*** >ODE044_flexibility ***
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 = 240416174809723498.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 240416174809723498.atom to be opened.
Openam> File opened: 240416174809723498.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 = 394
First residue number = 23
Last residue number = 416
Number of atoms found = 6184
Mean number per residue = 15.7
Pdbmat> Coordinate statistics:
= -0.960857 +/- 11.845167 From: -27.912000 To: 28.687000
= 1.244665 +/- 11.606617 From: -27.322000 To: 38.556000
= 0.707790 +/- 11.543932 From: -29.147000 To: 25.803000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'HSE ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSE ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSD ' is not a well known amino-acid.
%Pdbmat-W> residue:'HSE ' is not a well known amino-acid.
%Pdbmat-W> 6 residue(s) not known.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 2.7500 % Filled.
Pdbmat> 4732738 non-zero elements.
Pdbmat> 521816 atom-atom interactions.
Pdbmat> Number per atom= 168.76 +/- 49.90
Maximum number = 252
Minimum number = 25
Pdbmat> Matrix trace = 1.043632E+07
Pdbmat> Larger element = 908.264
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
394 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 = 240416174809723498.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 240416174809723498.atom to be opened.
Openam> file on opening on unit 11:
240416174809723498.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 6184 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> 394 residues.
Blocpdb> 50 atoms in block 1
Block first atom: 1
Blocpdb> 24 atoms in block 2
Block first atom: 51
Blocpdb> 29 atoms in block 3
Block first atom: 75
Blocpdb> 33 atoms in block 4
Block first atom: 104
Blocpdb> 30 atoms in block 5
Block first atom: 137
Blocpdb> 29 atoms in block 6
Block first atom: 167
Blocpdb> 36 atoms in block 7
Block first atom: 196
Blocpdb> 38 atoms in block 8
Block first atom: 232
Blocpdb> 21 atoms in block 9
Block first atom: 270
Blocpdb> 36 atoms in block 10
Block first atom: 291
Blocpdb> 34 atoms in block 11
Block first atom: 327
Blocpdb> 38 atoms in block 12
Block first atom: 361
Blocpdb> 23 atoms in block 13
Block first atom: 399
Blocpdb> 35 atoms in block 14
Block first atom: 422
Blocpdb> 31 atoms in block 15
Block first atom: 457
Blocpdb> 30 atoms in block 16
Block first atom: 488
Blocpdb> 38 atoms in block 17
Block first atom: 518
Blocpdb> 21 atoms in block 18
Block first atom: 556
Blocpdb> 21 atoms in block 19
Block first atom: 577
Blocpdb> 38 atoms in block 20
Block first atom: 598
Blocpdb> 24 atoms in block 21
Block first atom: 636
Blocpdb> 38 atoms in block 22
Block first atom: 660
Blocpdb> 31 atoms in block 23
Block first atom: 698
Blocpdb> 34 atoms in block 24
Block first atom: 729
Blocpdb> 26 atoms in block 25
Block first atom: 763
Blocpdb> 31 atoms in block 26
Block first atom: 789
Blocpdb> 31 atoms in block 27
Block first atom: 820
Blocpdb> 32 atoms in block 28
Block first atom: 851
Blocpdb> 39 atoms in block 29
Block first atom: 883
Blocpdb> 32 atoms in block 30
Block first atom: 922
Blocpdb> 23 atoms in block 31
Block first atom: 954
Blocpdb> 28 atoms in block 32
Block first atom: 977
Blocpdb> 43 atoms in block 33
Block first atom: 1005
Blocpdb> 37 atoms in block 34
Block first atom: 1048
Blocpdb> 35 atoms in block 35
Block first atom: 1085
Blocpdb> 33 atoms in block 36
Block first atom: 1120
Blocpdb> 43 atoms in block 37
Block first atom: 1153
Blocpdb> 37 atoms in block 38
Block first atom: 1196
Blocpdb> 38 atoms in block 39
Block first atom: 1233
Blocpdb> 30 atoms in block 40
Block first atom: 1271
Blocpdb> 31 atoms in block 41
Block first atom: 1301
Blocpdb> 26 atoms in block 42
Block first atom: 1332
Blocpdb> 25 atoms in block 43
Block first atom: 1358
Blocpdb> 26 atoms in block 44
Block first atom: 1383
Blocpdb> 31 atoms in block 45
Block first atom: 1409
Blocpdb> 28 atoms in block 46
Block first atom: 1440
Blocpdb> 27 atoms in block 47
Block first atom: 1468
Blocpdb> 35 atoms in block 48
Block first atom: 1495
Blocpdb> 24 atoms in block 49
Block first atom: 1530
Blocpdb> 45 atoms in block 50
Block first atom: 1554
Blocpdb> 26 atoms in block 51
Block first atom: 1599
Blocpdb> 31 atoms in block 52
Block first atom: 1625
Blocpdb> 25 atoms in block 53
Block first atom: 1656
Blocpdb> 36 atoms in block 54
Block first atom: 1681
Blocpdb> 24 atoms in block 55
Block first atom: 1717
Blocpdb> 40 atoms in block 56
Block first atom: 1741
Blocpdb> 35 atoms in block 57
Block first atom: 1781
Blocpdb> 31 atoms in block 58
Block first atom: 1816
Blocpdb> 41 atoms in block 59
Block first atom: 1847
Blocpdb> 33 atoms in block 60
Block first atom: 1888
Blocpdb> 28 atoms in block 61
Block first atom: 1921
Blocpdb> 28 atoms in block 62
Block first atom: 1949
Blocpdb> 45 atoms in block 63
Block first atom: 1977
Blocpdb> 17 atoms in block 64
Block first atom: 2022
Blocpdb> 34 atoms in block 65
Block first atom: 2039
Blocpdb> 38 atoms in block 66
Block first atom: 2073
Blocpdb> 34 atoms in block 67
Block first atom: 2111
Blocpdb> 34 atoms in block 68
Block first atom: 2145
Blocpdb> 34 atoms in block 69
Block first atom: 2179
Blocpdb> 38 atoms in block 70
Block first atom: 2213
Blocpdb> 39 atoms in block 71
Block first atom: 2251
Blocpdb> 43 atoms in block 72
Block first atom: 2290
Blocpdb> 44 atoms in block 73
Block first atom: 2333
Blocpdb> 33 atoms in block 74
Block first atom: 2377
Blocpdb> 33 atoms in block 75
Block first atom: 2410
Blocpdb> 36 atoms in block 76
Block first atom: 2443
Blocpdb> 36 atoms in block 77
Block first atom: 2479
Blocpdb> 38 atoms in block 78
Block first atom: 2515
Blocpdb> 35 atoms in block 79
Block first atom: 2553
Blocpdb> 31 atoms in block 80
Block first atom: 2588
Blocpdb> 35 atoms in block 81
Block first atom: 2619
Blocpdb> 41 atoms in block 82
Block first atom: 2654
Blocpdb> 30 atoms in block 83
Block first atom: 2695
Blocpdb> 21 atoms in block 84
Block first atom: 2725
Blocpdb> 29 atoms in block 85
Block first atom: 2746
Blocpdb> 34 atoms in block 86
Block first atom: 2775
Blocpdb> 36 atoms in block 87
Block first atom: 2809
Blocpdb> 38 atoms in block 88
Block first atom: 2845
Blocpdb> 24 atoms in block 89
Block first atom: 2883
Blocpdb> 31 atoms in block 90
Block first atom: 2907
Blocpdb> 29 atoms in block 91
Block first atom: 2938
Blocpdb> 27 atoms in block 92
Block first atom: 2967
Blocpdb> 32 atoms in block 93
Block first atom: 2994
Blocpdb> 41 atoms in block 94
Block first atom: 3026
Blocpdb> 22 atoms in block 95
Block first atom: 3067
Blocpdb> 29 atoms in block 96
Block first atom: 3089
Blocpdb> 39 atoms in block 97
Block first atom: 3118
Blocpdb> 22 atoms in block 98
Block first atom: 3157
Blocpdb> 34 atoms in block 99
Block first atom: 3179
Blocpdb> 22 atoms in block 100
Block first atom: 3213
Blocpdb> 17 atoms in block 101
Block first atom: 3235
Blocpdb> 31 atoms in block 102
Block first atom: 3252
Blocpdb> 35 atoms in block 103
Block first atom: 3283
Blocpdb> 32 atoms in block 104
Block first atom: 3318
Blocpdb> 26 atoms in block 105
Block first atom: 3350
Blocpdb> 26 atoms in block 106
Block first atom: 3376
Blocpdb> 24 atoms in block 107
Block first atom: 3402
Blocpdb> 31 atoms in block 108
Block first atom: 3426
Blocpdb> 36 atoms in block 109
Block first atom: 3457
Blocpdb> 28 atoms in block 110
Block first atom: 3493
Blocpdb> 30 atoms in block 111
Block first atom: 3521
Blocpdb> 33 atoms in block 112
Block first atom: 3551
Blocpdb> 34 atoms in block 113
Block first atom: 3584
Blocpdb> 33 atoms in block 114
Block first atom: 3618
Blocpdb> 28 atoms in block 115
Block first atom: 3651
Blocpdb> 40 atoms in block 116
Block first atom: 3679
Blocpdb> 27 atoms in block 117
Block first atom: 3719
Blocpdb> 31 atoms in block 118
Block first atom: 3746
Blocpdb> 35 atoms in block 119
Block first atom: 3777
Blocpdb> 29 atoms in block 120
Block first atom: 3812
Blocpdb> 24 atoms in block 121
Block first atom: 3841
Blocpdb> 42 atoms in block 122
Block first atom: 3865
Blocpdb> 33 atoms in block 123
Block first atom: 3907
Blocpdb> 36 atoms in block 124
Block first atom: 3940
Blocpdb> 28 atoms in block 125
Block first atom: 3976
Blocpdb> 30 atoms in block 126
Block first atom: 4004
Blocpdb> 36 atoms in block 127
Block first atom: 4034
Blocpdb> 33 atoms in block 128
Block first atom: 4070
Blocpdb> 39 atoms in block 129
Block first atom: 4103
Blocpdb> 29 atoms in block 130
Block first atom: 4142
Blocpdb> 27 atoms in block 131
Block first atom: 4171
Blocpdb> 33 atoms in block 132
Block first atom: 4198
Blocpdb> 20 atoms in block 133
Block first atom: 4231
Blocpdb> 34 atoms in block 134
Block first atom: 4251
Blocpdb> 36 atoms in block 135
Block first atom: 4285
Blocpdb> 17 atoms in block 136
Block first atom: 4321
Blocpdb> 32 atoms in block 137
Block first atom: 4338
Blocpdb> 28 atoms in block 138
Block first atom: 4370
Blocpdb> 29 atoms in block 139
Block first atom: 4398
Blocpdb> 31 atoms in block 140
Block first atom: 4427
Blocpdb> 18 atoms in block 141
Block first atom: 4458
Blocpdb> 22 atoms in block 142
Block first atom: 4476
Blocpdb> 27 atoms in block 143
Block first atom: 4498
Blocpdb> 34 atoms in block 144
Block first atom: 4525
Blocpdb> 27 atoms in block 145
Block first atom: 4559
Blocpdb> 30 atoms in block 146
Block first atom: 4586
Blocpdb> 37 atoms in block 147
Block first atom: 4616
Blocpdb> 35 atoms in block 148
Block first atom: 4653
Blocpdb> 40 atoms in block 149
Block first atom: 4688
Blocpdb> 24 atoms in block 150
Block first atom: 4728
Blocpdb> 36 atoms in block 151
Block first atom: 4752
Blocpdb> 28 atoms in block 152
Block first atom: 4788
Blocpdb> 30 atoms in block 153
Block first atom: 4816
Blocpdb> 34 atoms in block 154
Block first atom: 4846
Blocpdb> 21 atoms in block 155
Block first atom: 4880
Blocpdb> 28 atoms in block 156
Block first atom: 4901
Blocpdb> 41 atoms in block 157
Block first atom: 4929
Blocpdb> 26 atoms in block 158
Block first atom: 4970
Blocpdb> 23 atoms in block 159
Block first atom: 4996
Blocpdb> 36 atoms in block 160
Block first atom: 5019
Blocpdb> 39 atoms in block 161
Block first atom: 5055
Blocpdb> 26 atoms in block 162
Block first atom: 5094
Blocpdb> 39 atoms in block 163
Block first atom: 5120
Blocpdb> 46 atoms in block 164
Block first atom: 5159
Blocpdb> 19 atoms in block 165
Block first atom: 5205
Blocpdb> 18 atoms in block 166
Block first atom: 5224
Blocpdb> 38 atoms in block 167
Block first atom: 5242
Blocpdb> 28 atoms in block 168
Block first atom: 5280
Blocpdb> 29 atoms in block 169
Block first atom: 5308
Blocpdb> 21 atoms in block 170
Block first atom: 5337
Blocpdb> 27 atoms in block 171
Block first atom: 5358
Blocpdb> 24 atoms in block 172
Block first atom: 5385
Blocpdb> 24 atoms in block 173
Block first atom: 5409
Blocpdb> 35 atoms in block 174
Block first atom: 5433
Blocpdb> 26 atoms in block 175
Block first atom: 5468
Blocpdb> 31 atoms in block 176
Block first atom: 5494
Blocpdb> 31 atoms in block 177
Block first atom: 5525
Blocpdb> 30 atoms in block 178
Block first atom: 5556
Blocpdb> 44 atoms in block 179
Block first atom: 5586
Blocpdb> 26 atoms in block 180
Block first atom: 5630
Blocpdb> 25 atoms in block 181
Block first atom: 5656
Blocpdb> 29 atoms in block 182
Block first atom: 5681
Blocpdb> 32 atoms in block 183
Block first atom: 5710
Blocpdb> 29 atoms in block 184
Block first atom: 5742
Blocpdb> 25 atoms in block 185
Block first atom: 5771
Blocpdb> 31 atoms in block 186
Block first atom: 5796
Blocpdb> 42 atoms in block 187
Block first atom: 5827
Blocpdb> 35 atoms in block 188
Block first atom: 5869
Blocpdb> 30 atoms in block 189
Block first atom: 5904
Blocpdb> 31 atoms in block 190
Block first atom: 5934
Blocpdb> 41 atoms in block 191
Block first atom: 5965
Blocpdb> 33 atoms in block 192
Block first atom: 6006
Blocpdb> 38 atoms in block 193
Block first atom: 6039
Blocpdb> 24 atoms in block 194
Block first atom: 6077
Blocpdb> 29 atoms in block 195
Block first atom: 6101
Blocpdb> 24 atoms in block 196
Block first atom: 6130
Blocpdb> 31 atoms in block 197
Block first atom: 6153
Blocpdb> 197 blocks.
Blocpdb> At most, 50 atoms in each of them.
Blocpdb> At least, 17 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> 4732935 matrix lines read.
Prepmat> Matrix order = 18552
Prepmat> Matrix trace = 10436320.0000
Prepmat> Last element read: 18552 18552 184.8036
Prepmat> 19504 lines saved.
Prepmat> 16779 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: 6184
RTB> Total mass = 6184.0000
RTB> Number of atoms found in matrix: 6184
RTB> Number of blocks = 197
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 563627.7452
RTB> 95109 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 = 1182
Diagstd> Nb of non-zero elements: 95109
Diagstd> Projected matrix trace = 563627.7452
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 1182 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 563627.7452
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 3.8843503 6.5800910 7.5441724 12.4994618
15.7304982 16.3050057 18.3315914 19.9881416 21.6642934
24.7419760 25.9234787 27.0933075 28.4467665 30.2999238
31.5736348 32.6864621 32.8942252 35.1862225 37.1406980
38.2947505 40.8454889 42.2733645 43.2919205 44.1568351
46.7899448 47.8024124 50.2680504 51.9677791 52.8462392
54.9034082 57.7503771 59.3323831 60.0424522 61.8863881
63.1030831 64.5783101 67.2064817 67.8233771 70.1988654
71.6620360 73.3968296 74.3482853 74.4623876 75.0643261
76.3669961 77.8121865 78.0672757 78.9549931 81.4876338
82.7884069 83.4138739 85.0404750 85.7459365 86.0338072
88.6265379 89.6981426 90.3553849 91.8699837 93.9646028
96.0644512 96.5233609 98.8423391 100.2109546 101.1209462
101.9451213 103.2240128 105.6410925 107.5113777 108.4708017
109.1742652 110.9055719 112.9743774 114.2692763 114.8914257
116.0669111 117.0606547 117.4200459 119.1423764 119.6995540
122.0385997 123.7277093 124.6240450 127.0491635 127.1486550
128.2500332 129.3190058 130.7430594 130.8623253 132.0840098
132.7832454 134.7861507 136.1380027 136.8724845 138.6861649
139.0986121 139.6661004 140.8081855 142.1178784 143.0750880
144.0865311
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034319 0.0034326 0.0034329 0.0034340 0.0034349
0.0034374 214.0200577 278.5551736 298.2641677 383.9201764
430.6917161 438.4860266 464.9383439 485.4913421 505.4375982
540.1476248 552.8940544 565.2314177 579.1775695 597.7451323
610.1794412 620.8393543 622.8093312 644.1419780 661.7901686
671.9932370 694.0125594 706.0389938 714.4941978 721.5962194
742.7994042 750.7929524 769.9123764 782.8208038 789.4094542
804.6276131 825.2256008 836.4522937 841.4425907 854.2654624
862.6220783 872.6470370 890.2272019 894.3036138 909.8301547
919.2631509 930.3233699 936.3339244 937.0521445 940.8319891
948.9604972 957.8976100 959.4664480 964.9061626 980.2596672
988.0525492 991.7778982 1001.4012264 1005.5462581 1007.2327799
1022.2972028 1028.4590527 1032.2200735 1040.8355085 1052.6340676
1064.3308079 1066.8699874 1079.6097238 1087.0584091 1091.9829127
1096.4239252 1103.2797559 1116.1221376 1125.9587852 1130.9716154
1134.6330222 1143.5942499 1154.2111321 1160.8070007 1163.9627708
1169.9020276 1174.8995966 1176.7017603 1185.3003413 1188.0686782
1199.6205260 1207.8938401 1212.2611906 1223.9993445 1224.4785042
1229.7703654 1234.8848394 1241.6654646 1242.2316691 1248.0167166
1251.3157754 1260.7178900 1267.0243682 1270.4376494 1278.8271550
1280.7273341 1283.3372021 1288.5736055 1294.5524112 1298.9047086
1303.4878075
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 6184
Rtb_to_modes> Number of blocs = 197
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: 9.9881E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9918E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9939E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0005E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0020E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 3.884
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.580
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 7.544
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 12.50
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 15.73
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 16.31
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 18.33
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 19.99
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 21.66
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 24.74
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 25.92
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 27.09
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 28.45
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 30.30
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 31.57
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 32.69
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 32.89
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 35.19
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 37.14
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 38.29
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 40.85
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 42.27
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 43.29
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 44.16
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 46.79
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 47.80
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 50.27
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 51.97
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 52.85
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 54.90
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 57.75
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 59.33
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 60.04
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 61.89
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 63.10
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 64.58
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 67.21
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 67.82
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 70.20
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 71.66
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 73.40
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 74.35
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 74.46
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 75.06
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 76.37
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 77.81
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 78.07
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 78.95
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 81.49
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 82.79
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 83.41
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 85.04
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 85.75
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 86.03
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 88.63
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 89.70
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 90.36
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 91.87
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 93.96
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 96.06
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 96.52
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 98.84
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 100.2
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 101.1
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 101.9
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 103.2
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 105.6
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 107.5
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 108.5
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 109.2
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 110.9
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 113.0
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 114.3
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 114.9
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 116.1
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 117.1
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 117.4
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 119.1
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 119.7
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 122.0
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 123.7
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 124.6
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 127.0
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 127.1
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 128.3
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 129.3
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 130.7
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 130.9
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 132.1
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 132.8
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 134.8
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 136.1
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 136.9
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 138.7
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 139.1
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 139.7
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 140.8
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 142.1
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 143.1
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 144.1
Rtb_to_modes> 106 vectors, with 1182 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00000 0.99999 1.00000 0.99998
1.00000 1.00000 0.99999 1.00002 1.00001
1.00001 1.00000 1.00002 1.00001 1.00001
0.99999 0.99999 0.99998 1.00000 1.00001
1.00000 0.99997 1.00003 0.99999 0.99998
1.00002 1.00001 0.99999 0.99999 1.00000
0.99998 1.00001 1.00000 0.99999 0.99999
1.00001 0.99999 0.99999 1.00001 1.00002
1.00002 1.00001 1.00001 0.99999 1.00000
0.99998 1.00001 0.99999 1.00001 0.99998
0.99999 1.00000 0.99998 1.00000 1.00001
1.00000 1.00000 0.99998 1.00001 0.99999
0.99998 1.00001 1.00001 0.99999 1.00001
1.00001 1.00000 0.99999 0.99998 0.99997
1.00002 1.00001 1.00001 1.00001 1.00001
1.00002 1.00000 1.00000 1.00001 1.00000
1.00001 1.00001 1.00002 1.00002 0.99998
1.00000 1.00000 0.99998 0.99998 0.99999
1.00002 0.99999 1.00000 0.99999 1.00000
1.00000 0.99999 1.00000 1.00003 1.00003
1.00000 1.00000 0.99998 0.99999 0.99998
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 111312 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00000 0.99999 1.00000 0.99998
1.00000 1.00000 0.99999 1.00002 1.00001
1.00001 1.00000 1.00002 1.00001 1.00001
0.99999 0.99999 0.99998 1.00000 1.00001
1.00000 0.99997 1.00003 0.99999 0.99998
1.00002 1.00001 0.99999 0.99999 1.00000
0.99998 1.00001 1.00000 0.99999 0.99999
1.00001 0.99999 0.99999 1.00001 1.00002
1.00002 1.00001 1.00001 0.99999 1.00000
0.99998 1.00001 0.99999 1.00001 0.99998
0.99999 1.00000 0.99998 1.00000 1.00001
1.00000 1.00000 0.99998 1.00001 0.99999
0.99998 1.00001 1.00001 0.99999 1.00001
1.00001 1.00000 0.99999 0.99998 0.99997
1.00002 1.00001 1.00001 1.00001 1.00001
1.00002 1.00000 1.00000 1.00001 1.00000
1.00001 1.00001 1.00002 1.00002 0.99998
1.00000 1.00000 0.99998 0.99998 0.99999
1.00002 0.99999 1.00000 0.99999 1.00000
1.00000 0.99999 1.00000 1.00003 1.00003
1.00000 1.00000 0.99998 0.99999 0.99998
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> 240416174809723498.eigenfacs
Openam> file on opening on unit 10:
240416174809723498.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240416174809723498.atom
Openam> file on opening on unit 11:
240416174809723498.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 = 394
First residue number = 23
Last residue number = 416
Number of atoms found = 6184
Mean number per residue = 15.7
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9881E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9918E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9939E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0005E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0020E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 3.884
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.580
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 7.544
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 12.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 15.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 16.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 18.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 19.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 21.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 24.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 25.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 27.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 28.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 30.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 31.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 32.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 32.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 35.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 37.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 38.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 40.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 42.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 43.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 44.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 46.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 47.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 50.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 51.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 52.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 54.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 57.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 59.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 60.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 61.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 63.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 64.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 67.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 67.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 70.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 71.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 73.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 74.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 74.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 75.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 76.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 77.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 78.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 78.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 81.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 82.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 83.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 85.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 85.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 86.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 88.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 89.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 90.36
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 91.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 93.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 96.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 96.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 98.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 100.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 101.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 101.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 103.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 105.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 107.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 108.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 109.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 110.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 113.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 114.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 114.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 116.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 117.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 117.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 119.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 119.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 122.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 123.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 124.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 127.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 127.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 128.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 129.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 130.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 130.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 132.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 132.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 134.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 136.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 136.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 138.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 139.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 139.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 140.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 142.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 143.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 144.1
Bfactors> 106 vectors, 18552 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 : 3.884000
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-Wn> Experimental B-factors are nearly constant !
Bfactors> = 0.005 +/- 0.01
Bfactors> = 1.000 +/- 0.00
Bfactors> Shiftng-fct= 0.995
Bfactors> Scaling-fct= 0.000
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 240416174809723498 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=0
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=100
240416174809723498.eigenfacs
240416174809723498.atom
making animated gifs
11 models are in 240416174809723498.7.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 240416174809723498.7.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 240416174809723498.7.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 240416174809723498 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=0
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=100
240416174809723498.eigenfacs
240416174809723498.atom
making animated gifs
11 models are in 240416174809723498.8.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 240416174809723498.8.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 240416174809723498.8.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 240416174809723498 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=0
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=100
240416174809723498.eigenfacs
240416174809723498.atom
making animated gifs
11 models are in 240416174809723498.9.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 240416174809723498.9.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 240416174809723498.9.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 240416174809723498 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=0
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=100
240416174809723498.eigenfacs
240416174809723498.atom
making animated gifs
11 models are in 240416174809723498.10.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 240416174809723498.10.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 240416174809723498.10.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 240416174809723498 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=-20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=0
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=20
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=40
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=60
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=80
240416174809723498.eigenfacs
240416174809723498.atom
calculating perturbed structure for DQ=100
240416174809723498.eigenfacs
240416174809723498.atom
making animated gifs
11 models are in 240416174809723498.11.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 240416174809723498.11.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 240416174809723498.11.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
240416174809723498.10.pdb
240416174809723498.11.pdb
240416174809723498.7.pdb
240416174809723498.8.pdb
240416174809723498.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m36.300s
user 0m36.100s
sys 0m0.200s
../../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: 240416174809723498.Chkmod.res: No such file or directory
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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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