 1202
Blocpdb> 36 atoms in block 40
Block first atom: 1237
Blocpdb> 33 atoms in block 41
Block first atom: 1273
Blocpdb> 41 atoms in block 42
Block first atom: 1306
Blocpdb> 25 atoms in block 43
Block first atom: 1347
Blocpdb> 35 atoms in block 44
Block first atom: 1372
Blocpdb> 29 atoms in block 45
Block first atom: 1407
Blocpdb> 43 atoms in block 46
Block first atom: 1436
Blocpdb> 48 atoms in block 47
Block first atom: 1479
Blocpdb> 22 atoms in block 48
Block first atom: 1527
Blocpdb> 39 atoms in block 49
Block first atom: 1549
Blocpdb> 32 atoms in block 50
Block first atom: 1588
Blocpdb> 43 atoms in block 51
Block first atom: 1620
Blocpdb> 41 atoms in block 52
Block first atom: 1663
Blocpdb> 34 atoms in block 53
Block first atom: 1704
Blocpdb> 21 atoms in block 54
Block first atom: 1738
Blocpdb> 41 atoms in block 55
Block first atom: 1759
Blocpdb> 32 atoms in block 56
Block first atom: 1800
Blocpdb> 42 atoms in block 57
Block first atom: 1832
Blocpdb> 38 atoms in block 58
Block first atom: 1874
Blocpdb> 34 atoms in block 59
Block first atom: 1912
Blocpdb> 14 atoms in block 60
Block first atom: 1946
Blocpdb> 27 atoms in block 61
Block first atom: 1960
Blocpdb> 35 atoms in block 62
Block first atom: 1987
Blocpdb> 22 atoms in block 63
Block first atom: 2022
Blocpdb> 31 atoms in block 64
Block first atom: 2044
Blocpdb> 36 atoms in block 65
Block first atom: 2075
Blocpdb> 32 atoms in block 66
Block first atom: 2111
Blocpdb> 31 atoms in block 67
Block first atom: 2143
Blocpdb> 32 atoms in block 68
Block first atom: 2174
Blocpdb> 35 atoms in block 69
Block first atom: 2206
Blocpdb> 24 atoms in block 70
Block first atom: 2241
Blocpdb> 32 atoms in block 71
Block first atom: 2265
Blocpdb> 29 atoms in block 72
Block first atom: 2297
Blocpdb> 24 atoms in block 73
Block first atom: 2326
Blocpdb> 38 atoms in block 74
Block first atom: 2350
Blocpdb> 21 atoms in block 75
Block first atom: 2388
Blocpdb> 43 atoms in block 76
Block first atom: 2409
Blocpdb> 28 atoms in block 77
Block first atom: 2452
Blocpdb> 29 atoms in block 78
Block first atom: 2480
Blocpdb> 40 atoms in block 79
Block first atom: 2509
Blocpdb> 33 atoms in block 80
Block first atom: 2549
Blocpdb> 38 atoms in block 81
Block first atom: 2582
Blocpdb> 37 atoms in block 82
Block first atom: 2620
Blocpdb> 33 atoms in block 83
Block first atom: 2657
Blocpdb> 35 atoms in block 84
Block first atom: 2690
Blocpdb> 29 atoms in block 85
Block first atom: 2725
Blocpdb> 22 atoms in block 86
Block first atom: 2754
Blocpdb> 35 atoms in block 87
Block first atom: 2776
Blocpdb> 25 atoms in block 88
Block first atom: 2811
Blocpdb> 31 atoms in block 89
Block first atom: 2836
Blocpdb> 29 atoms in block 90
Block first atom: 2867
Blocpdb> 36 atoms in block 91
Block first atom: 2896
Blocpdb> 36 atoms in block 92
Block first atom: 2932
Blocpdb> 39 atoms in block 93
Block first atom: 2968
Blocpdb> 38 atoms in block 94
Block first atom: 3007
Blocpdb> 38 atoms in block 95
Block first atom: 3045
Blocpdb> 36 atoms in block 96
Block first atom: 3083
Blocpdb> 41 atoms in block 97
Block first atom: 3119
Blocpdb> 30 atoms in block 98
Block first atom: 3160
Blocpdb> 43 atoms in block 99
Block first atom: 3190
Blocpdb> 35 atoms in block 100
Block first atom: 3233
Blocpdb> 39 atoms in block 101
Block first atom: 3268
Blocpdb> 45 atoms in block 102
Block first atom: 3307
Blocpdb> 31 atoms in block 103
Block first atom: 3352
Blocpdb> 33 atoms in block 104
Block first atom: 3383
Blocpdb> 36 atoms in block 105
Block first atom: 3416
Blocpdb> 24 atoms in block 106
Block first atom: 3452
Blocpdb> 36 atoms in block 107
Block first atom: 3476
Blocpdb> 33 atoms in block 108
Block first atom: 3512
Blocpdb> 31 atoms in block 109
Block first atom: 3545
Blocpdb> 31 atoms in block 110
Block first atom: 3576
Blocpdb> 34 atoms in block 111
Block first atom: 3607
Blocpdb> 38 atoms in block 112
Block first atom: 3641
Blocpdb> 30 atoms in block 113
Block first atom: 3679
Blocpdb> 31 atoms in block 114
Block first atom: 3709
Blocpdb> 39 atoms in block 115
Block first atom: 3740
Blocpdb> 24 atoms in block 116
Block first atom: 3779
Blocpdb> 35 atoms in block 117
Block first atom: 3803
Blocpdb> 36 atoms in block 118
Block first atom: 3838
Blocpdb> 32 atoms in block 119
Block first atom: 3874
Blocpdb> 25 atoms in block 120
Block first atom: 3906
Blocpdb> 27 atoms in block 121
Block first atom: 3931
Blocpdb> 27 atoms in block 122
Block first atom: 3958
Blocpdb> 31 atoms in block 123
Block first atom: 3985
Blocpdb> 35 atoms in block 124
Block first atom: 4016
Blocpdb> 34 atoms in block 125
Block first atom: 4051
Blocpdb> 35 atoms in block 126
Block first atom: 4085
Blocpdb> 39 atoms in block 127
Block first atom: 4120
Blocpdb> 39 atoms in block 128
Block first atom: 4159
Blocpdb> 30 atoms in block 129
Block first atom: 4198
Blocpdb> 39 atoms in block 130
Block first atom: 4228
Blocpdb> 39 atoms in block 131
Block first atom: 4267
Blocpdb> 31 atoms in block 132
Block first atom: 4306
Blocpdb> 33 atoms in block 133
Block first atom: 4337
Blocpdb> 34 atoms in block 134
Block first atom: 4370
Blocpdb> 28 atoms in block 135
Block first atom: 4404
Blocpdb> 32 atoms in block 136
Block first atom: 4432
Blocpdb> 31 atoms in block 137
Block first atom: 4464
Blocpdb> 28 atoms in block 138
Block first atom: 4495
Blocpdb> 36 atoms in block 139
Block first atom: 4523
Blocpdb> 36 atoms in block 140
Block first atom: 4559
Blocpdb> 44 atoms in block 141
Block first atom: 4595
Blocpdb> 38 atoms in block 142
Block first atom: 4639
Blocpdb> 30 atoms in block 143
Block first atom: 4677
Blocpdb> 38 atoms in block 144
Block first atom: 4707
Blocpdb> 26 atoms in block 145
Block first atom: 4745
Blocpdb> 22 atoms in block 146
Block first atom: 4771
Blocpdb> 28 atoms in block 147
Block first atom: 4793
Blocpdb> 21 atoms in block 148
Block first atom: 4821
Blocpdb> 23 atoms in block 149
Block first atom: 4842
Blocpdb> 14 atoms in block 150
Block first atom: 4865
Blocpdb> 26 atoms in block 151
Block first atom: 4879
Blocpdb> 28 atoms in block 152
Block first atom: 4905
Blocpdb> 41 atoms in block 153
Block first atom: 4933
Blocpdb> 43 atoms in block 154
Block first atom: 4974
Blocpdb> 27 atoms in block 155
Block first atom: 5017
Blocpdb> 25 atoms in block 156
Block first atom: 5044
Blocpdb> 40 atoms in block 157
Block first atom: 5069
Blocpdb> 43 atoms in block 158
Block first atom: 5109
Blocpdb> 28 atoms in block 159
Block first atom: 5152
Blocpdb> 25 atoms in block 160
Block first atom: 5180
Blocpdb> 33 atoms in block 161
Block first atom: 5205
Blocpdb> 33 atoms in block 162
Block first atom: 5238
Blocpdb> 19 atoms in block 163
Block first atom: 5271
Blocpdb> 30 atoms in block 164
Block first atom: 5290
Blocpdb> 23 atoms in block 165
Block first atom: 5320
Blocpdb> 34 atoms in block 166
Block first atom: 5343
Blocpdb> 31 atoms in block 167
Block first atom: 5377
Blocpdb> 36 atoms in block 168
Block first atom: 5408
Blocpdb> 42 atoms in block 169
Block first atom: 5443
Blocpdb> 169 blocks.
Blocpdb> At most, 48 atoms in each of them.
Blocpdb> At least, 14 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> 4000973 matrix lines read.
Prepmat> Matrix order = 16455
Prepmat> Matrix trace = 8818920.0000
Prepmat> Last element read: 16455 16455 234.4017
Prepmat> 14366 lines saved.
Prepmat> 12161 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: 5485
RTB> Total mass = 5485.0000
RTB> Number of atoms found in matrix: 5485
RTB> Number of blocks = 169
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 459534.1827
RTB> 76809 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 = 1014
Diagstd> Nb of non-zero elements: 76809
Diagstd> Projected matrix trace = 459534.1827
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1014 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 459534.1827
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 2.9666202 4.1657862 8.8083879 10.9898096
12.6132511 14.7030146 16.3230843 17.2102115 18.8428485
21.9762264 23.6735379 24.0251833 27.9097683 28.4161872
29.2491210 30.1753395 32.2153803 35.0531050 35.9408695
37.3549835 38.7405131 40.1834991 41.0249394 42.9141115
46.0392469 47.4272694 49.1054908 50.7045090 51.8768025
52.4888166 54.4912194 55.2983511 55.5869336 58.5639025
59.6013672 60.8868898 62.0995046 63.8466658 65.0541790
66.5897483 68.2281481 69.7547658 70.4795124 71.6680098
73.1650027 74.6688710 76.5362655 77.6995924 79.7366374
81.2493680 81.8926778 83.5673103 85.3907387 87.1652853
87.7735180 88.9190718 90.2523271 91.0410994 91.9937162
94.0838687 95.0589503 95.8420747 96.5756669 98.4795641
99.8586507 100.9964040 101.7239164 102.0138485 103.7268260
105.6700984 107.6084675 108.1100728 109.9734677 110.4844131
111.9376080 112.5669989 113.6902099 114.8319064 115.1544334
116.5948949 117.3065229 118.5317147 119.7520533 121.1263169
122.6080666 124.2633360 125.0617896 125.9139315 128.4666189
130.4313291 130.9791158 132.5949076 133.4825216 133.9622481
135.5391354 136.5360170 136.8841994 137.9677640 138.7919627
140.9679261
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034315 0.0034322 0.0034339 0.0034346 0.0034353
0.0034383 187.0364524 221.6377697 322.2875250 359.9899393
385.6637341 416.3882588 438.7290499 450.4933493 471.3771843
509.0633611 528.3562670 532.2658898 573.6848695 578.8661875
587.2887608 596.5149913 616.3493060 642.9223551 651.0128639
663.6965421 675.8930250 688.3655954 695.5354253 711.3696668
736.8165733 747.8411193 760.9573366 773.2475825 782.1352874
786.7353613 801.6015415 807.5164366 809.6207658 831.0177203
838.3461834 847.3389596 855.7351044 867.6895986 875.8563449
886.1331161 896.9682527 906.9476560 911.6470391 919.3014654
928.8529759 938.3504631 950.0116128 957.2043210 969.6706233
978.8255023 982.6928958 992.6896468 1003.4613872 1013.8344824
1017.3655631 1023.9829859 1031.6312392 1036.1294718 1041.5361826
1053.3018907 1058.7460118 1063.0982018 1067.1590169 1077.6266895
1085.1458829 1091.3102537 1095.2337454 1096.7934446 1105.9635777
1116.2753542 1126.4670776 1129.0894780 1138.7784499 1141.4208116
1148.9028094 1152.1282459 1157.8620359 1163.6612370 1165.2942719
1172.5599275 1176.1327985 1182.2588232 1188.3291885 1195.1283157
1202.4161543 1210.5055487 1214.3883709 1218.5186272 1230.8083315
1240.1843313 1242.7858718 1250.4280367 1254.6063502 1256.8588102
1264.2344942 1268.8751584 1270.4920165 1275.5106618 1279.3148435
1289.3043131
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 5485
Rtb_to_modes> Number of blocs = 169
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: 9.9855E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9900E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9998E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0008E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0025E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 2.967
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 4.166
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.808
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 10.99
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 12.61
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 14.70
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 16.32
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 17.21
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 18.84
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 21.98
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 23.67
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 24.03
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 27.91
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 28.42
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 29.25
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 30.18
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 32.22
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 35.05
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 35.94
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 37.35
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 38.74
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 40.18
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 41.02
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 42.91
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 46.04
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 47.43
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 49.11
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 50.70
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 51.88
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 52.49
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 54.49
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 55.30
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 55.59
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 58.56
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 59.60
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 60.89
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 62.10
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 63.85
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 65.05
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 66.59
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 68.23
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 69.75
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 70.48
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 71.67
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 73.17
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 74.67
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 76.54
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 77.70
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 79.74
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 81.25
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 81.89
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 83.57
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 85.39
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 87.17
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 87.77
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 88.92
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 90.25
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 91.04
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 91.99
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 94.08
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 95.06
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 95.84
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 96.58
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 98.48
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 99.86
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 101.0
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 101.7
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 102.0
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 103.7
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 105.7
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 107.6
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 108.1
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 110.0
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 110.5
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 111.9
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 112.6
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 113.7
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 114.8
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 115.2
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 116.6
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 117.3
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 118.5
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 119.8
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 121.1
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 122.6
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 124.3
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 125.1
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 125.9
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 128.5
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 130.4
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 131.0
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 132.6
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 133.5
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 134.0
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 135.5
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 136.5
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 136.9
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 138.0
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 138.8
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 141.0
Rtb_to_modes> 106 vectors, with 1014 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 1.00001 0.99999
1.00000 0.99999 0.99999 0.99999 1.00000
1.00001 1.00000 0.99999 1.00003 0.99998
1.00002 1.00001 0.99998 0.99997 0.99999
1.00001 0.99999 1.00002 1.00002 1.00000
1.00004 0.99997 1.00000 0.99996 0.99999
1.00000 0.99999 1.00001 1.00000 1.00001
0.99998 1.00000 1.00002 1.00002 1.00001
1.00003 0.99999 1.00000 1.00001 1.00000
0.99996 1.00001 1.00001 1.00001 0.99999
1.00002 1.00001 1.00000 1.00001 1.00000
1.00002 0.99999 1.00000 0.99998 1.00000
0.99997 1.00001 1.00001 0.99999 0.99997
1.00001 1.00001 1.00001 1.00003 0.99997
1.00002 1.00000 1.00003 1.00001 0.99998
0.99999 0.99998 1.00001 1.00001 1.00001
1.00001 1.00001 1.00001 0.99998 1.00000
0.99997 0.99998 1.00000 0.99998 1.00000
0.99999 0.99999 0.99998 1.00000 1.00000
0.99999 1.00001 0.99999 0.99999 0.99999
1.00000 0.99999 1.00000 0.99999 1.00001
1.00002
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 98730 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00000 1.00001 0.99999
1.00000 0.99999 0.99999 0.99999 1.00000
1.00001 1.00000 0.99999 1.00003 0.99998
1.00002 1.00001 0.99998 0.99997 0.99999
1.00001 0.99999 1.00002 1.00002 1.00000
1.00004 0.99997 1.00000 0.99996 0.99999
1.00000 0.99999 1.00001 1.00000 1.00001
0.99998 1.00000 1.00002 1.00002 1.00001
1.00003 0.99999 1.00000 1.00001 1.00000
0.99996 1.00001 1.00001 1.00001 0.99999
1.00002 1.00001 1.00000 1.00001 1.00000
1.00002 0.99999 1.00000 0.99998 1.00000
0.99997 1.00001 1.00001 0.99999 0.99997
1.00001 1.00001 1.00001 1.00003 0.99997
1.00002 1.00000 1.00003 1.00001 0.99998
0.99999 0.99998 1.00001 1.00001 1.00001
1.00001 1.00001 1.00001 0.99998 1.00000
0.99997 0.99998 1.00000 0.99998 1.00000
0.99999 0.99999 0.99998 1.00000 1.00000
0.99999 1.00001 0.99999 0.99999 0.99999
1.00000 0.99999 1.00000 0.99999 1.00001
1.00002
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> 2401161745071321422.eigenfacs
Openam> file on opening on unit 10:
2401161745071321422.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401161745071321422.atom
Openam> file on opening on unit 11:
2401161745071321422.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 = 338
First residue number = 1
Last residue number = 338
Number of atoms found = 5485
Mean number per residue = 16.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9855E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9900E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9998E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0008E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0025E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 2.967
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 4.166
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.808
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 10.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 12.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 14.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 16.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 17.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 18.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 21.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 23.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 24.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 27.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 28.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 29.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 30.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 32.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 35.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 35.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 37.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 38.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 40.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 41.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 42.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 46.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 47.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 49.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 50.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 51.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 52.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 54.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 55.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 55.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 58.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 59.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 60.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 62.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 63.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 65.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 66.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 68.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 69.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 70.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 71.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 73.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 74.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 76.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 77.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 79.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 81.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 81.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 83.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 85.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 87.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 87.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 88.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 90.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 91.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 91.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 94.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 95.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 95.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 96.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 98.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 99.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 101.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 101.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 102.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 103.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 105.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 107.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 108.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 110.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 110.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 111.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 112.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 113.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 114.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 115.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 116.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 117.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 118.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 119.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 121.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 122.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 124.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 125.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 125.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 128.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 130.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 131.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 132.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 133.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 134.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 135.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 136.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 136.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 138.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 138.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 141.0
Bfactors> 106 vectors, 16455 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 : 2.967000
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= -0.439 for 338 C-alpha atoms.
Bfactors> = 0.006 +/- 0.01
Bfactors> = 90.471 +/- 10.40
Bfactors> Shiftng-fct= 90.465
Bfactors> Scaling-fct= 1842.569
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401161745071321422 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=0
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=100
2401161745071321422.eigenfacs
2401161745071321422.atom
making animated gifs
11 models are in 2401161745071321422.7.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 2401161745071321422.7.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 2401161745071321422.7.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 2401161745071321422 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=0
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=100
2401161745071321422.eigenfacs
2401161745071321422.atom
making animated gifs
11 models are in 2401161745071321422.8.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 2401161745071321422.8.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 2401161745071321422.8.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 2401161745071321422 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=0
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=100
2401161745071321422.eigenfacs
2401161745071321422.atom
making animated gifs
11 models are in 2401161745071321422.9.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 2401161745071321422.9.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 2401161745071321422.9.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 2401161745071321422 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=0
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=100
2401161745071321422.eigenfacs
2401161745071321422.atom
making animated gifs
11 models are in 2401161745071321422.10.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 2401161745071321422.10.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 2401161745071321422.10.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 2401161745071321422 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=-20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=0
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=20
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=40
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=60
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=80
2401161745071321422.eigenfacs
2401161745071321422.atom
calculating perturbed structure for DQ=100
2401161745071321422.eigenfacs
2401161745071321422.atom
making animated gifs
11 models are in 2401161745071321422.11.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 2401161745071321422.11.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 2401161745071321422.11.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
2401161745071321422.10.pdb
2401161745071321422.11.pdb
2401161745071321422.7.pdb
2401161745071321422.8.pdb
2401161745071321422.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m25.634s
user 0m25.521s
sys 0m0.112s
../../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: 2401161745071321422.Chkmod.res: No such file or directory
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
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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