*** miprot ***
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 = 2404012111241946417.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 2404012111241946417.atom to be opened.
Openam> File opened: 2404012111241946417.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 = 246
First residue number = 306
Last residue number = 551
Number of atoms found = 3985
Mean number per residue = 16.2
Pdbmat> Coordinate statistics:
= 22.504560 +/- 9.753518 From: -0.990000 To: 48.474000
= 5.465500 +/- 10.596247 From: -23.267000 To: 33.214000
= 21.748567 +/- 11.928092 From: -8.175000 To: 48.097000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 3.9867 % Filled.
Pdbmat> 2849187 non-zero elements.
Pdbmat> 313973 atom-atom interactions.
Pdbmat> Number per atom= 157.58 +/- 50.22
Maximum number = 254
Minimum number = 28
Pdbmat> Matrix trace = 6.279460E+06
Pdbmat> Larger element = 893.156
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
246 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 = 2404012111241946417.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 2404012111241946417.atom to be opened.
Openam> file on opening on unit 11:
2404012111241946417.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 3985 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> 246 residues.
Blocpdb> 29 atoms in block 1
Block first atom: 1
Blocpdb> 30 atoms in block 2
Block first atom: 30
Blocpdb> 33 atoms in block 3
Block first atom: 60
Blocpdb> 22 atoms in block 4
Block first atom: 93
Blocpdb> 34 atoms in block 5
Block first atom: 115
Blocpdb> 27 atoms in block 6
Block first atom: 149
Blocpdb> 29 atoms in block 7
Block first atom: 176
Blocpdb> 31 atoms in block 8
Block first atom: 205
Blocpdb> 25 atoms in block 9
Block first atom: 236
Blocpdb> 28 atoms in block 10
Block first atom: 261
Blocpdb> 38 atoms in block 11
Block first atom: 289
Blocpdb> 32 atoms in block 12
Block first atom: 327
Blocpdb> 36 atoms in block 13
Block first atom: 359
Blocpdb> 26 atoms in block 14
Block first atom: 395
Blocpdb> 38 atoms in block 15
Block first atom: 421
Blocpdb> 34 atoms in block 16
Block first atom: 459
Blocpdb> 26 atoms in block 17
Block first atom: 493
Blocpdb> 21 atoms in block 18
Block first atom: 519
Blocpdb> 34 atoms in block 19
Block first atom: 540
Blocpdb> 26 atoms in block 20
Block first atom: 574
Blocpdb> 33 atoms in block 21
Block first atom: 600
Blocpdb> 33 atoms in block 22
Block first atom: 633
Blocpdb> 22 atoms in block 23
Block first atom: 666
Blocpdb> 39 atoms in block 24
Block first atom: 688
Blocpdb> 35 atoms in block 25
Block first atom: 727
Blocpdb> 34 atoms in block 26
Block first atom: 762
Blocpdb> 33 atoms in block 27
Block first atom: 796
Blocpdb> 34 atoms in block 28
Block first atom: 829
Blocpdb> 46 atoms in block 29
Block first atom: 863
Blocpdb> 30 atoms in block 30
Block first atom: 909
Blocpdb> 27 atoms in block 31
Block first atom: 939
Blocpdb> 28 atoms in block 32
Block first atom: 966
Blocpdb> 33 atoms in block 33
Block first atom: 994
Blocpdb> 36 atoms in block 34
Block first atom: 1027
Blocpdb> 29 atoms in block 35
Block first atom: 1063
Blocpdb> 33 atoms in block 36
Block first atom: 1092
Blocpdb> 38 atoms in block 37
Block first atom: 1125
Blocpdb> 26 atoms in block 38
Block first atom: 1163
Blocpdb> 34 atoms in block 39
Block first atom: 1189
Blocpdb> 34 atoms in block 40
Block first atom: 1223
Blocpdb> 38 atoms in block 41
Block first atom: 1257
Blocpdb> 36 atoms in block 42
Block first atom: 1295
Blocpdb> 26 atoms in block 43
Block first atom: 1331
Blocpdb> 40 atoms in block 44
Block first atom: 1357
Blocpdb> 35 atoms in block 45
Block first atom: 1397
Blocpdb> 32 atoms in block 46
Block first atom: 1432
Blocpdb> 31 atoms in block 47
Block first atom: 1464
Blocpdb> 29 atoms in block 48
Block first atom: 1495
Blocpdb> 38 atoms in block 49
Block first atom: 1524
Blocpdb> 30 atoms in block 50
Block first atom: 1562
Blocpdb> 28 atoms in block 51
Block first atom: 1592
Blocpdb> 38 atoms in block 52
Block first atom: 1620
Blocpdb> 31 atoms in block 53
Block first atom: 1658
Blocpdb> 38 atoms in block 54
Block first atom: 1689
Blocpdb> 24 atoms in block 55
Block first atom: 1727
Blocpdb> 33 atoms in block 56
Block first atom: 1751
Blocpdb> 31 atoms in block 57
Block first atom: 1784
Blocpdb> 24 atoms in block 58
Block first atom: 1815
Blocpdb> 31 atoms in block 59
Block first atom: 1839
Blocpdb> 39 atoms in block 60
Block first atom: 1870
Blocpdb> 29 atoms in block 61
Block first atom: 1909
Blocpdb> 38 atoms in block 62
Block first atom: 1938
Blocpdb> 24 atoms in block 63
Block first atom: 1976
Blocpdb> 22 atoms in block 64
Block first atom: 2000
Blocpdb> 44 atoms in block 65
Block first atom: 2022
Blocpdb> 41 atoms in block 66
Block first atom: 2066
Blocpdb> 31 atoms in block 67
Block first atom: 2107
Blocpdb> 36 atoms in block 68
Block first atom: 2138
Blocpdb> 22 atoms in block 69
Block first atom: 2174
Blocpdb> 35 atoms in block 70
Block first atom: 2196
Blocpdb> 27 atoms in block 71
Block first atom: 2231
Blocpdb> 41 atoms in block 72
Block first atom: 2258
Blocpdb> 30 atoms in block 73
Block first atom: 2299
Blocpdb> 38 atoms in block 74
Block first atom: 2329
Blocpdb> 33 atoms in block 75
Block first atom: 2367
Blocpdb> 18 atoms in block 76
Block first atom: 2400
Blocpdb> 37 atoms in block 77
Block first atom: 2418
Blocpdb> 34 atoms in block 78
Block first atom: 2455
Blocpdb> 30 atoms in block 79
Block first atom: 2489
Blocpdb> 25 atoms in block 80
Block first atom: 2519
Blocpdb> 41 atoms in block 81
Block first atom: 2544
Blocpdb> 30 atoms in block 82
Block first atom: 2585
Blocpdb> 30 atoms in block 83
Block first atom: 2615
Blocpdb> 34 atoms in block 84
Block first atom: 2645
Blocpdb> 36 atoms in block 85
Block first atom: 2679
Blocpdb> 41 atoms in block 86
Block first atom: 2715
Blocpdb> 35 atoms in block 87
Block first atom: 2756
Blocpdb> 34 atoms in block 88
Block first atom: 2791
Blocpdb> 33 atoms in block 89
Block first atom: 2825
Blocpdb> 26 atoms in block 90
Block first atom: 2858
Blocpdb> 38 atoms in block 91
Block first atom: 2884
Blocpdb> 36 atoms in block 92
Block first atom: 2922
Blocpdb> 27 atoms in block 93
Block first atom: 2958
Blocpdb> 32 atoms in block 94
Block first atom: 2985
Blocpdb> 26 atoms in block 95
Block first atom: 3017
Blocpdb> 33 atoms in block 96
Block first atom: 3043
Blocpdb> 34 atoms in block 97
Block first atom: 3076
Blocpdb> 34 atoms in block 98
Block first atom: 3110
Blocpdb> 41 atoms in block 99
Block first atom: 3144
Blocpdb> 29 atoms in block 100
Block first atom: 3185
Blocpdb> 36 atoms in block 101
Block first atom: 3214
Blocpdb> 38 atoms in block 102
Block first atom: 3250
Blocpdb> 38 atoms in block 103
Block first atom: 3288
Blocpdb> 28 atoms in block 104
Block first atom: 3326
Blocpdb> 43 atoms in block 105
Block first atom: 3354
Blocpdb> 34 atoms in block 106
Block first atom: 3397
Blocpdb> 25 atoms in block 107
Block first atom: 3431
Blocpdb> 29 atoms in block 108
Block first atom: 3456
Blocpdb> 32 atoms in block 109
Block first atom: 3485
Blocpdb> 36 atoms in block 110
Block first atom: 3517
Blocpdb> 32 atoms in block 111
Block first atom: 3553
Blocpdb> 39 atoms in block 112
Block first atom: 3585
Blocpdb> 33 atoms in block 113
Block first atom: 3624
Blocpdb> 30 atoms in block 114
Block first atom: 3657
Blocpdb> 30 atoms in block 115
Block first atom: 3687
Blocpdb> 40 atoms in block 116
Block first atom: 3717
Blocpdb> 31 atoms in block 117
Block first atom: 3757
Blocpdb> 38 atoms in block 118
Block first atom: 3788
Blocpdb> 32 atoms in block 119
Block first atom: 3826
Blocpdb> 31 atoms in block 120
Block first atom: 3858
Blocpdb> 27 atoms in block 121
Block first atom: 3889
Blocpdb> 43 atoms in block 122
Block first atom: 3916
Blocpdb> 27 atoms in block 123
Block first atom: 3958
Blocpdb> 123 blocks.
Blocpdb> At most, 46 atoms in each of them.
Blocpdb> At least, 18 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> 2849310 matrix lines read.
Prepmat> Matrix order = 11955
Prepmat> Matrix trace = 6279460.0000
Prepmat> Last element read: 11955 11955 150.6715
Prepmat> 7627 lines saved.
Prepmat> 6132 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: 3985
RTB> Total mass = 3985.0000
RTB> Number of atoms found in matrix: 3985
RTB> Number of blocks = 123
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 324185.0606
RTB> 51939 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 = 738
Diagstd> Nb of non-zero elements: 51939
Diagstd> Projected matrix trace = 324185.0606
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 738 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 324185.0606
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 2.7010735 4.3118390 6.4290720 6.9242095
8.4384846 9.8180713 11.0930300 11.4884701 16.7126256
17.2841294 17.9987387 21.0834892 22.7176016 23.5852152
25.3499156 26.8851240 28.3530330 31.3342520 33.8196411
37.1534003 37.5271011 38.1065788 42.4329017 45.0090840
45.1002235 46.4867348 48.3305511 52.1882985 53.5147804
54.1106377 58.4992533 60.0873900 63.5898960 65.2449148
66.7175256 68.5711429 71.3010247 73.1541964 73.9983967
76.4785430 78.3481578 80.2881303 81.4019038 84.2672957
85.1895485 87.9413302 89.3262612 90.4350835 92.4704532
95.1331293 95.8175871 99.6799808 100.9070434 102.3295629
107.0062855 107.2951026 109.4143400 109.8778199 111.1235083
113.2198104 115.1149568 117.0371591 118.8702650 120.2434026
123.0469170 123.6396627 126.3075447 126.8339309 128.5171263
131.6666363 133.1647285 135.2075764 136.3073607 138.0382442
139.4356224 140.5722816 143.5770578 144.6609756 144.8297106
146.7112552 148.0442640 149.6154531 151.2514858 153.0454268
153.3497958 156.1215043 156.7954381 158.9235432 160.7355204
162.2510125 163.1819247 163.9709783 165.3257818 166.3666958
168.1672244 169.7074048 171.7250403 173.0418135 173.7579080
175.6225585
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034305 0.0034308 0.0034339 0.0034342 0.0034344
0.0034364 178.4692833 225.4896163 275.3400752 285.7461447
315.4478067 340.2580205 361.6765682 368.0665746 443.9331973
451.4597480 460.6979882 498.6163593 517.5788486 527.3697338
546.7433873 563.0556257 578.2225729 607.8619326 631.5093389
661.9033266 665.2238155 670.3401931 707.3700144 728.5265234
729.2637513 740.3887338 754.9290788 784.4799513 794.3870472
798.7973336 830.5589101 841.7574140 865.9430631 877.1393899
886.9828969 899.2200341 916.9447451 928.7843787 934.1280976
949.6533030 961.1909541 973.0181752 979.7438846 996.8385127
1002.2785559 1018.3376375 1026.3248837 1032.6752114 1044.2314605
1059.1590260 1062.9623822 1084.1746615 1090.8273565 1098.4893221
1123.3107745 1124.8256983 1135.8798692 1138.2831242 1144.7173157
1155.4641938 1165.0945150 1174.7816815 1183.9460030 1190.7645828
1204.5661331 1207.4639853 1220.4217160 1222.9621232 1231.0502573
1246.0433467 1253.1119865 1262.6872476 1267.8122234 1275.8364145
1282.2778786 1287.4937432 1301.1812756 1306.0835965 1306.8450935
1315.3065918 1321.2684745 1328.2612604 1335.5037293 1343.4003549
1344.7355349 1356.8337694 1359.7591557 1368.9557170 1376.7377175
1383.2127648 1387.1751681 1390.5249127 1396.2576730 1400.6462921
1408.2052477 1414.6391611 1423.0235709 1428.4689646 1431.4216114
1439.0816323
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 3985
Rtb_to_modes> Number of blocs = 123
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: 9.9797E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9815E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9994E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0001E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0003E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0014E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 2.701
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 4.312
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 6.429
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 6.924
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 8.438
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 9.818
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 11.09
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 11.49
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 16.71
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 17.28
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 18.00
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 21.08
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 22.72
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 23.59
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 25.35
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 26.89
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 28.35
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 31.33
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 33.82
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 37.15
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 37.53
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 38.11
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 42.43
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 45.01
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 45.10
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 46.49
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 48.33
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 52.19
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 53.51
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 54.11
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 58.50
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 60.09
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 63.59
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 65.24
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 66.72
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 68.57
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 71.30
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 73.15
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 74.00
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 76.48
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 78.35
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 80.29
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 81.40
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 84.27
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 85.19
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 87.94
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 89.33
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 90.44
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 92.47
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 95.13
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 95.82
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 99.68
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 100.9
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 102.3
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 107.0
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 107.3
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 109.4
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 109.9
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 111.1
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 113.2
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 115.1
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 117.0
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 118.9
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 120.2
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 123.0
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 123.6
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 126.3
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 126.8
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 128.5
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 131.7
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 133.2
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 135.2
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 136.3
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 138.0
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 139.4
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 140.6
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 143.6
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 144.7
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 144.8
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 146.7
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 148.0
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 149.6
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 151.3
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 153.0
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 153.3
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 156.1
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 156.8
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 158.9
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 160.7
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 162.3
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 163.2
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 164.0
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 165.3
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 166.4
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 168.2
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 169.7
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 171.7
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 173.0
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 173.8
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 175.6
Rtb_to_modes> 106 vectors, with 738 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 0.99998 1.00000 1.00001 1.00001
1.00000 0.99997 1.00000 1.00002 1.00001
1.00000 0.99999 1.00001 0.99996 1.00001
0.99999 0.99998 0.99998 1.00001 1.00005
1.00004 1.00000 1.00003 1.00000 1.00003
1.00003 1.00000 1.00001 0.99998 1.00003
1.00004 1.00002 1.00001 1.00002 0.99999
1.00001 1.00000 1.00002 1.00001 0.99996
1.00000 1.00001 0.99998 1.00001 1.00000
0.99999 1.00001 1.00001 1.00001 0.99998
1.00000 1.00003 1.00001 1.00001 1.00000
0.99999 1.00002 1.00001 0.99999 1.00000
1.00001 1.00001 1.00002 1.00000 1.00000
1.00000 1.00001 0.99998 1.00001 1.00000
0.99999 1.00002 1.00000 1.00000 1.00003
1.00002 1.00000 0.99999 1.00002 1.00002
0.99999 1.00002 1.00002 1.00001 1.00001
0.99998 0.99998 1.00002 0.99999 0.99997
1.00002 1.00000 1.00002 1.00002 1.00003
1.00001 0.99999 1.00000 1.00001 1.00000
0.99998 1.00000 1.00002 1.00001 1.00000
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 71730 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 0.99998 1.00000 1.00001 1.00001
1.00000 0.99997 1.00000 1.00002 1.00001
1.00000 0.99999 1.00001 0.99996 1.00001
0.99999 0.99998 0.99998 1.00001 1.00005
1.00004 1.00000 1.00003 1.00000 1.00003
1.00003 1.00000 1.00001 0.99998 1.00003
1.00004 1.00002 1.00001 1.00002 0.99999
1.00001 1.00000 1.00002 1.00001 0.99996
1.00000 1.00001 0.99998 1.00001 1.00000
0.99999 1.00001 1.00001 1.00001 0.99998
1.00000 1.00003 1.00001 1.00001 1.00000
0.99999 1.00002 1.00001 0.99999 1.00000
1.00001 1.00001 1.00002 1.00000 1.00000
1.00000 1.00001 0.99998 1.00001 1.00000
0.99999 1.00002 1.00000 1.00000 1.00003
1.00002 1.00000 0.99999 1.00002 1.00002
0.99999 1.00002 1.00002 1.00001 1.00001
0.99998 0.99998 1.00002 0.99999 0.99997
1.00002 1.00000 1.00002 1.00002 1.00003
1.00001 0.99999 1.00000 1.00001 1.00000
0.99998 1.00000 1.00002 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> 2404012111241946417.eigenfacs
Openam> file on opening on unit 10:
2404012111241946417.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2404012111241946417.atom
Openam> file on opening on unit 11:
2404012111241946417.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 = 246
First residue number = 306
Last residue number = 551
Number of atoms found = 3985
Mean number per residue = 16.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9797E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9815E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9994E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0001E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0003E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0014E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 2.701
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 4.312
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 6.429
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 6.924
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 8.438
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 9.818
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 11.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 11.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 16.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 17.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 18.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 21.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 22.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 23.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 25.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 26.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 28.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 31.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 33.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 37.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 37.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 38.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 42.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 45.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 45.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 46.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 48.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 52.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 53.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 54.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 58.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 60.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 63.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 65.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 66.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 68.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 71.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 73.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 74.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 76.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 78.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 80.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 81.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 84.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 85.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 87.94
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 89.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 90.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 92.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 95.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 95.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 99.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 100.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 102.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 107.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 107.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 109.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 109.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 111.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 113.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 115.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 117.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 118.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 120.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 123.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 123.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 126.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 126.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 128.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 131.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 133.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 135.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 136.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 138.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 139.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 140.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 143.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 144.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 144.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 146.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 148.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 149.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 151.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 153.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 153.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 156.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 156.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 158.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 160.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 162.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 163.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 164.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 165.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 166.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 168.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 169.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 171.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 173.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 173.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 175.6
Bfactors> 106 vectors, 11955 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 : 2.701000
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= 0.490 for 246 C-alpha atoms.
Bfactors> = 0.010 +/- 0.02
Bfactors> = 39.499 +/- 13.63
Bfactors> Shiftng-fct= 39.489
Bfactors> Scaling-fct= 551.114
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2404012111241946417 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=0
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=100
2404012111241946417.eigenfacs
2404012111241946417.atom
making animated gifs
11 models are in 2404012111241946417.7.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 2404012111241946417.7.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 2404012111241946417.7.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 2404012111241946417 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=0
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=100
2404012111241946417.eigenfacs
2404012111241946417.atom
making animated gifs
11 models are in 2404012111241946417.8.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 2404012111241946417.8.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 2404012111241946417.8.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 2404012111241946417 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=0
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=100
2404012111241946417.eigenfacs
2404012111241946417.atom
making animated gifs
11 models are in 2404012111241946417.9.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 2404012111241946417.9.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 2404012111241946417.9.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 2404012111241946417 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=0
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=100
2404012111241946417.eigenfacs
2404012111241946417.atom
making animated gifs
11 models are in 2404012111241946417.10.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 2404012111241946417.10.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 2404012111241946417.10.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 2404012111241946417 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=-20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=0
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=20
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=40
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=60
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=80
2404012111241946417.eigenfacs
2404012111241946417.atom
calculating perturbed structure for DQ=100
2404012111241946417.eigenfacs
2404012111241946417.atom
making animated gifs
11 models are in 2404012111241946417.11.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 2404012111241946417.11.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 2404012111241946417.11.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
2404012111241946417.10.pdb
2404012111241946417.11.pdb
2404012111241946417.7.pdb
2404012111241946417.8.pdb
2404012111241946417.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m12.302s
user 0m12.181s
sys 0m0.120s
../../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: 2404012111241946417.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
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pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
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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