*** vkaushik@ichf.edu.pl ***
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 = 2404041302472317093.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 2404041302472317093.atom to be opened.
Openam> File opened: 2404041302472317093.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 = 567
First residue number = 417
Last residue number = 1001
Number of atoms found = 4335
Mean number per residue = 7.6
Pdbmat> Coordinate statistics:
= 166.166226 +/- 14.659763 From: 122.766000 To: 200.165000
= 185.496596 +/- 18.761668 From: 135.061000 To: 220.412000
= 172.908466 +/- 27.835305 From: 113.294000 To: 219.370000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 1.7716 % Filled.
Pdbmat> 1498285 non-zero elements.
Pdbmat> 163615 atom-atom interactions.
Pdbmat> Number per atom= 75.49 +/- 19.68
Maximum number = 124
Minimum number = 19
Pdbmat> Matrix trace = 3.272300E+06
Pdbmat> Larger element = 481.132
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
567 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 = 2404041302472317093.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 2404041302472317093.atom to be opened.
Openam> file on opening on unit 11:
2404041302472317093.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4335 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> 567 residues.
Blocpdb> 19 atoms in block 1
Block first atom: 1
Blocpdb> 27 atoms in block 2
Block first atom: 20
Blocpdb> 23 atoms in block 3
Block first atom: 47
Blocpdb> 23 atoms in block 4
Block first atom: 70
Blocpdb> 22 atoms in block 5
Block first atom: 93
Blocpdb> 22 atoms in block 6
Block first atom: 115
Blocpdb> 19 atoms in block 7
Block first atom: 137
Blocpdb> 24 atoms in block 8
Block first atom: 156
Blocpdb> 30 atoms in block 9
Block first atom: 180
Blocpdb> 22 atoms in block 10
Block first atom: 210
Blocpdb> 19 atoms in block 11
Block first atom: 232
Blocpdb> 19 atoms in block 12
Block first atom: 251
Blocpdb> 20 atoms in block 13
Block first atom: 270
Blocpdb> 27 atoms in block 14
Block first atom: 290
Blocpdb> 26 atoms in block 15
Block first atom: 317
Blocpdb> 30 atoms in block 16
Block first atom: 343
Blocpdb> 24 atoms in block 17
Block first atom: 373
Blocpdb> 24 atoms in block 18
Block first atom: 397
Blocpdb> 26 atoms in block 19
Block first atom: 421
Blocpdb> 24 atoms in block 20
Block first atom: 447
Blocpdb> 28 atoms in block 21
Block first atom: 471
Blocpdb> 15 atoms in block 22
Block first atom: 499
Blocpdb> 20 atoms in block 23
Block first atom: 514
Blocpdb> 19 atoms in block 24
Block first atom: 534
Blocpdb> 24 atoms in block 25
Block first atom: 553
Blocpdb> 29 atoms in block 26
Block first atom: 577
Blocpdb> 20 atoms in block 27
Block first atom: 606
Blocpdb> 19 atoms in block 28
Block first atom: 626
Blocpdb> 25 atoms in block 29
Block first atom: 645
Blocpdb> 26 atoms in block 30
Block first atom: 670
Blocpdb> 27 atoms in block 31
Block first atom: 696
Blocpdb> 29 atoms in block 32
Block first atom: 723
Blocpdb> 22 atoms in block 33
Block first atom: 752
Blocpdb> 28 atoms in block 34
Block first atom: 774
Blocpdb> 28 atoms in block 35
Block first atom: 802
Blocpdb> 24 atoms in block 36
Block first atom: 830
Blocpdb> 21 atoms in block 37
Block first atom: 854
Blocpdb> 29 atoms in block 38
Block first atom: 875
Blocpdb> 20 atoms in block 39
Block first atom: 904
Blocpdb> 23 atoms in block 40
Block first atom: 924
Blocpdb> 24 atoms in block 41
Block first atom: 947
Blocpdb> 27 atoms in block 42
Block first atom: 971
Blocpdb> 19 atoms in block 43
Block first atom: 998
Blocpdb> 19 atoms in block 44
Block first atom: 1017
Blocpdb> 22 atoms in block 45
Block first atom: 1036
Blocpdb> 27 atoms in block 46
Block first atom: 1058
Blocpdb> 23 atoms in block 47
Block first atom: 1085
Blocpdb> 23 atoms in block 48
Block first atom: 1108
Blocpdb> 22 atoms in block 49
Block first atom: 1131
Blocpdb> 21 atoms in block 50
Block first atom: 1153
Blocpdb> 16 atoms in block 51
Block first atom: 1174
Blocpdb> 22 atoms in block 52
Block first atom: 1190
Blocpdb> 27 atoms in block 53
Block first atom: 1212
Blocpdb> 21 atoms in block 54
Block first atom: 1239
Blocpdb> 25 atoms in block 55
Block first atom: 1260
Blocpdb> 23 atoms in block 56
Block first atom: 1285
Blocpdb> 16 atoms in block 57
Block first atom: 1308
Blocpdb> 21 atoms in block 58
Block first atom: 1324
Blocpdb> 21 atoms in block 59
Block first atom: 1345
Blocpdb> 26 atoms in block 60
Block first atom: 1366
Blocpdb> 24 atoms in block 61
Block first atom: 1392
Blocpdb> 23 atoms in block 62
Block first atom: 1416
Blocpdb> 28 atoms in block 63
Block first atom: 1439
Blocpdb> 12 atoms in block 64
Block first atom: 1467
Blocpdb> 21 atoms in block 65
Block first atom: 1479
Blocpdb> 21 atoms in block 66
Block first atom: 1500
Blocpdb> 20 atoms in block 67
Block first atom: 1521
Blocpdb> 23 atoms in block 68
Block first atom: 1541
Blocpdb> 27 atoms in block 69
Block first atom: 1564
Blocpdb> 23 atoms in block 70
Block first atom: 1591
Blocpdb> 24 atoms in block 71
Block first atom: 1614
Blocpdb> 32 atoms in block 72
Block first atom: 1638
Blocpdb> 18 atoms in block 73
Block first atom: 1670
Blocpdb> 24 atoms in block 74
Block first atom: 1688
Blocpdb> 20 atoms in block 75
Block first atom: 1712
Blocpdb> 22 atoms in block 76
Block first atom: 1732
Blocpdb> 22 atoms in block 77
Block first atom: 1754
Blocpdb> 27 atoms in block 78
Block first atom: 1776
Blocpdb> 27 atoms in block 79
Block first atom: 1803
Blocpdb> 18 atoms in block 80
Block first atom: 1830
Blocpdb> 20 atoms in block 81
Block first atom: 1848
Blocpdb> 21 atoms in block 82
Block first atom: 1868
Blocpdb> 25 atoms in block 83
Block first atom: 1889
Blocpdb> 22 atoms in block 84
Block first atom: 1914
Blocpdb> 21 atoms in block 85
Block first atom: 1936
Blocpdb> 23 atoms in block 86
Block first atom: 1957
Blocpdb> 23 atoms in block 87
Block first atom: 1980
Blocpdb> 23 atoms in block 88
Block first atom: 2003
Blocpdb> 20 atoms in block 89
Block first atom: 2026
Blocpdb> 20 atoms in block 90
Block first atom: 2046
Blocpdb> 25 atoms in block 91
Block first atom: 2066
Blocpdb> 23 atoms in block 92
Block first atom: 2091
Blocpdb> 22 atoms in block 93
Block first atom: 2114
Blocpdb> 27 atoms in block 94
Block first atom: 2136
Blocpdb> 28 atoms in block 95
Block first atom: 2163
Blocpdb> 6 atoms in block 96
Block first atom: 2191
Blocpdb> 25 atoms in block 97
Block first atom: 2197
Blocpdb> 26 atoms in block 98
Block first atom: 2222
Blocpdb> 25 atoms in block 99
Block first atom: 2248
Blocpdb> 24 atoms in block 100
Block first atom: 2273
Blocpdb> 25 atoms in block 101
Block first atom: 2297
Blocpdb> 22 atoms in block 102
Block first atom: 2322
Blocpdb> 23 atoms in block 103
Block first atom: 2344
Blocpdb> 24 atoms in block 104
Block first atom: 2367
Blocpdb> 30 atoms in block 105
Block first atom: 2391
Blocpdb> 18 atoms in block 106
Block first atom: 2421
Blocpdb> 26 atoms in block 107
Block first atom: 2439
Blocpdb> 23 atoms in block 108
Block first atom: 2465
Blocpdb> 17 atoms in block 109
Block first atom: 2488
Blocpdb> 24 atoms in block 110
Block first atom: 2505
Blocpdb> 24 atoms in block 111
Block first atom: 2529
Blocpdb> 30 atoms in block 112
Block first atom: 2553
Blocpdb> 25 atoms in block 113
Block first atom: 2583
Blocpdb> 20 atoms in block 114
Block first atom: 2608
Blocpdb> 20 atoms in block 115
Block first atom: 2628
Blocpdb> 23 atoms in block 116
Block first atom: 2648
Blocpdb> 31 atoms in block 117
Block first atom: 2671
Blocpdb> 17 atoms in block 118
Block first atom: 2702
Blocpdb> 25 atoms in block 119
Block first atom: 2719
Blocpdb> 19 atoms in block 120
Block first atom: 2744
Blocpdb> 22 atoms in block 121
Block first atom: 2763
Blocpdb> 29 atoms in block 122
Block first atom: 2785
Blocpdb> 25 atoms in block 123
Block first atom: 2814
Blocpdb> 27 atoms in block 124
Block first atom: 2839
Blocpdb> 27 atoms in block 125
Block first atom: 2866
Blocpdb> 25 atoms in block 126
Block first atom: 2893
Blocpdb> 30 atoms in block 127
Block first atom: 2918
Blocpdb> 18 atoms in block 128
Block first atom: 2948
Blocpdb> 26 atoms in block 129
Block first atom: 2966
Blocpdb> 30 atoms in block 130
Block first atom: 2992
Blocpdb> 21 atoms in block 131
Block first atom: 3022
Blocpdb> 21 atoms in block 132
Block first atom: 3043
Blocpdb> 24 atoms in block 133
Block first atom: 3064
Blocpdb> 23 atoms in block 134
Block first atom: 3088
Blocpdb> 26 atoms in block 135
Block first atom: 3111
Blocpdb> 28 atoms in block 136
Block first atom: 3137
Blocpdb> 21 atoms in block 137
Block first atom: 3165
Blocpdb> 23 atoms in block 138
Block first atom: 3186
Blocpdb> 15 atoms in block 139
Block first atom: 3209
Blocpdb> 19 atoms in block 140
Block first atom: 3224
Blocpdb> 26 atoms in block 141
Block first atom: 3243
Blocpdb> 24 atoms in block 142
Block first atom: 3269
Blocpdb> 25 atoms in block 143
Block first atom: 3293
Blocpdb> 23 atoms in block 144
Block first atom: 3318
Blocpdb> 20 atoms in block 145
Block first atom: 3341
Blocpdb> 23 atoms in block 146
Block first atom: 3361
Blocpdb> 13 atoms in block 147
Block first atom: 3384
Blocpdb> 19 atoms in block 148
Block first atom: 3397
Blocpdb> 19 atoms in block 149
Block first atom: 3416
Blocpdb> 28 atoms in block 150
Block first atom: 3435
Blocpdb> 16 atoms in block 151
Block first atom: 3463
Blocpdb> 27 atoms in block 152
Block first atom: 3479
Blocpdb> 19 atoms in block 153
Block first atom: 3506
Blocpdb> 23 atoms in block 154
Block first atom: 3525
Blocpdb> 21 atoms in block 155
Block first atom: 3548
Blocpdb> 17 atoms in block 156
Block first atom: 3569
Blocpdb> 20 atoms in block 157
Block first atom: 3586
Blocpdb> 27 atoms in block 158
Block first atom: 3606
Blocpdb> 17 atoms in block 159
Block first atom: 3633
Blocpdb> 23 atoms in block 160
Block first atom: 3650
Blocpdb> 23 atoms in block 161
Block first atom: 3673
Blocpdb> 22 atoms in block 162
Block first atom: 3696
Blocpdb> 18 atoms in block 163
Block first atom: 3718
Blocpdb> 21 atoms in block 164
Block first atom: 3736
Blocpdb> 24 atoms in block 165
Block first atom: 3757
Blocpdb> 20 atoms in block 166
Block first atom: 3781
Blocpdb> 24 atoms in block 167
Block first atom: 3801
Blocpdb> 23 atoms in block 168
Block first atom: 3825
Blocpdb> 22 atoms in block 169
Block first atom: 3848
Blocpdb> 21 atoms in block 170
Block first atom: 3870
Blocpdb> 21 atoms in block 171
Block first atom: 3891
Blocpdb> 20 atoms in block 172
Block first atom: 3912
Blocpdb> 25 atoms in block 173
Block first atom: 3932
Blocpdb> 22 atoms in block 174
Block first atom: 3957
Blocpdb> 17 atoms in block 175
Block first atom: 3979
Blocpdb> 22 atoms in block 176
Block first atom: 3996
Blocpdb> 24 atoms in block 177
Block first atom: 4018
Blocpdb> 25 atoms in block 178
Block first atom: 4042
Blocpdb> 26 atoms in block 179
Block first atom: 4067
Blocpdb> 28 atoms in block 180
Block first atom: 4093
Blocpdb> 20 atoms in block 181
Block first atom: 4121
Blocpdb> 20 atoms in block 182
Block first atom: 4141
Blocpdb> 22 atoms in block 183
Block first atom: 4161
Blocpdb> 25 atoms in block 184
Block first atom: 4183
Blocpdb> 21 atoms in block 185
Block first atom: 4208
Blocpdb> 25 atoms in block 186
Block first atom: 4229
Blocpdb> 18 atoms in block 187
Block first atom: 4254
Blocpdb> 25 atoms in block 188
Block first atom: 4272
Blocpdb> 21 atoms in block 189
Block first atom: 4297
Blocpdb> 18 atoms in block 190
Block first atom: 4317
Blocpdb> 190 blocks.
Blocpdb> At most, 32 atoms in each of them.
Blocpdb> At least, 6 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> 1498475 matrix lines read.
Prepmat> Matrix order = 13005
Prepmat> Matrix trace = 3272300.0000
Prepmat> Last element read: 13005 13005 33.5148
Prepmat> 18146 lines saved.
Prepmat> 16516 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: 4335
RTB> Total mass = 4335.0000
RTB> Number of atoms found in matrix: 4335
RTB> Number of blocks = 190
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 220073.2855
RTB> 55794 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 = 1140
Diagstd> Nb of non-zero elements: 55794
Diagstd> Projected matrix trace = 220073.2855
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1140 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 220073.2855
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 6 zero-eigenvalues, that is, below or equal to: 0.0000000
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0525751 0.0764643 0.1104601 0.2771946
0.3357701 0.3580198 0.6448283 0.8159133 0.8736696
1.0409643 1.6680836 1.7876764 2.2555683 2.7039932
3.1177242 3.4794279 3.8170524 4.1041657 4.5164994
5.2100740 5.5341244 5.6850284 6.3628824 6.8535526
7.1920718 7.4794567 7.7408924 7.8630001 8.3734762
9.8457759 11.1155204 11.5166291 11.8116366 12.0374897
12.4998840 13.6490613 13.8145481 14.1748381 14.5295985
14.8530592 15.5097041 16.5432985 16.5857871 16.8287203
17.2646938 17.5496759 18.4274489 18.9034801 19.4640548
19.7850493 20.2030121 20.5082496 20.8069528 20.9198999
21.4396887 22.0548379 22.4581045 22.9751005 23.4236132
23.6768085 24.0852391 24.9521953 25.1353976 25.4574870
25.8247236 26.0580928 26.6863679 26.9664409 27.1830232
28.0585457 28.5019223 29.1491023 29.5163291 29.6339826
30.3679286 30.6636404 31.3813318 31.8219894 32.2467549
32.5883108 32.9810255 33.5473905 33.7247896 34.4017150
34.8106888 34.8737911 35.4644163 35.6264365 36.3269616
36.8587128 37.5180865 37.6812495 38.4962620 39.1203593
39.6316940 39.9206027 40.0977738 40.5948911 41.3043328
41.5963035
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034330 0.0034341 0.0034342 0.0034342 0.0034345
0.0034347 24.8991908 30.0278830 36.0909217 57.1725668
62.9239936 64.9753773 87.2001660 98.0883190 101.5006663
110.7932213 140.2504272 145.1910119 163.0884743 178.5657168
191.7406210 202.5579082 212.1579658 219.9924228 230.7789849
247.8661527 255.4581350 258.9176164 273.9190450 284.2844836
291.2207314 296.9821228 302.1278750 304.5014883 314.2303826
340.7377521 362.0430215 368.5173771 373.2074622 376.7586609
383.9266606 401.1868347 403.6115828 408.8408982 413.9254089
418.5074910 427.6584285 441.6785750 442.2453996 445.4724248
451.2058481 454.9145528 466.1523605 472.1349636 479.0843009
483.0185926 488.0938580 491.7672213 495.3355768 496.6781801
502.8107076 509.9730370 514.6142757 520.5039032 525.5599033
528.3927632 532.9307280 542.4374435 544.4251252 547.9022013
551.8399296 554.3277155 560.9704883 563.9064938 566.1664859
575.2118959 579.7387856 586.2837710 589.9652776 591.1399233
598.4155428 601.3220606 608.3184176 612.5745417 616.6493649
619.9065212 623.6305155 628.9623547 630.6231427 636.9206461
640.6953742 641.2758149 646.6833632 648.1588760 654.5002515
659.2731101 665.1439121 666.5886701 673.7589714 679.1984681
683.6228934 686.1101200 687.6309425 691.8803091 697.8998192
700.3621208
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4335
Rtb_to_modes> Number of blocs = 190
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: 9.9944E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.2575E-02
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 7.6464E-02
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.1105
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.2772
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.3358
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.3580
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.6448
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.8159
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.8737
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 1.041
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 1.668
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.788
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 2.256
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 2.704
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 3.118
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 3.479
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 3.817
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 4.104
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 4.516
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 5.210
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 5.534
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 5.685
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 6.363
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 6.854
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 7.192
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 7.479
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 7.741
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 7.863
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 8.373
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 9.846
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 11.12
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 11.52
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 11.81
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 12.04
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 12.50
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 13.65
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 13.81
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 14.17
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 14.53
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 14.85
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 15.51
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 16.54
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 16.59
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 16.83
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 17.26
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 17.55
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 18.43
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 18.90
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 19.46
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 19.79
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 20.20
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 20.51
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 20.81
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 20.92
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 21.44
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 22.05
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 22.46
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 22.98
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 23.42
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 23.68
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 24.09
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 24.95
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 25.14
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 25.46
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 25.82
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 26.06
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 26.69
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 26.97
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 27.18
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 28.06
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 28.50
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 29.15
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 29.52
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 29.63
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 30.37
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 30.66
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 31.38
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 31.82
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 32.25
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 32.59
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 32.98
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 33.55
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 33.72
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 34.40
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 34.81
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 34.87
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 35.46
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 35.63
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 36.33
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 36.86
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 37.52
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 37.68
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 38.50
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 39.12
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 39.63
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 39.92
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 40.10
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 40.59
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 41.30
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 41.60
Rtb_to_modes> 106 vectors, with 1140 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 0.99999 0.99999 1.00000
1.00000 1.00000 1.00001 0.99999 0.99998
1.00000 1.00001 0.99997 1.00002 1.00000
0.99999 1.00001 1.00002 0.99998 0.99998
1.00000 0.99998 1.00000 1.00003 0.99999
1.00004 1.00000 1.00001 1.00002 1.00000
1.00003 0.99999 1.00001 0.99998 0.99999
1.00001 1.00001 1.00000 1.00001 0.99999
1.00000 1.00001 0.99999 0.99999 1.00000
1.00000 0.99997 0.99995 1.00001 1.00002
1.00001 1.00001 1.00001 0.99997 0.99997
1.00000 0.99998 0.99998 0.99998 1.00000
1.00001 1.00000 1.00000 0.99999 0.99998
1.00001 1.00000 1.00001 1.00000 0.99999
1.00000 1.00003 1.00002 1.00000 0.99999
1.00002 0.99998 1.00000 1.00001 1.00000
1.00000 0.99998 0.99998 0.99999 0.99998
1.00000 1.00002 1.00000 1.00002 1.00000
1.00000 1.00000 0.99998 1.00000 1.00000
1.00001 1.00000 0.99999 1.00000 1.00000
1.00001 1.00001 1.00002 1.00000 0.99999
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 78030 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 0.99999 0.99999 1.00000
1.00000 1.00000 1.00001 0.99999 0.99998
1.00000 1.00001 0.99997 1.00002 1.00000
0.99999 1.00001 1.00002 0.99998 0.99998
1.00000 0.99998 1.00000 1.00003 0.99999
1.00004 1.00000 1.00001 1.00002 1.00000
1.00003 0.99999 1.00001 0.99998 0.99999
1.00001 1.00001 1.00000 1.00001 0.99999
1.00000 1.00001 0.99999 0.99999 1.00000
1.00000 0.99997 0.99995 1.00001 1.00002
1.00001 1.00001 1.00001 0.99997 0.99997
1.00000 0.99998 0.99998 0.99998 1.00000
1.00001 1.00000 1.00000 0.99999 0.99998
1.00001 1.00000 1.00001 1.00000 0.99999
1.00000 1.00003 1.00002 1.00000 0.99999
1.00002 0.99998 1.00000 1.00001 1.00000
1.00000 0.99998 0.99998 0.99999 0.99998
1.00000 1.00002 1.00000 1.00002 1.00000
1.00000 1.00000 0.99998 1.00000 1.00000
1.00001 1.00000 0.99999 1.00000 1.00000
1.00001 1.00001 1.00002 1.00000 0.99999
1.00001
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000-0.000
Vector 4:-0.000-0.000-0.000
Vector 5:-0.000 0.000 0.000 0.000
Vector 6:-0.000 0.000 0.000 0.000 0.000
Vector 7: 0.000 0.000 0.000-0.000 0.000 0.000
Vector 8:-0.000 0.000-0.000 0.000 0.000 0.000 0.000
Vector 9: 0.000 0.000-0.000 0.000 0.000 0.000-0.000-0.000
Vector 10:-0.000-0.000-0.000-0.000-0.000-0.000 0.000-0.000 0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2404041302472317093.eigenfacs
Openam> file on opening on unit 10:
2404041302472317093.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2404041302472317093.atom
Openam> file on opening on unit 11:
2404041302472317093.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 = 567
First residue number = 417
Last residue number = 1001
Number of atoms found = 4335
Mean number per residue = 7.6
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9944E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.2575E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 7.6464E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1105
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2772
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3358
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3580
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6448
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8159
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8737
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 1.041
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 1.668
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.788
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 2.256
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 2.704
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 3.118
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 3.479
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 3.817
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 4.104
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 4.516
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 5.210
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 5.534
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 5.685
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 6.363
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 6.854
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 7.192
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 7.479
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 7.741
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 7.863
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 8.373
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 9.846
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 11.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 11.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 11.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 12.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 12.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 13.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 13.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 14.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 14.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 14.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 15.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 16.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 16.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 16.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 17.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 17.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 18.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 18.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 19.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 19.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 20.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 20.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 20.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 20.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 21.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 22.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 22.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 22.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 23.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 23.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 24.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 24.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 25.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 25.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 25.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 26.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 26.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 26.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 27.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 28.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 28.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 29.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 29.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 29.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 30.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 30.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 31.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 31.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 32.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 32.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 32.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 33.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 33.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 34.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 34.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 34.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 35.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 35.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 36.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 36.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 37.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 37.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 38.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 39.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 39.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 39.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 40.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 40.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 41.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 41.60
Bfactors> 106 vectors, 13005 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 6 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 0.052575
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= 0.630 for 567 C-alpha atoms.
Bfactors> = 0.224 +/- 0.36
Bfactors> = 74.821 +/- 21.05
Bfactors> Shiftng-fct= 74.598
Bfactors> Scaling-fct= 57.690
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2404041302472317093 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=0
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=100
2404041302472317093.eigenfacs
2404041302472317093.atom
making animated gifs
11 models are in 2404041302472317093.7.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 2404041302472317093.7.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 2404041302472317093.7.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 2404041302472317093 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=0
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=100
2404041302472317093.eigenfacs
2404041302472317093.atom
making animated gifs
11 models are in 2404041302472317093.8.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 2404041302472317093.8.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 2404041302472317093.8.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 2404041302472317093 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=0
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=100
2404041302472317093.eigenfacs
2404041302472317093.atom
making animated gifs
11 models are in 2404041302472317093.9.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 2404041302472317093.9.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 2404041302472317093.9.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 2404041302472317093 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=0
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=100
2404041302472317093.eigenfacs
2404041302472317093.atom
making animated gifs
11 models are in 2404041302472317093.10.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 2404041302472317093.10.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 2404041302472317093.10.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 2404041302472317093 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=-20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=0
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=20
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=40
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=60
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=80
2404041302472317093.eigenfacs
2404041302472317093.atom
calculating perturbed structure for DQ=100
2404041302472317093.eigenfacs
2404041302472317093.atom
making animated gifs
11 models are in 2404041302472317093.11.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 2404041302472317093.11.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 2404041302472317093.11.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
2404041302472317093.10.pdb
2404041302472317093.11.pdb
2404041302472317093.7.pdb
2404041302472317093.8.pdb
2404041302472317093.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m26.082s
user 0m25.988s
sys 0m0.092s
../../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: 2404041302472317093.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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