*** HYDROLASE/HYDROLASE INHIBITOR 20-FEB-18 6CGP ***
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 = 2401041138063808977.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 2401041138063808977.atom to be opened.
Openam> File opened: 2401041138063808977.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 = 357
First residue number = 442
Last residue number = 798
Number of atoms found = 2739
Mean number per residue = 7.7
Pdbmat> Coordinate statistics:
= -30.510640 +/- 9.804770 From: -53.175000 To: -7.276000
= 9.110224 +/- 11.350590 From: -14.669000 To: 40.217000
= 23.130289 +/- 11.359870 From: -0.501000 To: 50.425000
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 3.2705 % Filled.
Pdbmat> 1104238 non-zero elements.
Pdbmat> 120896 atom-atom interactions.
Pdbmat> Number per atom= 88.28 +/- 23.11
Maximum number = 133
Minimum number = 21
Pdbmat> Matrix trace = 2.417920E+06
Pdbmat> Larger element = 521.097
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
357 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 = 2401041138063808977.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 2401041138063808977.atom to be opened.
Openam> file on opening on unit 11:
2401041138063808977.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2739 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> 357 residues.
Blocpdb> 15 atoms in block 1
Block first atom: 1
Blocpdb> 11 atoms in block 2
Block first atom: 16
Blocpdb> 15 atoms in block 3
Block first atom: 27
Blocpdb> 20 atoms in block 4
Block first atom: 42
Blocpdb> 20 atoms in block 5
Block first atom: 62
Blocpdb> 16 atoms in block 6
Block first atom: 82
Blocpdb> 18 atoms in block 7
Block first atom: 98
Blocpdb> 18 atoms in block 8
Block first atom: 116
Blocpdb> 22 atoms in block 9
Block first atom: 134
Blocpdb> 14 atoms in block 10
Block first atom: 156
Blocpdb> 20 atoms in block 11
Block first atom: 170
Blocpdb> 16 atoms in block 12
Block first atom: 190
Blocpdb> 15 atoms in block 13
Block first atom: 206
Blocpdb> 20 atoms in block 14
Block first atom: 221
Blocpdb> 14 atoms in block 15
Block first atom: 241
Blocpdb> 19 atoms in block 16
Block first atom: 255
Blocpdb> 17 atoms in block 17
Block first atom: 274
Blocpdb> 21 atoms in block 18
Block first atom: 291
Blocpdb> 14 atoms in block 19
Block first atom: 312
Blocpdb> 19 atoms in block 20
Block first atom: 326
Blocpdb> 16 atoms in block 21
Block first atom: 345
Blocpdb> 17 atoms in block 22
Block first atom: 361
Blocpdb> 16 atoms in block 23
Block first atom: 378
Blocpdb> 19 atoms in block 24
Block first atom: 394
Blocpdb> 12 atoms in block 25
Block first atom: 413
Blocpdb> 19 atoms in block 26
Block first atom: 425
Blocpdb> 12 atoms in block 27
Block first atom: 444
Blocpdb> 15 atoms in block 28
Block first atom: 456
Blocpdb> 17 atoms in block 29
Block first atom: 471
Blocpdb> 13 atoms in block 30
Block first atom: 488
Blocpdb> 16 atoms in block 31
Block first atom: 501
Blocpdb> 12 atoms in block 32
Block first atom: 517
Blocpdb> 15 atoms in block 33
Block first atom: 529
Blocpdb> 14 atoms in block 34
Block first atom: 544
Blocpdb> 15 atoms in block 35
Block first atom: 558
Blocpdb> 15 atoms in block 36
Block first atom: 573
Blocpdb> 15 atoms in block 37
Block first atom: 588
Blocpdb> 18 atoms in block 38
Block first atom: 603
Blocpdb> 12 atoms in block 39
Block first atom: 621
Blocpdb> 13 atoms in block 40
Block first atom: 633
Blocpdb> 16 atoms in block 41
Block first atom: 646
Blocpdb> 16 atoms in block 42
Block first atom: 662
Blocpdb> 12 atoms in block 43
Block first atom: 678
Blocpdb> 21 atoms in block 44
Block first atom: 690
Blocpdb> 14 atoms in block 45
Block first atom: 711
Blocpdb> 19 atoms in block 46
Block first atom: 725
Blocpdb> 14 atoms in block 47
Block first atom: 744
Blocpdb> 17 atoms in block 48
Block first atom: 758
Blocpdb> 18 atoms in block 49
Block first atom: 775
Blocpdb> 13 atoms in block 50
Block first atom: 793
Blocpdb> 13 atoms in block 51
Block first atom: 806
Blocpdb> 13 atoms in block 52
Block first atom: 819
Blocpdb> 9 atoms in block 53
Block first atom: 832
Blocpdb> 12 atoms in block 54
Block first atom: 841
Blocpdb> 19 atoms in block 55
Block first atom: 853
Blocpdb> 11 atoms in block 56
Block first atom: 872
Blocpdb> 14 atoms in block 57
Block first atom: 883
Blocpdb> 16 atoms in block 58
Block first atom: 897
Blocpdb> 11 atoms in block 59
Block first atom: 913
Blocpdb> 12 atoms in block 60
Block first atom: 924
Blocpdb> 19 atoms in block 61
Block first atom: 936
Blocpdb> 12 atoms in block 62
Block first atom: 955
Blocpdb> 13 atoms in block 63
Block first atom: 967
Blocpdb> 18 atoms in block 64
Block first atom: 980
Blocpdb> 14 atoms in block 65
Block first atom: 998
Blocpdb> 14 atoms in block 66
Block first atom: 1012
Blocpdb> 15 atoms in block 67
Block first atom: 1026
Blocpdb> 16 atoms in block 68
Block first atom: 1041
Blocpdb> 15 atoms in block 69
Block first atom: 1057
Blocpdb> 11 atoms in block 70
Block first atom: 1072
Blocpdb> 15 atoms in block 71
Block first atom: 1083
Blocpdb> 17 atoms in block 72
Block first atom: 1098
Blocpdb> 19 atoms in block 73
Block first atom: 1115
Blocpdb> 12 atoms in block 74
Block first atom: 1134
Blocpdb> 13 atoms in block 75
Block first atom: 1146
Blocpdb> 12 atoms in block 76
Block first atom: 1159
Blocpdb> 23 atoms in block 77
Block first atom: 1171
Blocpdb> 14 atoms in block 78
Block first atom: 1194
Blocpdb> 14 atoms in block 79
Block first atom: 1208
Blocpdb> 18 atoms in block 80
Block first atom: 1222
Blocpdb> 15 atoms in block 81
Block first atom: 1240
Blocpdb> 19 atoms in block 82
Block first atom: 1255
Blocpdb> 15 atoms in block 83
Block first atom: 1274
Blocpdb> 15 atoms in block 84
Block first atom: 1289
Blocpdb> 22 atoms in block 85
Block first atom: 1304
Blocpdb> 15 atoms in block 86
Block first atom: 1326
Blocpdb> 20 atoms in block 87
Block first atom: 1341
Blocpdb> 12 atoms in block 88
Block first atom: 1361
Blocpdb> 11 atoms in block 89
Block first atom: 1373
Blocpdb> 19 atoms in block 90
Block first atom: 1384
Blocpdb> 19 atoms in block 91
Block first atom: 1403
Blocpdb> 18 atoms in block 92
Block first atom: 1422
Blocpdb> 16 atoms in block 93
Block first atom: 1440
Blocpdb> 13 atoms in block 94
Block first atom: 1456
Blocpdb> 20 atoms in block 95
Block first atom: 1469
Blocpdb> 14 atoms in block 96
Block first atom: 1489
Blocpdb> 18 atoms in block 97
Block first atom: 1503
Blocpdb> 23 atoms in block 98
Block first atom: 1521
Blocpdb> 15 atoms in block 99
Block first atom: 1544
Blocpdb> 9 atoms in block 100
Block first atom: 1559
Blocpdb> 22 atoms in block 101
Block first atom: 1568
Blocpdb> 15 atoms in block 102
Block first atom: 1590
Blocpdb> 15 atoms in block 103
Block first atom: 1605
Blocpdb> 13 atoms in block 104
Block first atom: 1620
Blocpdb> 20 atoms in block 105
Block first atom: 1633
Blocpdb> 17 atoms in block 106
Block first atom: 1653
Blocpdb> 11 atoms in block 107
Block first atom: 1670
Blocpdb> 12 atoms in block 108
Block first atom: 1681
Blocpdb> 9 atoms in block 109
Block first atom: 1693
Blocpdb> 15 atoms in block 110
Block first atom: 1702
Blocpdb> 20 atoms in block 111
Block first atom: 1717
Blocpdb> 15 atoms in block 112
Block first atom: 1737
Blocpdb> 15 atoms in block 113
Block first atom: 1752
Blocpdb> 22 atoms in block 114
Block first atom: 1767
Blocpdb> 8 atoms in block 115
Block first atom: 1789
Blocpdb> 15 atoms in block 116
Block first atom: 1797
Blocpdb> 12 atoms in block 117
Block first atom: 1812
Blocpdb> 16 atoms in block 118
Block first atom: 1824
Blocpdb> 20 atoms in block 119
Block first atom: 1840
Blocpdb> 10 atoms in block 120
Block first atom: 1860
Blocpdb> 21 atoms in block 121
Block first atom: 1870
Blocpdb> 18 atoms in block 122
Block first atom: 1891
Blocpdb> 15 atoms in block 123
Block first atom: 1909
Blocpdb> 15 atoms in block 124
Block first atom: 1924
Blocpdb> 16 atoms in block 125
Block first atom: 1939
Blocpdb> 20 atoms in block 126
Block first atom: 1955
Blocpdb> 12 atoms in block 127
Block first atom: 1975
Blocpdb> 17 atoms in block 128
Block first atom: 1987
Blocpdb> 15 atoms in block 129
Block first atom: 2004
Blocpdb> 13 atoms in block 130
Block first atom: 2019
Blocpdb> 9 atoms in block 131
Block first atom: 2032
Blocpdb> 19 atoms in block 132
Block first atom: 2041
Blocpdb> 10 atoms in block 133
Block first atom: 2060
Blocpdb> 15 atoms in block 134
Block first atom: 2070
Blocpdb> 15 atoms in block 135
Block first atom: 2085
Blocpdb> 12 atoms in block 136
Block first atom: 2100
Blocpdb> 15 atoms in block 137
Block first atom: 2112
Blocpdb> 16 atoms in block 138
Block first atom: 2127
Blocpdb> 14 atoms in block 139
Block first atom: 2143
Blocpdb> 13 atoms in block 140
Block first atom: 2157
Blocpdb> 17 atoms in block 141
Block first atom: 2170
Blocpdb> 18 atoms in block 142
Block first atom: 2187
Blocpdb> 17 atoms in block 143
Block first atom: 2205
Blocpdb> 17 atoms in block 144
Block first atom: 2222
Blocpdb> 14 atoms in block 145
Block first atom: 2239
Blocpdb> 13 atoms in block 146
Block first atom: 2253
Blocpdb> 9 atoms in block 147
Block first atom: 2266
Blocpdb> 18 atoms in block 148
Block first atom: 2275
Blocpdb> 16 atoms in block 149
Block first atom: 2293
Blocpdb> 16 atoms in block 150
Block first atom: 2309
Blocpdb> 13 atoms in block 151
Block first atom: 2325
Blocpdb> 16 atoms in block 152
Block first atom: 2338
Blocpdb> 16 atoms in block 153
Block first atom: 2354
Blocpdb> 13 atoms in block 154
Block first atom: 2370
Blocpdb> 14 atoms in block 155
Block first atom: 2383
Blocpdb> 15 atoms in block 156
Block first atom: 2397
Blocpdb> 14 atoms in block 157
Block first atom: 2412
Blocpdb> 14 atoms in block 158
Block first atom: 2426
Blocpdb> 13 atoms in block 159
Block first atom: 2440
Blocpdb> 16 atoms in block 160
Block first atom: 2453
Blocpdb> 12 atoms in block 161
Block first atom: 2469
Blocpdb> 14 atoms in block 162
Block first atom: 2481
Blocpdb> 14 atoms in block 163
Block first atom: 2495
Blocpdb> 14 atoms in block 164
Block first atom: 2509
Blocpdb> 10 atoms in block 165
Block first atom: 2523
Blocpdb> 13 atoms in block 166
Block first atom: 2533
Blocpdb> 15 atoms in block 167
Block first atom: 2546
Blocpdb> 14 atoms in block 168
Block first atom: 2561
Blocpdb> 11 atoms in block 169
Block first atom: 2575
Blocpdb> 14 atoms in block 170
Block first atom: 2586
Blocpdb> 14 atoms in block 171
Block first atom: 2600
Blocpdb> 16 atoms in block 172
Block first atom: 2614
Blocpdb> 15 atoms in block 173
Block first atom: 2630
Blocpdb> 16 atoms in block 174
Block first atom: 2645
Blocpdb> 15 atoms in block 175
Block first atom: 2661
Blocpdb> 18 atoms in block 176
Block first atom: 2676
Blocpdb> 20 atoms in block 177
Block first atom: 2694
Blocpdb> 14 atoms in block 178
Block first atom: 2714
Blocpdb> 12 atoms in block 179
Block first atom: 2727
Blocpdb> 179 blocks.
Blocpdb> At most, 23 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> 1104417 matrix lines read.
Prepmat> Matrix order = 8217
Prepmat> Matrix trace = 2417920.0000
Prepmat> Last element read: 8217 8217 95.7175
Prepmat> 16111 lines saved.
Prepmat> 13956 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: 2739
RTB> Total mass = 2739.0000
RTB> Number of atoms found in matrix: 2739
RTB> Number of blocks = 179
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 273216.0428
RTB> 74859 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 = 1074
Diagstd> Nb of non-zero elements: 74859
Diagstd> Projected matrix trace = 273216.0428
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1074 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 273216.0428
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 6 zero-eigenvalues, that is, below or equal to: 0.0000000
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 5.9574532 6.3697577 8.0272495 10.0492397
11.1399711 12.6667434 14.0236351 15.7666620 15.9880370
16.9646151 17.9343176 18.8375657 19.7932577 21.1323805
21.7257848 22.3499644 23.2571903 23.7003358 24.6766841
26.0915435 27.5308958 28.1745065 30.1803031 31.5385182
31.7606759 32.6565656 33.7322283 34.7766839 35.2978260
36.3872591 36.6285595 38.0728423 38.7288046 39.4562830
40.3675788 40.6609305 41.5377452 41.8763715 42.7691260
43.2615050 43.6442741 44.3532419 44.9381522 45.6272351
47.2312893 47.6970778 48.2657641 49.9287498 50.1339259
51.0688579 51.1317495 52.0684372 53.6501230 53.9646897
54.8636925 55.1317008 55.8867060 56.9967458 57.4063238
58.4261397 59.7691987 59.8826713 61.1532612 61.8390389
62.4977686 63.3581523 63.6778178 64.5787232 64.9579511
65.6505538 66.5806116 67.4065500 67.5780127 69.4434947
69.5271927 70.3598761 70.8724686 71.3791953 71.8931284
72.1492329 72.8253692 72.9219278 73.9069581 74.7987715
75.2670967 75.8232298 76.0779284 77.3295824 77.8272064
78.6316616 79.3739553 79.9991631 81.0355254 81.2344402
81.6349122 82.3004604 82.5624112 84.0411147 84.6308407
85.9424860
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034311 0.0034326 0.0034330 0.0034334 0.0034338
0.0034342 265.0486530 274.0669949 307.6654026 344.2404363
362.4409934 386.4806611 406.6544995 431.1865038 434.2030331
447.2674414 459.8727839 471.3111023 483.1187803 499.1941544
506.1544001 513.3737970 523.6895448 528.6552263 539.4344528
554.6833959 569.7777055 576.3992931 596.5640500 609.8400219
611.9841129 620.5553653 630.6926874 640.3823654 645.1627126
655.0432138 657.2115693 670.0433945 675.7908794 682.1083488
689.9404874 692.4428525 699.8689712 702.7159358 710.1669675
714.2431635 717.3959454 723.1992462 727.9522383 733.5122250
746.2943965 749.9652945 754.4229183 767.3095901 768.8845561
776.0207839 776.4984742 783.5785732 795.3909430 797.7193417
804.3365369 806.2987300 811.8009152 819.8234010 822.7637489
830.0397226 839.5257031 840.3222501 849.1904302 853.9386016
858.4747703 864.3637243 866.5414991 872.6498283 875.2083231
879.8618296 886.0723211 891.5512848 892.6844884 904.9218285
905.4670006 910.8729670 914.1849356 917.4472519 920.7441567
922.3826798 926.6945904 927.3087357 933.5507758 939.1663267
942.1018623 945.5759556 947.1627710 954.9224703 957.9900563
962.9284243 967.4628370 971.2655884 977.5365540 978.7355797
981.1451134 985.1365054 986.7030352 995.4998119 998.9864737
1006.6980707
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2739
Rtb_to_modes> Number of blocs = 179
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: 9.9834E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9918E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9945E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9966E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9989E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.957
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.370
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.027
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 10.05
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 11.14
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 12.67
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 14.02
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 15.77
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 15.99
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 16.96
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 17.93
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 18.84
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 19.79
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 21.13
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 21.73
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 22.35
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 23.26
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 23.70
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 24.68
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 26.09
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 27.53
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 28.17
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 30.18
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 31.54
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 31.76
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 32.66
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 33.73
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 34.78
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 35.30
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 36.39
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 36.63
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 38.07
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 38.73
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 39.46
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 40.37
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 40.66
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 41.54
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 41.88
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 42.77
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 43.26
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 43.64
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 44.35
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 44.94
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 45.63
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 47.23
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 47.70
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 48.27
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 49.93
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 50.13
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 51.07
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 51.13
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 52.07
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 53.65
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 53.96
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 54.86
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 55.13
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 55.89
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 57.00
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 57.41
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 58.43
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 59.77
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 59.88
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 61.15
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 61.84
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 62.50
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 63.36
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 63.68
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 64.58
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 64.96
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 65.65
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 66.58
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 67.41
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 67.58
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 69.44
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 69.53
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 70.36
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 70.87
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 71.38
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 71.89
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 72.15
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 72.83
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 72.92
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 73.91
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 74.80
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 75.27
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 75.82
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 76.08
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 77.33
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 77.83
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 78.63
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 79.37
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 80.00
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 81.04
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 81.23
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 81.63
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 82.30
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 82.56
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 84.04
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 84.63
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 85.94
Rtb_to_modes> 106 vectors, with 1074 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99998 1.00000 1.00000 1.00000 0.99999
1.00000 1.00000 1.00004 1.00003 0.99999
1.00003 1.00000 1.00003 1.00000 1.00002
1.00001 1.00003 1.00000 0.99999 1.00000
1.00001 0.99999 1.00001 1.00001 1.00003
1.00002 1.00002 0.99999 1.00002 1.00002
1.00000 1.00000 0.99999 0.99999 0.99997
1.00002 1.00001 0.99999 1.00000 1.00001
1.00001 1.00001 0.99997 1.00000 1.00009
0.99999 1.00000 0.99997 1.00000 1.00000
0.99998 1.00000 1.00001 1.00000 1.00001
0.99998 1.00001 0.99999 1.00000 0.99998
0.99999 0.99999 0.99999 0.99998 1.00001
0.99999 1.00001 1.00000 1.00001 1.00001
1.00001 1.00000 1.00001 1.00001 1.00000
1.00002 1.00000 1.00000 0.99999 1.00000
1.00002 0.99998 1.00001 1.00002 0.99997
0.99999 1.00001 0.99998 1.00001 0.99998
1.00002 1.00003 0.99998 0.99998 0.99999
1.00000 0.99999 1.00000 1.00001 1.00000
0.99999 0.99999 1.00000 1.00001 1.00000
1.00000
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 49302 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99998 1.00000 1.00000 1.00000 0.99999
1.00000 1.00000 1.00004 1.00003 0.99999
1.00003 1.00000 1.00003 1.00000 1.00002
1.00001 1.00003 1.00000 0.99999 1.00000
1.00001 0.99999 1.00001 1.00001 1.00003
1.00002 1.00002 0.99999 1.00002 1.00002
1.00000 1.00000 0.99999 0.99999 0.99997
1.00002 1.00001 0.99999 1.00000 1.00001
1.00001 1.00001 0.99997 1.00000 1.00009
0.99999 1.00000 0.99997 1.00000 1.00000
0.99998 1.00000 1.00001 1.00000 1.00001
0.99998 1.00001 0.99999 1.00000 0.99998
0.99999 0.99999 0.99999 0.99998 1.00001
0.99999 1.00001 1.00000 1.00001 1.00001
1.00001 1.00000 1.00001 1.00001 1.00000
1.00002 1.00000 1.00000 0.99999 1.00000
1.00002 0.99998 1.00001 1.00002 0.99997
0.99999 1.00001 0.99998 1.00001 0.99998
1.00002 1.00003 0.99998 0.99998 0.99999
1.00000 0.99999 1.00000 1.00001 1.00000
0.99999 0.99999 1.00000 1.00001 1.00000
1.00000
Orthogonality of first eigenvectors (zero expected):
Vector 2: 0.000
Vector 3:-0.000-0.000
Vector 4:-0.000 0.000 0.000
Vector 5:-0.000-0.000 0.000 0.000
Vector 6: 0.000 0.000 0.000 0.000-0.000
Vector 7:-0.000 0.000-0.000 0.000-0.000-0.000
Vector 8: 0.000-0.000 0.000 0.000-0.000-0.000 0.000
Vector 9:-0.000 0.000-0.000 0.000-0.000 0.000-0.000-0.000
Vector 10: 0.000-0.000-0.000-0.000 0.000 0.000-0.000 0.000-0.000
Rtb_to_modes> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2401041138063808977.eigenfacs
Openam> file on opening on unit 10:
2401041138063808977.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401041138063808977.atom
Openam> file on opening on unit 11:
2401041138063808977.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 = 357
First residue number = 442
Last residue number = 798
Number of atoms found = 2739
Mean number per residue = 7.7
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9834E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9918E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9945E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9966E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9989E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.957
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.370
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.027
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 10.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 11.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 12.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 14.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 15.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 15.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 16.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 17.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 18.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 19.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 21.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 21.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 22.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 23.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 23.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 24.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 26.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 27.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 28.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 30.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 31.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 31.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 32.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 33.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 34.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 35.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 36.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 36.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 38.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 38.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 39.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 40.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 40.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 41.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 41.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 42.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 43.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 43.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 44.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 44.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 45.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 47.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 47.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 48.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 49.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 50.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 51.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 51.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 52.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 53.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 53.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 54.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 55.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 55.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 57.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 57.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 58.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 59.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 59.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 61.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 61.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 62.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 63.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 63.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 64.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 64.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 65.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 66.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 67.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 67.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 69.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 69.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 70.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 70.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 71.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 71.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 72.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 72.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 72.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 73.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 74.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 75.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 75.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 76.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 77.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 77.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 78.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 79.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 80.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 81.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 81.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 81.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 82.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 82.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 84.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 84.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 85.94
Bfactors> 106 vectors, 8217 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 6 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 5.957000
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= 0.754 for 357 C-alpha atoms.
Bfactors> = 0.015 +/- 0.02
Bfactors> = 40.577 +/- 9.99
Bfactors> Shiftng-fct= 40.561
Bfactors> Scaling-fct= 570.268
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401041138063808977 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=0
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=100
2401041138063808977.eigenfacs
2401041138063808977.atom
making animated gifs
11 models are in 2401041138063808977.7.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 2401041138063808977.7.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 2401041138063808977.7.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 2401041138063808977 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=0
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=100
2401041138063808977.eigenfacs
2401041138063808977.atom
making animated gifs
11 models are in 2401041138063808977.8.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 2401041138063808977.8.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 2401041138063808977.8.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 2401041138063808977 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=0
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=100
2401041138063808977.eigenfacs
2401041138063808977.atom
making animated gifs
11 models are in 2401041138063808977.9.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 2401041138063808977.9.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 2401041138063808977.9.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 2401041138063808977 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=0
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=100
2401041138063808977.eigenfacs
2401041138063808977.atom
making animated gifs
11 models are in 2401041138063808977.10.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 2401041138063808977.10.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 2401041138063808977.10.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 2401041138063808977 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=-20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=0
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=20
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=40
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=60
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=80
2401041138063808977.eigenfacs
2401041138063808977.atom
calculating perturbed structure for DQ=100
2401041138063808977.eigenfacs
2401041138063808977.atom
making animated gifs
11 models are in 2401041138063808977.11.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 2401041138063808977.11.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 2401041138063808977.11.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
2401041138063808977.10.pdb
2401041138063808977.11.pdb
2401041138063808977.7.pdb
2401041138063808977.8.pdb
2401041138063808977.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m19.441s
user 0m19.409s
sys 0m0.032s
../../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: 2401041138063808977.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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