*** HYDROLASE 22-SEP-98 1BWA ***
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 = 2402091214592054772.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 2402091214592054772.atom to be opened.
Openam> File opened: 2402091214592054772.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 = 198
First residue number = 1
Last residue number = 99
Number of atoms found = 1518
Mean number per residue = 7.7
Pdbmat> Coordinate statistics:
= -11.877002 +/- 8.925558 From: -33.213000 To: 8.421000
= 20.525410 +/- 8.815855 From: 2.731000 To: 39.307000
= 27.891877 +/- 12.028834 From: -0.097000 To: 53.478000
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 5.1995 % Filled.
Pdbmat> 539275 non-zero elements.
Pdbmat> 58913 atom-atom interactions.
Pdbmat> Number per atom= 77.62 +/- 20.83
Maximum number = 118
Minimum number = 20
Pdbmat> Matrix trace = 1.178260E+06
Pdbmat> Larger element = 474.629
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
198 non-zero elements, NRBL set to 1
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 = 2402091214592054772.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 1
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 2402091214592054772.atom to be opened.
Openam> file on opening on unit 11:
2402091214592054772.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 1518 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 1 residue(s) per block.
Blocpdb> 198 residues.
Blocpdb> 7 atoms in block 1
Block first atom: 1
Blocpdb> 9 atoms in block 2
Block first atom: 8
Blocpdb> 7 atoms in block 3
Block first atom: 17
Blocpdb> 7 atoms in block 4
Block first atom: 24
Blocpdb> 8 atoms in block 5
Block first atom: 31
Blocpdb> 14 atoms in block 6
Block first atom: 39
Blocpdb> 9 atoms in block 7
Block first atom: 53
Blocpdb> 11 atoms in block 8
Block first atom: 62
Blocpdb> 7 atoms in block 9
Block first atom: 73
Blocpdb> 8 atoms in block 10
Block first atom: 80
Blocpdb> 7 atoms in block 11
Block first atom: 88
Blocpdb> 7 atoms in block 12
Block first atom: 95
Blocpdb> 8 atoms in block 13
Block first atom: 102
Blocpdb> 9 atoms in block 14
Block first atom: 110
Blocpdb> 8 atoms in block 15
Block first atom: 119
Blocpdb> 4 atoms in block 16
Block first atom: 127
Blocpdb> 4 atoms in block 17
Block first atom: 131
Blocpdb> 9 atoms in block 18
Block first atom: 135
Blocpdb> 8 atoms in block 19
Block first atom: 144
Blocpdb> 9 atoms in block 20
Block first atom: 152
Blocpdb> 9 atoms in block 21
Block first atom: 161
Blocpdb> 5 atoms in block 22
Block first atom: 170
Blocpdb> 8 atoms in block 23
Block first atom: 175
Blocpdb> 8 atoms in block 24
Block first atom: 183
Blocpdb> 8 atoms in block 25
Block first atom: 191
Blocpdb> 7 atoms in block 26
Block first atom: 199
Blocpdb> 4 atoms in block 27
Block first atom: 206
Blocpdb> 5 atoms in block 28
Block first atom: 210
Blocpdb> 8 atoms in block 29
Block first atom: 215
Blocpdb> 8 atoms in block 30
Block first atom: 223
Blocpdb> 7 atoms in block 31
Block first atom: 231
Blocpdb> 7 atoms in block 32
Block first atom: 238
Blocpdb> 8 atoms in block 33
Block first atom: 245
Blocpdb> 9 atoms in block 34
Block first atom: 253
Blocpdb> 9 atoms in block 35
Block first atom: 262
Blocpdb> 8 atoms in block 36
Block first atom: 271
Blocpdb> 6 atoms in block 37
Block first atom: 279
Blocpdb> 8 atoms in block 38
Block first atom: 285
Blocpdb> 7 atoms in block 39
Block first atom: 293
Blocpdb> 4 atoms in block 40
Block first atom: 300
Blocpdb> 11 atoms in block 41
Block first atom: 304
Blocpdb> 14 atoms in block 42
Block first atom: 315
Blocpdb> 9 atoms in block 43
Block first atom: 329
Blocpdb> 7 atoms in block 44
Block first atom: 338
Blocpdb> 9 atoms in block 45
Block first atom: 345
Blocpdb> 8 atoms in block 46
Block first atom: 354
Blocpdb> 8 atoms in block 47
Block first atom: 362
Blocpdb> 4 atoms in block 48
Block first atom: 370
Blocpdb> 4 atoms in block 49
Block first atom: 374
Blocpdb> 8 atoms in block 50
Block first atom: 378
Blocpdb> 4 atoms in block 51
Block first atom: 386
Blocpdb> 4 atoms in block 52
Block first atom: 390
Blocpdb> 11 atoms in block 53
Block first atom: 394
Blocpdb> 8 atoms in block 54
Block first atom: 405
Blocpdb> 9 atoms in block 55
Block first atom: 413
Blocpdb> 7 atoms in block 56
Block first atom: 422
Blocpdb> 11 atoms in block 57
Block first atom: 429
Blocpdb> 9 atoms in block 58
Block first atom: 440
Blocpdb> 12 atoms in block 59
Block first atom: 449
Blocpdb> 8 atoms in block 60
Block first atom: 461
Blocpdb> 9 atoms in block 61
Block first atom: 469
Blocpdb> 8 atoms in block 62
Block first atom: 478
Blocpdb> 8 atoms in block 63
Block first atom: 486
Blocpdb> 8 atoms in block 64
Block first atom: 494
Blocpdb> 9 atoms in block 65
Block first atom: 502
Blocpdb> 8 atoms in block 66
Block first atom: 511
Blocpdb> 6 atoms in block 67
Block first atom: 519
Blocpdb> 4 atoms in block 68
Block first atom: 525
Blocpdb> 10 atoms in block 69
Block first atom: 529
Blocpdb> 9 atoms in block 70
Block first atom: 539
Blocpdb> 5 atoms in block 71
Block first atom: 548
Blocpdb> 8 atoms in block 72
Block first atom: 553
Blocpdb> 4 atoms in block 73
Block first atom: 561
Blocpdb> 7 atoms in block 74
Block first atom: 565
Blocpdb> 7 atoms in block 75
Block first atom: 572
Blocpdb> 8 atoms in block 76
Block first atom: 579
Blocpdb> 7 atoms in block 77
Block first atom: 587
Blocpdb> 4 atoms in block 78
Block first atom: 594
Blocpdb> 7 atoms in block 79
Block first atom: 598
Blocpdb> 7 atoms in block 80
Block first atom: 605
Blocpdb> 7 atoms in block 81
Block first atom: 612
Blocpdb> 11 atoms in block 82
Block first atom: 619
Blocpdb> 8 atoms in block 83
Block first atom: 630
Blocpdb> 7 atoms in block 84
Block first atom: 638
Blocpdb> 8 atoms in block 85
Block first atom: 645
Blocpdb> 4 atoms in block 86
Block first atom: 653
Blocpdb> 11 atoms in block 87
Block first atom: 657
Blocpdb> 8 atoms in block 88
Block first atom: 668
Blocpdb> 8 atoms in block 89
Block first atom: 676
Blocpdb> 8 atoms in block 90
Block first atom: 684
Blocpdb> 7 atoms in block 91
Block first atom: 692
Blocpdb> 9 atoms in block 92
Block first atom: 699
Blocpdb> 8 atoms in block 93
Block first atom: 708
Blocpdb> 4 atoms in block 94
Block first atom: 716
Blocpdb> 6 atoms in block 95
Block first atom: 720
Blocpdb> 7 atoms in block 96
Block first atom: 726
Blocpdb> 8 atoms in block 97
Block first atom: 733
Blocpdb> 8 atoms in block 98
Block first atom: 741
Blocpdb> 11 atoms in block 99
Block first atom: 749
Blocpdb> 7 atoms in block 100
Block first atom: 760
Blocpdb> 9 atoms in block 101
Block first atom: 767
Blocpdb> 7 atoms in block 102
Block first atom: 776
Blocpdb> 7 atoms in block 103
Block first atom: 783
Blocpdb> 8 atoms in block 104
Block first atom: 790
Blocpdb> 14 atoms in block 105
Block first atom: 798
Blocpdb> 9 atoms in block 106
Block first atom: 812
Blocpdb> 11 atoms in block 107
Block first atom: 821
Blocpdb> 7 atoms in block 108
Block first atom: 832
Blocpdb> 8 atoms in block 109
Block first atom: 839
Blocpdb> 7 atoms in block 110
Block first atom: 847
Blocpdb> 7 atoms in block 111
Block first atom: 854
Blocpdb> 8 atoms in block 112
Block first atom: 861
Blocpdb> 9 atoms in block 113
Block first atom: 869
Blocpdb> 8 atoms in block 114
Block first atom: 878
Blocpdb> 4 atoms in block 115
Block first atom: 886
Blocpdb> 4 atoms in block 116
Block first atom: 890
Blocpdb> 9 atoms in block 117
Block first atom: 894
Blocpdb> 8 atoms in block 118
Block first atom: 903
Blocpdb> 9 atoms in block 119
Block first atom: 911
Blocpdb> 9 atoms in block 120
Block first atom: 920
Blocpdb> 5 atoms in block 121
Block first atom: 929
Blocpdb> 8 atoms in block 122
Block first atom: 934
Blocpdb> 8 atoms in block 123
Block first atom: 942
Blocpdb> 8 atoms in block 124
Block first atom: 950
Blocpdb> 7 atoms in block 125
Block first atom: 958
Blocpdb> 4 atoms in block 126
Block first atom: 965
Blocpdb> 5 atoms in block 127
Block first atom: 969
Blocpdb> 8 atoms in block 128
Block first atom: 974
Blocpdb> 8 atoms in block 129
Block first atom: 982
Blocpdb> 7 atoms in block 130
Block first atom: 990
Blocpdb> 7 atoms in block 131
Block first atom: 997
Blocpdb> 8 atoms in block 132
Block first atom: 1004
Blocpdb> 9 atoms in block 133
Block first atom: 1012
Blocpdb> 9 atoms in block 134
Block first atom: 1021
Blocpdb> 8 atoms in block 135
Block first atom: 1030
Blocpdb> 6 atoms in block 136
Block first atom: 1038
Blocpdb> 8 atoms in block 137
Block first atom: 1044
Blocpdb> 7 atoms in block 138
Block first atom: 1052
Blocpdb> 4 atoms in block 139
Block first atom: 1059
Blocpdb> 11 atoms in block 140
Block first atom: 1063
Blocpdb> 14 atoms in block 141
Block first atom: 1074
Blocpdb> 9 atoms in block 142
Block first atom: 1088
Blocpdb> 7 atoms in block 143
Block first atom: 1097
Blocpdb> 9 atoms in block 144
Block first atom: 1104
Blocpdb> 8 atoms in block 145
Block first atom: 1113
Blocpdb> 8 atoms in block 146
Block first atom: 1121
Blocpdb> 4 atoms in block 147
Block first atom: 1129
Blocpdb> 4 atoms in block 148
Block first atom: 1133
Blocpdb> 8 atoms in block 149
Block first atom: 1137
Blocpdb> 4 atoms in block 150
Block first atom: 1145
Blocpdb> 4 atoms in block 151
Block first atom: 1149
Blocpdb> 11 atoms in block 152
Block first atom: 1153
Blocpdb> 8 atoms in block 153
Block first atom: 1164
Blocpdb> 9 atoms in block 154
Block first atom: 1172
Blocpdb> 7 atoms in block 155
Block first atom: 1181
Blocpdb> 11 atoms in block 156
Block first atom: 1188
Blocpdb> 9 atoms in block 157
Block first atom: 1199
Blocpdb> 12 atoms in block 158
Block first atom: 1208
Blocpdb> 8 atoms in block 159
Block first atom: 1220
Blocpdb> 9 atoms in block 160
Block first atom: 1228
Blocpdb> 8 atoms in block 161
Block first atom: 1237
Blocpdb> 8 atoms in block 162
Block first atom: 1245
Blocpdb> 8 atoms in block 163
Block first atom: 1253
Blocpdb> 9 atoms in block 164
Block first atom: 1261
Blocpdb> 8 atoms in block 165
Block first atom: 1270
Blocpdb> 6 atoms in block 166
Block first atom: 1278
Blocpdb> 4 atoms in block 167
Block first atom: 1284
Blocpdb> 10 atoms in block 168
Block first atom: 1288
Blocpdb> 9 atoms in block 169
Block first atom: 1298
Blocpdb> 5 atoms in block 170
Block first atom: 1307
Blocpdb> 8 atoms in block 171
Block first atom: 1312
Blocpdb> 4 atoms in block 172
Block first atom: 1320
Blocpdb> 7 atoms in block 173
Block first atom: 1324
Blocpdb> 7 atoms in block 174
Block first atom: 1331
Blocpdb> 8 atoms in block 175
Block first atom: 1338
Blocpdb> 7 atoms in block 176
Block first atom: 1346
Blocpdb> 4 atoms in block 177
Block first atom: 1353
Blocpdb> 7 atoms in block 178
Block first atom: 1357
Blocpdb> 7 atoms in block 179
Block first atom: 1364
Blocpdb> 7 atoms in block 180
Block first atom: 1371
Blocpdb> 11 atoms in block 181
Block first atom: 1378
Blocpdb> 8 atoms in block 182
Block first atom: 1389
Blocpdb> 7 atoms in block 183
Block first atom: 1397
Blocpdb> 8 atoms in block 184
Block first atom: 1404
Blocpdb> 4 atoms in block 185
Block first atom: 1412
Blocpdb> 11 atoms in block 186
Block first atom: 1416
Blocpdb> 8 atoms in block 187
Block first atom: 1427
Blocpdb> 8 atoms in block 188
Block first atom: 1435
Blocpdb> 8 atoms in block 189
Block first atom: 1443
Blocpdb> 7 atoms in block 190
Block first atom: 1451
Blocpdb> 9 atoms in block 191
Block first atom: 1458
Blocpdb> 8 atoms in block 192
Block first atom: 1467
Blocpdb> 4 atoms in block 193
Block first atom: 1475
Blocpdb> 6 atoms in block 194
Block first atom: 1479
Blocpdb> 7 atoms in block 195
Block first atom: 1485
Blocpdb> 8 atoms in block 196
Block first atom: 1492
Blocpdb> 8 atoms in block 197
Block first atom: 1500
Blocpdb> 11 atoms in block 198
Block first atom: 1507
Blocpdb> 198 blocks.
Blocpdb> At most, 14 atoms in each of them.
Blocpdb> At least, 4 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> 539473 matrix lines read.
Prepmat> Matrix order = 4554
Prepmat> Matrix trace = 1178260.0000
Prepmat> Last element read: 4554 4554 291.3345
Prepmat> 19702 lines saved.
Prepmat> 17227 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: 1518
RTB> Total mass = 1518.0000
RTB> Number of atoms found in matrix: 1518
RTB> Number of blocks = 198
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 285824.6846
RTB> 86094 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 = 1188
Diagstd> Nb of non-zero elements: 86094
Diagstd> Projected matrix trace = 285824.6846
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1188 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 285824.6846
Diagstd> Best zero-eigenvalue found : 0.000000
Diagstd> 6 zero-eigenvalues, that is, below or equal to: 0.0000000
Diagstd> Selected eigenvalues:
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 2.8185732 3.0964416 4.9898054 6.7769402
7.5006370 8.8884821 10.1455255 11.2718253 11.9156847
13.7348575 15.9042992 17.8958815 18.8224211 19.6330129
20.3782344 20.9643891 21.8944559 24.5916571 24.8850082
25.2604100 26.7673651 27.1497230 27.8761964 28.6187811
30.0270583 31.0237566 31.6333532 32.1116845 33.9523663
34.8320543 35.9802864 37.0457253 37.5142569 37.7135445
38.7646309 39.8538640 40.1821528 40.8750804 41.6375570
42.8306921 43.0504464 43.4356470 44.3813184 45.2517098
46.3015709 46.6192868 46.9216203 47.6782139 48.9383793
49.0086565 50.2868188 50.4038293 50.8941414 51.3198329
53.1541716 53.9146190 54.1635356 54.7108695 55.3519619
56.2718530 57.5710247 57.9038388 58.1816775 58.9078670
60.1812097 61.0701108 61.8420746 62.2438742 63.3024042
63.9334527 64.3357961 65.1887179 65.9777621 66.7416363
67.6857379 68.0669222 69.0635411 69.2963499 69.9289942
70.9290947 71.4900997 73.0090324 74.4429111 75.2114303
75.5528339 76.1031200 76.4429078 78.3793050 78.6434223
79.7195752 80.4118754 80.7702460 81.5486936 82.0972019
82.8239138 83.2258217 83.7238595 84.1581216 85.0661616
85.7124022
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034316 0.0034328 0.0034334 0.0034338 0.0034345
0.0034348 182.3097673 191.0850586 242.5699990 282.6910819
297.4023222 323.7494810 345.8856568 364.5796338 374.8476412
402.4457630 433.0644643 459.3797297 471.1216069 481.1591577
490.2059261 497.2060295 508.1154011 538.5043024 541.7066596
545.7773114 561.8211591 565.8195931 573.3397309 580.9260434
595.0475534 604.8427404 610.7562155 615.3565448 632.7473052
640.8919620 651.3697537 660.9434931 665.1099646 666.8742614
676.1033800 685.5363652 688.3540636 694.2639103 700.7093300
710.6779259 712.4987551 715.6792531 723.4281101 730.4874799
738.9127205 741.4435522 743.8438565 749.8169767 759.6614210
760.2066751 770.0560933 770.9514793 774.6921876 777.9253022
791.7060381 797.3491777 799.1876853 803.2155152 807.9077787
814.5934025 823.9431736 826.3213206 828.3014077 833.4545637
842.4143126 848.6129094 853.9595615 856.7292381 863.9833690
868.2791245 871.0069492 876.7615586 882.0517594 887.1431539
893.3957132 895.9078399 902.4428351 903.9625946 908.0796037
914.5500725 918.1597104 927.8624011 936.9295881 941.7534158
943.8884239 947.3195744 949.4320313 961.3819951 963.0004332
969.5668720 973.7677247 975.9352015 980.6268589 983.9192514
988.2644085 990.6593120 993.6190296 996.1925674 1001.5524521
1005.3496099
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 1518
Rtb_to_modes> Number of blocs = 198
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: 9.9865E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9934E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9967E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9993E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 2.819
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 3.096
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 4.990
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 6.777
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 7.501
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 8.888
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 10.15
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 11.27
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 11.92
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 13.73
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 15.90
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 17.90
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 18.82
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 19.63
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 20.38
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 20.96
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 21.89
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 24.59
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 24.89
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 25.26
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 26.77
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 27.15
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 27.88
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 28.62
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 30.03
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 31.02
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 31.63
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 32.11
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 33.95
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 34.83
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 35.98
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 37.05
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 37.51
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 37.71
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 38.76
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 39.85
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 40.18
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 40.88
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 41.64
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 42.83
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 43.05
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 43.44
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 44.38
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 45.25
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 46.30
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 46.62
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 46.92
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 47.68
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 48.94
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 49.01
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 50.29
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 50.40
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 50.89
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 51.32
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 53.15
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 53.91
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 54.16
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 54.71
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 55.35
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 56.27
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 57.57
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 57.90
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 58.18
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 58.91
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 60.18
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 61.07
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 61.84
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 62.24
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 63.30
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 63.93
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 64.34
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 65.19
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 65.98
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 66.74
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 67.69
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 68.07
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 69.06
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 69.30
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 69.93
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 70.93
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 71.49
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 73.01
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 74.44
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 75.21
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 75.55
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 76.10
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 76.44
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 78.38
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 78.64
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 79.72
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 80.41
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 80.77
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 81.55
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 82.10
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 82.82
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 83.23
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 83.72
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 84.16
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 85.07
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 85.71
Rtb_to_modes> 106 vectors, with 1188 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00000 1.00000 1.00000 1.00000
1.00000 0.99999 1.00002 0.99998 1.00001
1.00001 1.00000 0.99998 1.00000 0.99999
1.00000 1.00000 0.99999 1.00002 0.99999
1.00003 1.00000 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 0.99998 0.99998
0.99998 1.00001 1.00002 1.00002 0.99998
0.99999 0.99999 1.00000 1.00003 0.99999
1.00002 1.00000 0.99999 0.99999 0.99999
0.99999 1.00000 1.00001 1.00001 0.99999
1.00000 1.00001 0.99999 0.99999 0.99998
0.99998 0.99998 1.00000 0.99999 1.00000
1.00000 1.00001 1.00002 1.00001 1.00004
0.99998 0.99999 1.00001 1.00000 0.99999
1.00002 1.00001 1.00001 1.00000 0.99998
1.00002 1.00001 1.00000 1.00000 1.00003
0.99999 1.00000 1.00001 0.99998 0.99997
0.99998 1.00001 1.00002 1.00002 1.00001
1.00000 0.99998 0.99999 1.00000 0.99999
1.00000 1.00001 0.99998 0.99999 0.99998
0.99999 0.99999 1.00000 1.00000 1.00001
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 27324 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00000 1.00000 1.00000 1.00000
1.00000 0.99999 1.00002 0.99998 1.00001
1.00001 1.00000 0.99998 1.00000 0.99999
1.00000 1.00000 0.99999 1.00002 0.99999
1.00003 1.00000 1.00000 1.00000 1.00000
1.00000 1.00001 0.99999 0.99998 0.99998
0.99998 1.00001 1.00002 1.00002 0.99998
0.99999 0.99999 1.00000 1.00003 0.99999
1.00002 1.00000 0.99999 0.99999 0.99999
0.99999 1.00000 1.00001 1.00001 0.99999
1.00000 1.00001 0.99999 0.99999 0.99998
0.99998 0.99998 1.00000 0.99999 1.00000
1.00000 1.00001 1.00002 1.00001 1.00004
0.99998 0.99999 1.00001 1.00000 0.99999
1.00002 1.00001 1.00001 1.00000 0.99998
1.00002 1.00001 1.00000 1.00000 1.00003
0.99999 1.00000 1.00001 0.99998 0.99997
0.99998 1.00001 1.00002 1.00002 1.00001
1.00000 0.99998 0.99999 1.00000 0.99999
1.00000 1.00001 0.99998 0.99999 0.99998
0.99999 0.99999 1.00000 1.00000 1.00001
0.99999
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> 2402091214592054772.eigenfacs
Openam> file on opening on unit 10:
2402091214592054772.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402091214592054772.atom
Openam> file on opening on unit 11:
2402091214592054772.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 = 198
First residue number = 1
Last residue number = 99
Number of atoms found = 1518
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: 9.9865E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9934E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9967E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9993E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 2.819
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 3.096
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 4.990
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 6.777
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 7.501
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 8.888
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 10.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 11.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 11.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 13.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 15.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 17.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 18.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 19.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 20.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 20.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 21.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 24.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 24.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 25.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 26.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 27.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 27.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 28.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 30.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 31.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 31.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 32.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 33.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 34.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 35.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 37.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 37.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 37.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 38.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 39.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 40.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 40.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 41.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 42.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 43.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 43.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 44.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 45.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 46.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 46.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 46.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 47.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 48.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 49.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 50.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 50.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 50.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 51.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 53.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 53.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 54.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 54.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 55.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 56.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 57.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 57.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 58.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 58.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 60.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 61.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 61.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 62.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 63.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 63.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 64.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 65.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 65.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 66.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 67.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 68.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 69.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 69.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 69.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 70.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 71.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 73.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 74.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 75.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 75.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 76.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 76.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 78.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 78.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 79.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 80.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 80.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 81.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 82.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 82.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 83.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 83.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 84.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 85.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 85.71
Bfactors> 106 vectors, 4554 coordinates in file.
Openam> file on opening on unit 12:
bfactors.pred
Bfactors> Best zero-eigenvalue found : 0.000000
Bfactors> 6 eigenvalues less than : 0.000000
Bfactors> Lowest non-zero eigenvalue : 2.819000
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= 0.641 for 198 C-alpha atoms.
Bfactors> = 0.031 +/- 0.02
Bfactors> = 24.034 +/- 8.51
Bfactors> Shiftng-fct= 24.003
Bfactors> Scaling-fct= 361.853
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2402091214592054772 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=0
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=100
2402091214592054772.eigenfacs
2402091214592054772.atom
making animated gifs
11 models are in 2402091214592054772.7.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 2402091214592054772.7.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 2402091214592054772.7.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 2402091214592054772 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=0
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=100
2402091214592054772.eigenfacs
2402091214592054772.atom
making animated gifs
11 models are in 2402091214592054772.8.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 2402091214592054772.8.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 2402091214592054772.8.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 2402091214592054772 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=0
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=100
2402091214592054772.eigenfacs
2402091214592054772.atom
making animated gifs
11 models are in 2402091214592054772.9.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 2402091214592054772.9.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 2402091214592054772.9.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 2402091214592054772 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=0
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=100
2402091214592054772.eigenfacs
2402091214592054772.atom
making animated gifs
11 models are in 2402091214592054772.10.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 2402091214592054772.10.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 2402091214592054772.10.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 2402091214592054772 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=-20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=0
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=20
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=40
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=60
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=80
2402091214592054772.eigenfacs
2402091214592054772.atom
calculating perturbed structure for DQ=100
2402091214592054772.eigenfacs
2402091214592054772.atom
making animated gifs
11 models are in 2402091214592054772.11.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 2402091214592054772.11.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 2402091214592054772.11.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
2402091214592054772.10.pdb
2402091214592054772.11.pdb
2402091214592054772.7.pdb
2402091214592054772.8.pdb
2402091214592054772.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m22.329s
user 0m22.304s
sys 0m0.024s
../../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: 2402091214592054772.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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