*** 2bat ***
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 = 2402141747412793666.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 2402141747412793666.atom to be opened.
Openam> File opened: 2402141747412793666.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 = 388
First residue number = 82
Last residue number = 469
Number of atoms found = 3022
Mean number per residue = 7.8
Pdbmat> Coordinate statistics:
= 84.810950 +/- 10.277936 From: 60.224000 To: 110.778000
= 93.342451 +/- 11.735594 From: 68.946000 To: 124.736000
= 56.706604 +/- 11.707563 From: 28.965000 To: 85.417000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 2.9693 % Filled.
Pdbmat> 1220414 non-zero elements.
Pdbmat> 133608 atom-atom interactions.
Pdbmat> Number per atom= 88.42 +/- 23.87
Maximum number = 136
Minimum number = 8
Pdbmat> Matrix trace = 2.672160E+06
Pdbmat> Larger element = 488.730
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
388 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 = 2402141747412793666.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 2402141747412793666.atom to be opened.
Openam> file on opening on unit 11:
2402141747412793666.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 3022 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> 388 residues.
Blocpdb> 16 atoms in block 1
Block first atom: 1
Blocpdb> 23 atoms in block 2
Block first atom: 17
Blocpdb> 22 atoms in block 3
Block first atom: 40
Blocpdb> 15 atoms in block 4
Block first atom: 62
Blocpdb> 16 atoms in block 5
Block first atom: 77
Blocpdb> 15 atoms in block 6
Block first atom: 93
Blocpdb> 15 atoms in block 7
Block first atom: 108
Blocpdb> 15 atoms in block 8
Block first atom: 123
Blocpdb> 12 atoms in block 9
Block first atom: 138
Blocpdb> 17 atoms in block 10
Block first atom: 150
Blocpdb> 17 atoms in block 11
Block first atom: 167
Blocpdb> 14 atoms in block 12
Block first atom: 184
Blocpdb> 19 atoms in block 13
Block first atom: 198
Blocpdb> 14 atoms in block 14
Block first atom: 217
Blocpdb> 9 atoms in block 15
Block first atom: 231
Blocpdb> 12 atoms in block 16
Block first atom: 240
Blocpdb> 22 atoms in block 17
Block first atom: 252
Blocpdb> 14 atoms in block 18
Block first atom: 274
Blocpdb> 20 atoms in block 19
Block first atom: 288
Blocpdb> 19 atoms in block 20
Block first atom: 308
Blocpdb> 13 atoms in block 21
Block first atom: 327
Blocpdb> 14 atoms in block 22
Block first atom: 340
Blocpdb> 14 atoms in block 23
Block first atom: 354
Blocpdb> 15 atoms in block 24
Block first atom: 368
Blocpdb> 21 atoms in block 25
Block first atom: 383
Blocpdb> 16 atoms in block 26
Block first atom: 404
Blocpdb> 12 atoms in block 27
Block first atom: 420
Blocpdb> 13 atoms in block 28
Block first atom: 432
Blocpdb> 14 atoms in block 29
Block first atom: 445
Blocpdb> 16 atoms in block 30
Block first atom: 459
Blocpdb> 17 atoms in block 31
Block first atom: 475
Blocpdb> 16 atoms in block 32
Block first atom: 492
Blocpdb> 16 atoms in block 33
Block first atom: 508
Blocpdb> 14 atoms in block 34
Block first atom: 524
Blocpdb> 18 atoms in block 35
Block first atom: 538
Blocpdb> 19 atoms in block 36
Block first atom: 556
Blocpdb> 17 atoms in block 37
Block first atom: 575
Blocpdb> 18 atoms in block 38
Block first atom: 592
Blocpdb> 16 atoms in block 39
Block first atom: 610
Blocpdb> 16 atoms in block 40
Block first atom: 626
Blocpdb> 17 atoms in block 41
Block first atom: 642
Blocpdb> 11 atoms in block 42
Block first atom: 659
Blocpdb> 18 atoms in block 43
Block first atom: 670
Blocpdb> 18 atoms in block 44
Block first atom: 688
Blocpdb> 11 atoms in block 45
Block first atom: 706
Blocpdb> 20 atoms in block 46
Block first atom: 717
Blocpdb> 13 atoms in block 47
Block first atom: 737
Blocpdb> 13 atoms in block 48
Block first atom: 750
Blocpdb> 20 atoms in block 49
Block first atom: 763
Blocpdb> 12 atoms in block 50
Block first atom: 783
Blocpdb> 12 atoms in block 51
Block first atom: 795
Blocpdb> 18 atoms in block 52
Block first atom: 807
Blocpdb> 13 atoms in block 53
Block first atom: 825
Blocpdb> 19 atoms in block 54
Block first atom: 838
Blocpdb> 18 atoms in block 55
Block first atom: 857
Blocpdb> 13 atoms in block 56
Block first atom: 875
Blocpdb> 15 atoms in block 57
Block first atom: 888
Blocpdb> 12 atoms in block 58
Block first atom: 903
Blocpdb> 17 atoms in block 59
Block first atom: 915
Blocpdb> 13 atoms in block 60
Block first atom: 932
Blocpdb> 12 atoms in block 61
Block first atom: 945
Blocpdb> 17 atoms in block 62
Block first atom: 957
Blocpdb> 20 atoms in block 63
Block first atom: 974
Blocpdb> 12 atoms in block 64
Block first atom: 994
Blocpdb> 19 atoms in block 65
Block first atom: 1006
Blocpdb> 15 atoms in block 66
Block first atom: 1025
Blocpdb> 14 atoms in block 67
Block first atom: 1040
Blocpdb> 10 atoms in block 68
Block first atom: 1054
Blocpdb> 20 atoms in block 69
Block first atom: 1064
Blocpdb> 17 atoms in block 70
Block first atom: 1084
Blocpdb> 16 atoms in block 71
Block first atom: 1101
Blocpdb> 18 atoms in block 72
Block first atom: 1117
Blocpdb> 18 atoms in block 73
Block first atom: 1135
Blocpdb> 15 atoms in block 74
Block first atom: 1153
Blocpdb> 13 atoms in block 75
Block first atom: 1168
Blocpdb> 14 atoms in block 76
Block first atom: 1181
Blocpdb> 12 atoms in block 77
Block first atom: 1195
Blocpdb> 13 atoms in block 78
Block first atom: 1207
Blocpdb> 14 atoms in block 79
Block first atom: 1220
Blocpdb> 15 atoms in block 80
Block first atom: 1234
Blocpdb> 15 atoms in block 81
Block first atom: 1249
Blocpdb> 10 atoms in block 82
Block first atom: 1264
Blocpdb> 11 atoms in block 83
Block first atom: 1274
Blocpdb> 15 atoms in block 84
Block first atom: 1285
Blocpdb> 13 atoms in block 85
Block first atom: 1300
Blocpdb> 18 atoms in block 86
Block first atom: 1313
Blocpdb> 16 atoms in block 87
Block first atom: 1331
Blocpdb> 19 atoms in block 88
Block first atom: 1347
Blocpdb> 18 atoms in block 89
Block first atom: 1366
Blocpdb> 13 atoms in block 90
Block first atom: 1384
Blocpdb> 15 atoms in block 91
Block first atom: 1397
Blocpdb> 18 atoms in block 92
Block first atom: 1412
Blocpdb> 13 atoms in block 93
Block first atom: 1430
Blocpdb> 13 atoms in block 94
Block first atom: 1443
Blocpdb> 10 atoms in block 95
Block first atom: 1456
Blocpdb> 14 atoms in block 96
Block first atom: 1466
Blocpdb> 17 atoms in block 97
Block first atom: 1480
Blocpdb> 18 atoms in block 98
Block first atom: 1497
Blocpdb> 12 atoms in block 99
Block first atom: 1515
Blocpdb> 18 atoms in block 100
Block first atom: 1527
Blocpdb> 18 atoms in block 101
Block first atom: 1545
Blocpdb> 19 atoms in block 102
Block first atom: 1563
Blocpdb> 11 atoms in block 103
Block first atom: 1582
Blocpdb> 17 atoms in block 104
Block first atom: 1593
Blocpdb> 14 atoms in block 105
Block first atom: 1610
Blocpdb> 19 atoms in block 106
Block first atom: 1624
Blocpdb> 22 atoms in block 107
Block first atom: 1643
Blocpdb> 13 atoms in block 108
Block first atom: 1665
Blocpdb> 14 atoms in block 109
Block first atom: 1678
Blocpdb> 18 atoms in block 110
Block first atom: 1692
Blocpdb> 14 atoms in block 111
Block first atom: 1710
Blocpdb> 16 atoms in block 112
Block first atom: 1724
Blocpdb> 16 atoms in block 113
Block first atom: 1740
Blocpdb> 17 atoms in block 114
Block first atom: 1756
Blocpdb> 18 atoms in block 115
Block first atom: 1773
Blocpdb> 16 atoms in block 116
Block first atom: 1791
Blocpdb> 12 atoms in block 117
Block first atom: 1807
Blocpdb> 19 atoms in block 118
Block first atom: 1819
Blocpdb> 12 atoms in block 119
Block first atom: 1838
Blocpdb> 12 atoms in block 120
Block first atom: 1850
Blocpdb> 11 atoms in block 121
Block first atom: 1862
Blocpdb> 15 atoms in block 122
Block first atom: 1873
Blocpdb> 18 atoms in block 123
Block first atom: 1888
Blocpdb> 16 atoms in block 124
Block first atom: 1906
Blocpdb> 19 atoms in block 125
Block first atom: 1922
Blocpdb> 12 atoms in block 126
Block first atom: 1941
Blocpdb> 14 atoms in block 127
Block first atom: 1953
Blocpdb> 14 atoms in block 128
Block first atom: 1967
Blocpdb> 19 atoms in block 129
Block first atom: 1981
Blocpdb> 15 atoms in block 130
Block first atom: 2000
Blocpdb> 17 atoms in block 131
Block first atom: 2015
Blocpdb> 15 atoms in block 132
Block first atom: 2032
Blocpdb> 16 atoms in block 133
Block first atom: 2047
Blocpdb> 11 atoms in block 134
Block first atom: 2063
Blocpdb> 13 atoms in block 135
Block first atom: 2074
Blocpdb> 19 atoms in block 136
Block first atom: 2087
Blocpdb> 19 atoms in block 137
Block first atom: 2106
Blocpdb> 12 atoms in block 138
Block first atom: 2125
Blocpdb> 16 atoms in block 139
Block first atom: 2137
Blocpdb> 22 atoms in block 140
Block first atom: 2153
Blocpdb> 12 atoms in block 141
Block first atom: 2175
Blocpdb> 18 atoms in block 142
Block first atom: 2187
Blocpdb> 14 atoms in block 143
Block first atom: 2205
Blocpdb> 17 atoms in block 144
Block first atom: 2219
Blocpdb> 19 atoms in block 145
Block first atom: 2236
Blocpdb> 10 atoms in block 146
Block first atom: 2255
Blocpdb> 21 atoms in block 147
Block first atom: 2265
Blocpdb> 18 atoms in block 148
Block first atom: 2286
Blocpdb> 16 atoms in block 149
Block first atom: 2304
Blocpdb> 12 atoms in block 150
Block first atom: 2320
Blocpdb> 18 atoms in block 151
Block first atom: 2332
Blocpdb> 13 atoms in block 152
Block first atom: 2350
Blocpdb> 15 atoms in block 153
Block first atom: 2363
Blocpdb> 15 atoms in block 154
Block first atom: 2378
Blocpdb> 15 atoms in block 155
Block first atom: 2393
Blocpdb> 16 atoms in block 156
Block first atom: 2408
Blocpdb> 20 atoms in block 157
Block first atom: 2424
Blocpdb> 15 atoms in block 158
Block first atom: 2444
Blocpdb> 15 atoms in block 159
Block first atom: 2459
Blocpdb> 14 atoms in block 160
Block first atom: 2474
Blocpdb> 19 atoms in block 161
Block first atom: 2488
Blocpdb> 10 atoms in block 162
Block first atom: 2507
Blocpdb> 18 atoms in block 163
Block first atom: 2517
Blocpdb> 12 atoms in block 164
Block first atom: 2535
Blocpdb> 17 atoms in block 165
Block first atom: 2547
Blocpdb> 16 atoms in block 166
Block first atom: 2564
Blocpdb> 13 atoms in block 167
Block first atom: 2580
Blocpdb> 12 atoms in block 168
Block first atom: 2593
Blocpdb> 16 atoms in block 169
Block first atom: 2605
Blocpdb> 17 atoms in block 170
Block first atom: 2621
Blocpdb> 23 atoms in block 171
Block first atom: 2638
Blocpdb> 16 atoms in block 172
Block first atom: 2661
Blocpdb> 16 atoms in block 173
Block first atom: 2677
Blocpdb> 15 atoms in block 174
Block first atom: 2693
Blocpdb> 20 atoms in block 175
Block first atom: 2708
Blocpdb> 18 atoms in block 176
Block first atom: 2728
Blocpdb> 18 atoms in block 177
Block first atom: 2746
Blocpdb> 21 atoms in block 178
Block first atom: 2764
Blocpdb> 21 atoms in block 179
Block first atom: 2785
Blocpdb> 14 atoms in block 180
Block first atom: 2806
Blocpdb> 14 atoms in block 181
Block first atom: 2820
Blocpdb> 14 atoms in block 182
Block first atom: 2834
Blocpdb> 17 atoms in block 183
Block first atom: 2848
Blocpdb> 11 atoms in block 184
Block first atom: 2865
Blocpdb> 10 atoms in block 185
Block first atom: 2876
Blocpdb> 19 atoms in block 186
Block first atom: 2886
Blocpdb> 11 atoms in block 187
Block first atom: 2905
Blocpdb> 10 atoms in block 188
Block first atom: 2916
Blocpdb> 21 atoms in block 189
Block first atom: 2926
Blocpdb> 12 atoms in block 190
Block first atom: 2947
Blocpdb> 13 atoms in block 191
Block first atom: 2959
Blocpdb> 16 atoms in block 192
Block first atom: 2972
Blocpdb> 19 atoms in block 193
Block first atom: 2988
Blocpdb> 16 atoms in block 194
Block first atom: 3006
Blocpdb> 194 blocks.
Blocpdb> At most, 23 atoms in each of them.
Blocpdb> At least, 9 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> 1220608 matrix lines read.
Prepmat> Matrix order = 9066
Prepmat> Matrix trace = 2672160.0000
Prepmat> Last element read: 9066 9066 271.3177
Prepmat> 18916 lines saved.
Prepmat> 16577 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: 3022
RTB> Total mass = 3022.0000
RTB> Number of atoms found in matrix: 3022
RTB> Number of blocks = 194
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 294977.0182
RTB> 81258 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 = 1164
Diagstd> Nb of non-zero elements: 81258
Diagstd> Projected matrix trace = 294977.0182
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1164 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 294977.0182
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 4.4713764 5.5221735 7.7505278 9.1796133
9.3082548 10.1434911 10.7221994 13.0718792 13.5009197
14.0569177 14.4422896 16.1202594 16.8123813 16.9689142
17.6997182 18.2069424 18.9911062 19.7793150 21.0059874
22.1255391 22.9334014 23.5666003 23.8363324 24.2300839
24.7335126 25.9867983 26.3708332 27.1275965 28.2440619
28.8056055 29.5906657 30.8902394 31.7604128 32.3982087
32.6531253 33.0188980 33.6710979 34.1667160 35.6714469
35.9567552 36.7500728 37.3816841 37.9620887 38.1396311
38.9444995 40.1291893 41.3225218 41.9402744 42.2849083
43.6023002 43.6736872 44.7199522 45.9689113 46.2305847
46.3714939 48.0977626 48.4620650 49.5913888 49.9756447
51.2259001 51.9465023 52.3904505 52.6684617 53.0958995
53.7373162 54.2884423 55.0302176 55.5900965 55.6445324
56.8430777 57.8938538 58.2614976 58.4477403 59.6030759
60.0717097 60.4292134 61.3578277 62.3364958 62.9380233
63.8847322 64.8637508 65.1034004 65.9476297 66.2592088
67.4513468 68.0116089 68.4861968 68.6512658 69.6548168
70.2983087 71.5788854 71.9302970 72.9595996 73.1612583
73.8056919 74.3202086 75.1624466 75.7893626 76.1537212
76.9175628
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034317 0.0034326 0.0034333 0.0034335 0.0034337
0.0034346 229.6232694 255.1821568 302.3158516 329.0087696
331.3060851 345.8509764 355.5799143 392.6126540 399.0037319
407.1367739 412.6798896 435.9947841 445.2561186 447.3241106
456.8550784 463.3549317 473.2279767 482.9485919 497.6990719
510.7897934 520.0313391 527.1615765 530.1698140 534.5308054
540.0552342 553.5688807 557.6442212 565.5889795 577.1103426
582.8191112 590.7077222 603.5398033 611.9815784 618.0957811
620.5226777 623.9884737 630.1209500 634.7415081 648.5681884
651.1567202 658.3007992 663.9336980 669.0681093 670.6308447
677.6701301 687.9002596 698.0534680 703.2518996 706.1353882
717.0508925 717.6376408 726.1827789 736.2535288 738.3460799
739.4704500 753.1087919 755.9555126 764.7128988 767.6698479
777.2130415 782.6605356 785.9978295 788.0805286 791.2719516
796.0370222 800.1086588 805.5562940 809.6437991 810.0401190
818.7174980 826.2500718 828.8693914 830.1931450 838.3582002
841.6475751 844.1483013 850.6095768 857.3664258 861.4931522
867.9482257 874.5734913 876.1876280 881.8503176 883.9310773
891.8474875 895.5437446 898.6628839 899.7452343 906.2976575
910.4743564 918.7296784 920.9821372 927.5482305 928.8292074
932.9109878 936.1571104 941.4466932 945.3647565 947.6344601
952.3751123
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 3022
Rtb_to_modes> Number of blocs = 194
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: 9.9869E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9922E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9960E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9974E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 9.9982E-10
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 4.471
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 5.522
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 7.751
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 9.180
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 9.308
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 10.14
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 10.72
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 13.07
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 13.50
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 14.06
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 14.44
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 16.12
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 16.81
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 16.97
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 17.70
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 18.21
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 18.99
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 19.78
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 21.01
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 22.13
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 22.93
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 23.57
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 23.84
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 24.23
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 24.73
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 25.99
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 26.37
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 27.13
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 28.24
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 28.81
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 29.59
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 30.89
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 31.76
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 32.40
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 32.65
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 33.02
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 33.67
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 34.17
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 35.67
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 35.96
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 36.75
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 37.38
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 37.96
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 38.14
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 38.94
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 40.13
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 41.32
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 41.94
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 42.28
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 43.60
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 43.67
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 44.72
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 45.97
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 46.23
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 46.37
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 48.10
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 48.46
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 49.59
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 49.98
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 51.23
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 51.95
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 52.39
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 52.67
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 53.10
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 53.74
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 54.29
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 55.03
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 55.59
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 55.64
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 56.84
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 57.89
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 58.26
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 58.45
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 59.60
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 60.07
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 60.43
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 61.36
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 62.34
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 62.94
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 63.88
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 64.86
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 65.10
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 65.95
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 66.26
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 67.45
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 68.01
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 68.49
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 68.65
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 69.65
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 70.30
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 71.58
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 71.93
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 72.96
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 73.16
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 73.81
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 74.32
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 75.16
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 75.79
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 76.15
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 76.92
Rtb_to_modes> 106 vectors, with 1164 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 0.99995 1.00000 0.99998 1.00001
1.00001 1.00000 1.00000 1.00003 1.00002
1.00005 1.00000 1.00000 1.00000 1.00004
0.99998 0.99999 0.99998 0.99998 1.00000
1.00002 1.00000 0.99998 0.99997 1.00000
1.00000 1.00002 1.00002 1.00001 0.99999
1.00002 1.00001 1.00002 1.00000 0.99998
1.00002 0.99999 1.00000 0.99999 0.99997
0.99998 0.99999 1.00000 1.00003 1.00000
1.00001 0.99999 0.99999 0.99999 1.00001
1.00000 1.00002 1.00001 0.99999 1.00001
1.00000 1.00002 1.00000 1.00002 1.00001
0.99999 1.00000 1.00000 1.00002 1.00000
1.00000 1.00000 1.00001 1.00000 1.00000
0.99998 1.00000 0.99999 1.00002 1.00002
1.00000 1.00000 1.00000 1.00001 1.00003
0.99999 0.99998 0.99999 0.99998 1.00000
1.00000 1.00000 1.00001 0.99998 0.99999
0.99999 1.00000 1.00000 1.00000 0.99999
1.00000 0.99999 0.99999 1.00001 1.00000
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 54396 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 0.99995 1.00000 0.99998 1.00001
1.00001 1.00000 1.00000 1.00003 1.00002
1.00005 1.00000 1.00000 1.00000 1.00004
0.99998 0.99999 0.99998 0.99998 1.00000
1.00002 1.00000 0.99998 0.99997 1.00000
1.00000 1.00002 1.00002 1.00001 0.99999
1.00002 1.00001 1.00002 1.00000 0.99998
1.00002 0.99999 1.00000 0.99999 0.99997
0.99998 0.99999 1.00000 1.00003 1.00000
1.00001 0.99999 0.99999 0.99999 1.00001
1.00000 1.00002 1.00001 0.99999 1.00001
1.00000 1.00002 1.00000 1.00002 1.00001
0.99999 1.00000 1.00000 1.00002 1.00000
1.00000 1.00000 1.00001 1.00000 1.00000
0.99998 1.00000 0.99999 1.00002 1.00002
1.00000 1.00000 1.00000 1.00001 1.00003
0.99999 0.99998 0.99999 0.99998 1.00000
1.00000 1.00000 1.00001 0.99998 0.99999
0.99999 1.00000 1.00000 1.00000 0.99999
1.00000 0.99999 0.99999 1.00001 1.00000
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> 2402141747412793666.eigenfacs
Openam> file on opening on unit 10:
2402141747412793666.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402141747412793666.atom
Openam> file on opening on unit 11:
2402141747412793666.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 = 388
First residue number = 82
Last residue number = 469
Number of atoms found = 3022
Mean number per residue = 7.8
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9869E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9922E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9960E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9974E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9982E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 4.471
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 5.522
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 7.751
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 9.180
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 9.308
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 10.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 10.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 13.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 13.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 14.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 14.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 16.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 16.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 16.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 17.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 18.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 18.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 19.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 21.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 22.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 22.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 23.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 23.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 24.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 24.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 25.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 26.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 27.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 28.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 28.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 29.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 30.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 31.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 32.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 32.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 33.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 33.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 34.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 35.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 35.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 36.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 37.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 37.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 38.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 38.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 40.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 41.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 41.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 42.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 43.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 43.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 44.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 45.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 46.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 46.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 48.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 48.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 49.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 49.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 51.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 51.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 52.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 52.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 53.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 53.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 54.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 55.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 55.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 55.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 56.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 57.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 58.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 58.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 59.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 60.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 60.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 61.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 62.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 62.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 63.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 64.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 65.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 65.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 66.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 67.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 68.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 68.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 68.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 69.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 70.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 71.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 71.93
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 72.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 73.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 73.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 74.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 75.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 75.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 76.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 76.92
Bfactors> 106 vectors, 9066 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 : 4.471000
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= 0.471 for 388 C-alpha atoms.
Bfactors> = 0.015 +/- 0.01
Bfactors> = 19.648 +/- 7.52
Bfactors> Shiftng-fct= 19.634
Bfactors> Scaling-fct= 517.350
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2402141747412793666 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=0
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=100
2402141747412793666.eigenfacs
2402141747412793666.atom
making animated gifs
11 models are in 2402141747412793666.7.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 2402141747412793666.7.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 2402141747412793666.7.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 2402141747412793666 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=0
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=100
2402141747412793666.eigenfacs
2402141747412793666.atom
making animated gifs
11 models are in 2402141747412793666.8.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 2402141747412793666.8.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 2402141747412793666.8.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 2402141747412793666 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=0
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=100
2402141747412793666.eigenfacs
2402141747412793666.atom
making animated gifs
11 models are in 2402141747412793666.9.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 2402141747412793666.9.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 2402141747412793666.9.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 2402141747412793666 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=0
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=100
2402141747412793666.eigenfacs
2402141747412793666.atom
making animated gifs
11 models are in 2402141747412793666.10.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 2402141747412793666.10.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 2402141747412793666.10.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 2402141747412793666 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=-20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=0
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=20
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=40
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=60
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=80
2402141747412793666.eigenfacs
2402141747412793666.atom
calculating perturbed structure for DQ=100
2402141747412793666.eigenfacs
2402141747412793666.atom
making animated gifs
11 models are in 2402141747412793666.11.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 2402141747412793666.11.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 2402141747412793666.11.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
2402141747412793666.10.pdb
2402141747412793666.11.pdb
2402141747412793666.7.pdb
2402141747412793666.8.pdb
2402141747412793666.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m23.929s
user 0m23.881s
sys 0m0.048s
../../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: 2402141747412793666.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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