*** TRANSFERASE 05-DEC-14 4RWQ ***
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 = 2401161742511318419.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 2401161742511318419.atom to be opened.
Openam> File opened: 2401161742511318419.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 = 346
First residue number = 1
Last residue number = 346
Number of atoms found = 2808
Mean number per residue = 8.1
Pdbmat> Coordinate statistics:
= -29.947382 +/- 11.408342 From: -57.266000 To: -0.964000
= 8.672071 +/- 10.673752 From: -16.970000 To: 33.071000
= 22.768605 +/- 14.327332 From: -5.341000 To: 56.356000
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 2.8627 % Filled.
Pdbmat> 1015869 non-zero elements.
Pdbmat> 111019 atom-atom interactions.
Pdbmat> Number per atom= 79.07 +/- 21.63
Maximum number = 126
Minimum number = 10
Pdbmat> Matrix trace = 2.220380E+06
Pdbmat> Larger element = 502.595
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
346 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 = 2401161742511318419.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 2401161742511318419.atom to be opened.
Openam> file on opening on unit 11:
2401161742511318419.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2808 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> 346 residues.
Blocpdb> 17 atoms in block 1
Block first atom: 1
Blocpdb> 19 atoms in block 2
Block first atom: 18
Blocpdb> 17 atoms in block 3
Block first atom: 37
Blocpdb> 12 atoms in block 4
Block first atom: 54
Blocpdb> 19 atoms in block 5
Block first atom: 66
Blocpdb> 16 atoms in block 6
Block first atom: 85
Blocpdb> 20 atoms in block 7
Block first atom: 101
Blocpdb> 17 atoms in block 8
Block first atom: 121
Blocpdb> 18 atoms in block 9
Block first atom: 138
Blocpdb> 16 atoms in block 10
Block first atom: 156
Blocpdb> 15 atoms in block 11
Block first atom: 172
Blocpdb> 13 atoms in block 12
Block first atom: 187
Blocpdb> 22 atoms in block 13
Block first atom: 200
Blocpdb> 16 atoms in block 14
Block first atom: 222
Blocpdb> 16 atoms in block 15
Block first atom: 238
Blocpdb> 14 atoms in block 16
Block first atom: 254
Blocpdb> 16 atoms in block 17
Block first atom: 268
Blocpdb> 15 atoms in block 18
Block first atom: 284
Blocpdb> 17 atoms in block 19
Block first atom: 299
Blocpdb> 19 atoms in block 20
Block first atom: 316
Blocpdb> 18 atoms in block 21
Block first atom: 335
Blocpdb> 17 atoms in block 22
Block first atom: 353
Blocpdb> 20 atoms in block 23
Block first atom: 370
Blocpdb> 11 atoms in block 24
Block first atom: 390
Blocpdb> 13 atoms in block 25
Block first atom: 401
Blocpdb> 14 atoms in block 26
Block first atom: 414
Blocpdb> 18 atoms in block 27
Block first atom: 428
Blocpdb> 15 atoms in block 28
Block first atom: 446
Blocpdb> 14 atoms in block 29
Block first atom: 461
Blocpdb> 13 atoms in block 30
Block first atom: 475
Blocpdb> 10 atoms in block 31
Block first atom: 488
Blocpdb> 10 atoms in block 32
Block first atom: 498
Blocpdb> 13 atoms in block 33
Block first atom: 508
Blocpdb> 14 atoms in block 34
Block first atom: 521
Blocpdb> 19 atoms in block 35
Block first atom: 535
Blocpdb> 15 atoms in block 36
Block first atom: 554
Blocpdb> 14 atoms in block 37
Block first atom: 569
Blocpdb> 13 atoms in block 38
Block first atom: 583
Blocpdb> 15 atoms in block 39
Block first atom: 596
Blocpdb> 18 atoms in block 40
Block first atom: 611
Blocpdb> 15 atoms in block 41
Block first atom: 629
Blocpdb> 17 atoms in block 42
Block first atom: 644
Blocpdb> 13 atoms in block 43
Block first atom: 661
Blocpdb> 20 atoms in block 44
Block first atom: 674
Blocpdb> 17 atoms in block 45
Block first atom: 694
Blocpdb> 19 atoms in block 46
Block first atom: 711
Blocpdb> 22 atoms in block 47
Block first atom: 730
Blocpdb> 13 atoms in block 48
Block first atom: 752
Blocpdb> 19 atoms in block 49
Block first atom: 765
Blocpdb> 18 atoms in block 50
Block first atom: 784
Blocpdb> 19 atoms in block 51
Block first atom: 802
Blocpdb> 20 atoms in block 52
Block first atom: 821
Blocpdb> 17 atoms in block 53
Block first atom: 841
Blocpdb> 11 atoms in block 54
Block first atom: 858
Blocpdb> 20 atoms in block 55
Block first atom: 869
Blocpdb> 18 atoms in block 56
Block first atom: 889
Blocpdb> 20 atoms in block 57
Block first atom: 907
Blocpdb> 16 atoms in block 58
Block first atom: 927
Blocpdb> 18 atoms in block 59
Block first atom: 943
Blocpdb> 16 atoms in block 60
Block first atom: 961
Blocpdb> 15 atoms in block 61
Block first atom: 977
Blocpdb> 18 atoms in block 62
Block first atom: 992
Blocpdb> 20 atoms in block 63
Block first atom: 1010
Blocpdb> 15 atoms in block 64
Block first atom: 1030
Blocpdb> 16 atoms in block 65
Block first atom: 1045
Blocpdb> 14 atoms in block 66
Block first atom: 1061
Blocpdb> 18 atoms in block 67
Block first atom: 1075
Blocpdb> 14 atoms in block 68
Block first atom: 1093
Blocpdb> 13 atoms in block 69
Block first atom: 1107
Blocpdb> 17 atoms in block 70
Block first atom: 1120
Blocpdb> 18 atoms in block 71
Block first atom: 1137
Blocpdb> 16 atoms in block 72
Block first atom: 1155
Blocpdb> 20 atoms in block 73
Block first atom: 1171
Blocpdb> 15 atoms in block 74
Block first atom: 1191
Blocpdb> 15 atoms in block 75
Block first atom: 1206
Blocpdb> 16 atoms in block 76
Block first atom: 1221
Blocpdb> 13 atoms in block 77
Block first atom: 1237
Blocpdb> 12 atoms in block 78
Block first atom: 1250
Blocpdb> 23 atoms in block 79
Block first atom: 1262
Blocpdb> 14 atoms in block 80
Block first atom: 1285
Blocpdb> 16 atoms in block 81
Block first atom: 1299
Blocpdb> 16 atoms in block 82
Block first atom: 1315
Blocpdb> 15 atoms in block 83
Block first atom: 1331
Blocpdb> 17 atoms in block 84
Block first atom: 1346
Blocpdb> 19 atoms in block 85
Block first atom: 1363
Blocpdb> 17 atoms in block 86
Block first atom: 1382
Blocpdb> 17 atoms in block 87
Block first atom: 1399
Blocpdb> 15 atoms in block 88
Block first atom: 1416
Blocpdb> 15 atoms in block 89
Block first atom: 1431
Blocpdb> 15 atoms in block 90
Block first atom: 1446
Blocpdb> 18 atoms in block 91
Block first atom: 1461
Blocpdb> 13 atoms in block 92
Block first atom: 1479
Blocpdb> 17 atoms in block 93
Block first atom: 1492
Blocpdb> 13 atoms in block 94
Block first atom: 1509
Blocpdb> 18 atoms in block 95
Block first atom: 1522
Blocpdb> 17 atoms in block 96
Block first atom: 1540
Blocpdb> 20 atoms in block 97
Block first atom: 1557
Blocpdb> 19 atoms in block 98
Block first atom: 1577
Blocpdb> 19 atoms in block 99
Block first atom: 1596
Blocpdb> 19 atoms in block 100
Block first atom: 1615
Blocpdb> 14 atoms in block 101
Block first atom: 1634
Blocpdb> 17 atoms in block 102
Block first atom: 1648
Blocpdb> 15 atoms in block 103
Block first atom: 1665
Blocpdb> 16 atoms in block 104
Block first atom: 1680
Blocpdb> 19 atoms in block 105
Block first atom: 1696
Blocpdb> 16 atoms in block 106
Block first atom: 1715
Blocpdb> 24 atoms in block 107
Block first atom: 1731
Blocpdb> 21 atoms in block 108
Block first atom: 1755
Blocpdb> 13 atoms in block 109
Block first atom: 1776
Blocpdb> 18 atoms in block 110
Block first atom: 1789
Blocpdb> 17 atoms in block 111
Block first atom: 1807
Blocpdb> 12 atoms in block 112
Block first atom: 1824
Blocpdb> 17 atoms in block 113
Block first atom: 1836
Blocpdb> 14 atoms in block 114
Block first atom: 1853
Blocpdb> 21 atoms in block 115
Block first atom: 1867
Blocpdb> 13 atoms in block 116
Block first atom: 1888
Blocpdb> 17 atoms in block 117
Block first atom: 1901
Blocpdb> 15 atoms in block 118
Block first atom: 1918
Blocpdb> 19 atoms in block 119
Block first atom: 1933
Blocpdb> 19 atoms in block 120
Block first atom: 1952
Blocpdb> 18 atoms in block 121
Block first atom: 1971
Blocpdb> 10 atoms in block 122
Block first atom: 1989
Blocpdb> 20 atoms in block 123
Block first atom: 1999
Blocpdb> 15 atoms in block 124
Block first atom: 2019
Blocpdb> 17 atoms in block 125
Block first atom: 2034
Blocpdb> 12 atoms in block 126
Block first atom: 2051
Blocpdb> 13 atoms in block 127
Block first atom: 2063
Blocpdb> 20 atoms in block 128
Block first atom: 2076
Blocpdb> 14 atoms in block 129
Block first atom: 2096
Blocpdb> 17 atoms in block 130
Block first atom: 2110
Blocpdb> 15 atoms in block 131
Block first atom: 2127
Blocpdb> 17 atoms in block 132
Block first atom: 2142
Blocpdb> 19 atoms in block 133
Block first atom: 2159
Blocpdb> 17 atoms in block 134
Block first atom: 2178
Blocpdb> 14 atoms in block 135
Block first atom: 2195
Blocpdb> 25 atoms in block 136
Block first atom: 2209
Blocpdb> 14 atoms in block 137
Block first atom: 2234
Blocpdb> 24 atoms in block 138
Block first atom: 2248
Blocpdb> 19 atoms in block 139
Block first atom: 2272
Blocpdb> 15 atoms in block 140
Block first atom: 2291
Blocpdb> 14 atoms in block 141
Block first atom: 2306
Blocpdb> 11 atoms in block 142
Block first atom: 2320
Blocpdb> 17 atoms in block 143
Block first atom: 2331
Blocpdb> 16 atoms in block 144
Block first atom: 2348
Blocpdb> 18 atoms in block 145
Block first atom: 2364
Blocpdb> 17 atoms in block 146
Block first atom: 2382
Blocpdb> 16 atoms in block 147
Block first atom: 2399
Blocpdb> 18 atoms in block 148
Block first atom: 2415
Blocpdb> 15 atoms in block 149
Block first atom: 2433
Blocpdb> 16 atoms in block 150
Block first atom: 2448
Blocpdb> 12 atoms in block 151
Block first atom: 2464
Blocpdb> 15 atoms in block 152
Block first atom: 2476
Blocpdb> 11 atoms in block 153
Block first atom: 2491
Blocpdb> 15 atoms in block 154
Block first atom: 2502
Blocpdb> 8 atoms in block 155
Block first atom: 2517
Blocpdb> 12 atoms in block 156
Block first atom: 2525
Blocpdb> 17 atoms in block 157
Block first atom: 2537
Blocpdb> 20 atoms in block 158
Block first atom: 2554
Blocpdb> 20 atoms in block 159
Block first atom: 2574
Blocpdb> 13 atoms in block 160
Block first atom: 2594
Blocpdb> 18 atoms in block 161
Block first atom: 2607
Blocpdb> 16 atoms in block 162
Block first atom: 2625
Blocpdb> 21 atoms in block 163
Block first atom: 2641
Blocpdb> 12 atoms in block 164
Block first atom: 2662
Blocpdb> 19 atoms in block 165
Block first atom: 2674
Blocpdb> 12 atoms in block 166
Block first atom: 2693
Blocpdb> 17 atoms in block 167
Block first atom: 2705
Blocpdb> 16 atoms in block 168
Block first atom: 2722
Blocpdb> 10 atoms in block 169
Block first atom: 2738
Blocpdb> 15 atoms in block 170
Block first atom: 2748
Blocpdb> 9 atoms in block 171
Block first atom: 2763
Blocpdb> 21 atoms in block 172
Block first atom: 2772
Blocpdb> 16 atoms in block 173
Block first atom: 2792
Blocpdb> 173 blocks.
Blocpdb> At most, 25 atoms in each of them.
Blocpdb> At least, 8 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> 1016042 matrix lines read.
Prepmat> Matrix order = 8424
Prepmat> Matrix trace = 2220380.0000
Prepmat> Last element read: 8424 8424 131.7565
Prepmat> 15052 lines saved.
Prepmat> 13237 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: 2808
RTB> Total mass = 2808.0000
RTB> Number of atoms found in matrix: 2808
RTB> Number of blocks = 173
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 229226.6438
RTB> 62698 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 = 1038
Diagstd> Nb of non-zero elements: 62698
Diagstd> Projected matrix trace = 229226.6438
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1038 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 229226.6438
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 1.4580114 1.8500094 3.3470639 4.2712563
4.8474548 5.3769399 5.6303106 6.0052328 7.5328238
8.2399743 8.8024842 9.7541248 10.4244413 10.6771215
11.7126401 12.3264594 14.1823827 14.7802389 14.9474022
15.7486031 16.5709573 17.2430250 17.9933378 18.7606837
19.3810528 19.7916335 19.8759145 21.0697281 21.6998230
21.8149834 22.5181491 22.8482762 23.1825692 24.4151675
24.7765530 25.7493706 26.5685252 26.9691847 28.1064934
28.4268905 28.9214622 29.5324325 29.9361879 30.9985798
31.4656499 32.0062191 32.8146311 33.2471018 33.5073168
34.3695659 35.3218256 35.5097264 35.8855845 36.7081126
37.1353216 37.8304252 38.6834075 40.1682937 40.4133273
40.6187370 41.3320487 41.8574744 42.2080951 42.3563008
43.1051118 43.2443545 43.8810784 44.4630076 45.3620933
45.8615194 46.3993366 46.6711349 47.7249150 48.0567447
49.1740201 49.9418476 50.1331297 50.7832618 51.3175588
51.9568206 53.1883988 53.4951030 53.8639757 54.1918165
55.0170040 55.4518502 56.1185329 56.6050023 57.8069697
59.1207186 59.6353478 59.9629144 60.2481270 60.9907873
61.3651696 62.3407120 63.1598717 63.4387117 63.5134081
63.8873824
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034305 0.0034327 0.0034335 0.0034342 0.0034347
0.0034354 131.1220536 147.7005945 198.6677091 224.4259616
239.0849097 251.8041438 257.6685762 266.1093934 298.0397469
311.7153648 322.1795022 339.1481351 350.6078809 354.8316681
371.6401952 381.2540400 408.9496876 417.4803202 419.8345161
430.9394958 442.0476427 450.9226071 460.6288624 470.3483344
478.0617119 483.0989576 484.1264824 498.4536101 505.8518892
507.1923847 515.3017597 519.0653045 522.8487368 536.5684518
540.5249223 551.0342441 559.7305407 563.9351818 575.7031598
578.9751964 583.9899903 590.1261914 594.1464800 604.5972660
609.1351109 614.3451969 622.0553694 626.1410498 628.5865816
636.6229694 645.3820042 647.0963399 650.5119699 657.9248765
661.7422667 667.9068408 675.3946894 688.2353447 690.3313308
692.0834878 698.1339310 702.5573642 705.4937273 706.7312450
712.9509761 714.1015730 719.3395287 724.0935821 731.3778843
735.3930139 739.6924163 741.8557393 750.1841122 752.7875968
761.4881293 767.4102275 768.8784505 773.8478425 777.9080657
782.7382624 791.9608961 794.2409853 796.9746048 799.3963018
805.4595751 808.6364263 813.4829122 817.0011848 825.6298426
834.9589658 838.5851327 840.8850801 842.8825353 848.0616024
850.6604662 857.3954200 863.0101425 864.9130652 865.4221151
867.9662284
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2808
Rtb_to_modes> Number of blocs = 173
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: 9.9798E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9928E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9975E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0009E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 1.458
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 1.850
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 3.347
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 4.271
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 4.847
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 5.377
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 5.630
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 6.005
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 7.533
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 8.240
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 8.802
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 9.754
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 10.42
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 10.68
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 11.71
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 12.33
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 14.18
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 14.78
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 14.95
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 15.75
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 16.57
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 17.24
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 17.99
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 18.76
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 19.38
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 19.79
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 19.88
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 21.07
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 21.70
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 21.81
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 22.52
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 22.85
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 23.18
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 24.42
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 24.78
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 25.75
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 26.57
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 26.97
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 28.11
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 28.43
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 28.92
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 29.53
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 29.94
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 31.00
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 31.47
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 32.01
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 32.81
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 33.25
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 33.51
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 34.37
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 35.32
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 35.51
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 35.89
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 36.71
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 37.14
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 37.83
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 38.68
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 40.17
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 40.41
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 40.62
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 41.33
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 41.86
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 42.21
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 42.36
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 43.11
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 43.24
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 43.88
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 44.46
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 45.36
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 45.86
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 46.40
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 46.67
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 47.72
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 48.06
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 49.17
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 49.94
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 50.13
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 50.78
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 51.32
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 51.96
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 53.19
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 53.50
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 53.86
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 54.19
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 55.02
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 55.45
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 56.12
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 56.61
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 57.81
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 59.12
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 59.64
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 59.96
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 60.25
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 60.99
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 61.37
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 62.34
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 63.16
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 63.44
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 63.51
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 63.89
Rtb_to_modes> 106 vectors, with 1038 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 1.00002 1.00000 1.00000 1.00000
0.99997 0.99999 1.00003 1.00003 1.00003
1.00001 1.00002 1.00002 1.00002 1.00000
0.99999 0.99998 0.99998 1.00003 1.00002
1.00001 0.99997 0.99999 0.99998 1.00000
0.99999 1.00002 0.99999 0.99999 1.00003
0.99997 1.00000 1.00001 0.99999 1.00001
1.00001 0.99999 0.99999 1.00000 1.00000
0.99998 1.00001 1.00000 1.00000 0.99999
0.99999 0.99999 1.00001 0.99998 1.00000
1.00002 1.00000 1.00001 0.99997 0.99999
0.99998 1.00000 0.99999 0.99996 0.99999
1.00000 1.00000 1.00000 1.00001 1.00002
0.99998 1.00000 1.00002 0.99999 1.00000
0.99997 0.99998 0.99999 1.00002 1.00000
1.00000 0.99998 1.00000 1.00001 1.00001
1.00002 1.00001 0.99999 1.00001 1.00000
1.00000 0.99998 1.00002 1.00001 1.00000
0.99998 1.00001 1.00000 1.00000 1.00001
1.00000 1.00002 1.00000 1.00001 0.99999
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 50544 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 1.00002 1.00000 1.00000 1.00000
0.99997 0.99999 1.00003 1.00003 1.00003
1.00001 1.00002 1.00002 1.00002 1.00000
0.99999 0.99998 0.99998 1.00003 1.00002
1.00001 0.99997 0.99999 0.99998 1.00000
0.99999 1.00002 0.99999 0.99999 1.00003
0.99997 1.00000 1.00001 0.99999 1.00001
1.00001 0.99999 0.99999 1.00000 1.00000
0.99998 1.00001 1.00000 1.00000 0.99999
0.99999 0.99999 1.00001 0.99998 1.00000
1.00002 1.00000 1.00001 0.99997 0.99999
0.99998 1.00000 0.99999 0.99996 0.99999
1.00000 1.00000 1.00000 1.00001 1.00002
0.99998 1.00000 1.00002 0.99999 1.00000
0.99997 0.99998 0.99999 1.00002 1.00000
1.00000 0.99998 1.00000 1.00001 1.00001
1.00002 1.00001 0.99999 1.00001 1.00000
1.00000 0.99998 1.00002 1.00001 1.00000
0.99998 1.00001 1.00000 1.00000 1.00001
1.00000 1.00002 1.00000 1.00001 0.99999
1.00000
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000-0.000
Vector 4:-0.000-0.000 0.000
Vector 5:-0.000-0.000-0.000 0.000
Vector 6: 0.000-0.000-0.000-0.000 0.000
Vector 7:-0.000 0.000 0.000 0.000-0.000-0.000
Vector 8:-0.000 0.000 0.000 0.000-0.000-0.000 0.000
Vector 9:-0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.000
Vector 10:-0.000 0.000 0.000 0.000-0.000-0.000-0.000 0.000-0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2401161742511318419.eigenfacs
Openam> file on opening on unit 10:
2401161742511318419.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401161742511318419.atom
Openam> file on opening on unit 11:
2401161742511318419.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 = 346
First residue number = 1
Last residue number = 346
Number of atoms found = 2808
Mean number per residue = 8.1
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9798E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9928E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9975E-10
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: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0009E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 1.458
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 1.850
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 3.347
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 4.271
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 4.847
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 5.377
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 5.630
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 6.005
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 7.533
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 8.240
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 8.802
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 9.754
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 10.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 10.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 11.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 12.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 14.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 14.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 14.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 15.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 16.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 17.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 17.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 18.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 19.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 19.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 19.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 21.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 21.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 21.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 22.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 22.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 23.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 24.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 24.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 25.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 26.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 26.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 28.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 28.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 28.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 29.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 29.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 31.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 31.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 32.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 32.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 33.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 33.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 34.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 35.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 35.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 35.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 36.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 37.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 37.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 38.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 40.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 40.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 40.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 41.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 41.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 42.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 42.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 43.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 43.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 43.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 44.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 45.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 45.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 46.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 46.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 47.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 48.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 49.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 49.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 50.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 50.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 51.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 51.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 53.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 53.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 53.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 54.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 55.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 55.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 56.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 56.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 57.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 59.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 59.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 59.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 60.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 60.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 61.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 62.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 63.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 63.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 63.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 63.89
Bfactors> 106 vectors, 8424 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 : 1.458000
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= 0.561 for 346 C-alpha atoms.
Bfactors> = 0.028 +/- 0.03
Bfactors> = 94.800 +/- 36.48
Bfactors> Shiftng-fct= 94.771
Bfactors> Scaling-fct= 1224.083
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401161742511318419 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=0
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=100
2401161742511318419.eigenfacs
2401161742511318419.atom
making animated gifs
11 models are in 2401161742511318419.7.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 2401161742511318419.7.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 2401161742511318419.7.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 2401161742511318419 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=0
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=100
2401161742511318419.eigenfacs
2401161742511318419.atom
making animated gifs
11 models are in 2401161742511318419.8.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 2401161742511318419.8.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 2401161742511318419.8.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 2401161742511318419 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=0
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=100
2401161742511318419.eigenfacs
2401161742511318419.atom
making animated gifs
11 models are in 2401161742511318419.9.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 2401161742511318419.9.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 2401161742511318419.9.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 2401161742511318419 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=0
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=100
2401161742511318419.eigenfacs
2401161742511318419.atom
making animated gifs
11 models are in 2401161742511318419.10.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 2401161742511318419.10.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 2401161742511318419.10.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 2401161742511318419 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=-20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=0
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=20
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=40
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=60
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=80
2401161742511318419.eigenfacs
2401161742511318419.atom
calculating perturbed structure for DQ=100
2401161742511318419.eigenfacs
2401161742511318419.atom
making animated gifs
11 models are in 2401161742511318419.11.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 2401161742511318419.11.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 2401161742511318419.11.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
2401161742511318419.10.pdb
2401161742511318419.11.pdb
2401161742511318419.7.pdb
2401161742511318419.8.pdb
2401161742511318419.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m17.781s
user 0m17.729s
sys 0m0.052s
../../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: 2401161742511318419.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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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
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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
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pstopnm: Writing ppmraw format
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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
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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