*** 3pfq_allatom ***
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 = 240415112310379429.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 240415112310379429.atom to be opened.
Openam> File opened: 240415112310379429.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 = 331
First residue number = 339
Last residue number = 669
Number of atoms found = 5304
Mean number per residue = 16.0
Pdbmat> Coordinate statistics:
= -43.062619 +/- 10.133013 From: -69.900000 To: -17.707000
= 30.312860 +/- 10.982326 From: 4.048000 To: 59.810000
= -14.985418 +/- 14.135160 From: -53.620000 To: 18.256000
Pdbmat> Masses are all set to one.
%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:'HSD ' 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:'HSD ' 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> 8 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 3.0122 % Filled.
Pdbmat> 3813612 non-zero elements.
Pdbmat> 420262 atom-atom interactions.
Pdbmat> Number per atom= 158.47 +/- 51.18
Maximum number = 256
Minimum number = 24
Pdbmat> Matrix trace = 8.405240E+06
Pdbmat> Larger element = 892.426
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
331 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 = 240415112310379429.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 240415112310379429.atom to be opened.
Openam> file on opening on unit 11:
240415112310379429.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 5304 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> 331 residues.
Blocpdb> 35 atoms in block 1
Block first atom: 1
Blocpdb> 32 atoms in block 2
Block first atom: 36
Blocpdb> 34 atoms in block 3
Block first atom: 68
Blocpdb> 36 atoms in block 4
Block first atom: 102
Blocpdb> 35 atoms in block 5
Block first atom: 138
Blocpdb> 29 atoms in block 6
Block first atom: 173
Blocpdb> 18 atoms in block 7
Block first atom: 202
Blocpdb> 27 atoms in block 8
Block first atom: 220
Blocpdb> 38 atoms in block 9
Block first atom: 247
Blocpdb> 36 atoms in block 10
Block first atom: 285
Blocpdb> 26 atoms in block 11
Block first atom: 321
Blocpdb> 46 atoms in block 12
Block first atom: 347
Blocpdb> 21 atoms in block 13
Block first atom: 393
Blocpdb> 27 atoms in block 14
Block first atom: 414
Blocpdb> 40 atoms in block 15
Block first atom: 441
Blocpdb> 26 atoms in block 16
Block first atom: 481
Blocpdb> 41 atoms in block 17
Block first atom: 507
Blocpdb> 41 atoms in block 18
Block first atom: 548
Blocpdb> 34 atoms in block 19
Block first atom: 589
Blocpdb> 32 atoms in block 20
Block first atom: 623
Blocpdb> 36 atoms in block 21
Block first atom: 655
Blocpdb> 24 atoms in block 22
Block first atom: 691
Blocpdb> 28 atoms in block 23
Block first atom: 715
Blocpdb> 26 atoms in block 24
Block first atom: 743
Blocpdb> 31 atoms in block 25
Block first atom: 769
Blocpdb> 31 atoms in block 26
Block first atom: 800
Blocpdb> 46 atoms in block 27
Block first atom: 831
Blocpdb> 35 atoms in block 28
Block first atom: 877
Blocpdb> 29 atoms in block 29
Block first atom: 912
Blocpdb> 21 atoms in block 30
Block first atom: 941
Blocpdb> 36 atoms in block 31
Block first atom: 962
Blocpdb> 34 atoms in block 32
Block first atom: 998
Blocpdb> 33 atoms in block 33
Block first atom: 1032
Blocpdb> 36 atoms in block 34
Block first atom: 1065
Blocpdb> 28 atoms in block 35
Block first atom: 1101
Blocpdb> 31 atoms in block 36
Block first atom: 1129
Blocpdb> 31 atoms in block 37
Block first atom: 1160
Blocpdb> 29 atoms in block 38
Block first atom: 1191
Blocpdb> 43 atoms in block 39
Block first atom: 1220
Blocpdb> 41 atoms in block 40
Block first atom: 1263
Blocpdb> 33 atoms in block 41
Block first atom: 1304
Blocpdb> 36 atoms in block 42
Block first atom: 1337
Blocpdb> 30 atoms in block 43
Block first atom: 1373
Blocpdb> 14 atoms in block 44
Block first atom: 1403
Blocpdb> 31 atoms in block 45
Block first atom: 1417
Blocpdb> 38 atoms in block 46
Block first atom: 1448
Blocpdb> 36 atoms in block 47
Block first atom: 1486
Blocpdb> 34 atoms in block 48
Block first atom: 1522
Blocpdb> 23 atoms in block 49
Block first atom: 1556
Blocpdb> 44 atoms in block 50
Block first atom: 1579
Blocpdb> 37 atoms in block 51
Block first atom: 1623
Blocpdb> 31 atoms in block 52
Block first atom: 1660
Blocpdb> 26 atoms in block 53
Block first atom: 1691
Blocpdb> 41 atoms in block 54
Block first atom: 1717
Blocpdb> 20 atoms in block 55
Block first atom: 1758
Blocpdb> 34 atoms in block 56
Block first atom: 1778
Blocpdb> 29 atoms in block 57
Block first atom: 1812
Blocpdb> 26 atoms in block 58
Block first atom: 1841
Blocpdb> 40 atoms in block 59
Block first atom: 1867
Blocpdb> 36 atoms in block 60
Block first atom: 1907
Blocpdb> 33 atoms in block 61
Block first atom: 1943
Blocpdb> 26 atoms in block 62
Block first atom: 1976
Blocpdb> 40 atoms in block 63
Block first atom: 2002
Blocpdb> 36 atoms in block 64
Block first atom: 2042
Blocpdb> 41 atoms in block 65
Block first atom: 2078
Blocpdb> 31 atoms in block 66
Block first atom: 2119
Blocpdb> 30 atoms in block 67
Block first atom: 2150
Blocpdb> 36 atoms in block 68
Block first atom: 2180
Blocpdb> 23 atoms in block 69
Block first atom: 2216
Blocpdb> 22 atoms in block 70
Block first atom: 2239
Blocpdb> 36 atoms in block 71
Block first atom: 2261
Blocpdb> 41 atoms in block 72
Block first atom: 2297
Blocpdb> 22 atoms in block 73
Block first atom: 2338
Blocpdb> 27 atoms in block 74
Block first atom: 2360
Blocpdb> 28 atoms in block 75
Block first atom: 2387
Blocpdb> 37 atoms in block 76
Block first atom: 2415
Blocpdb> 33 atoms in block 77
Block first atom: 2452
Blocpdb> 36 atoms in block 78
Block first atom: 2485
Blocpdb> 23 atoms in block 79
Block first atom: 2521
Blocpdb> 28 atoms in block 80
Block first atom: 2544
Blocpdb> 37 atoms in block 81
Block first atom: 2572
Blocpdb> 31 atoms in block 82
Block first atom: 2609
Blocpdb> 21 atoms in block 83
Block first atom: 2640
Blocpdb> 26 atoms in block 84
Block first atom: 2661
Blocpdb> 40 atoms in block 85
Block first atom: 2687
Blocpdb> 24 atoms in block 86
Block first atom: 2727
Blocpdb> 34 atoms in block 87
Block first atom: 2751
Blocpdb> 29 atoms in block 88
Block first atom: 2785
Blocpdb> 38 atoms in block 89
Block first atom: 2814
Blocpdb> 35 atoms in block 90
Block first atom: 2852
Blocpdb> 29 atoms in block 91
Block first atom: 2887
Blocpdb> 27 atoms in block 92
Block first atom: 2916
Blocpdb> 36 atoms in block 93
Block first atom: 2943
Blocpdb> 34 atoms in block 94
Block first atom: 2979
Blocpdb> 27 atoms in block 95
Block first atom: 3013
Blocpdb> 35 atoms in block 96
Block first atom: 3040
Blocpdb> 40 atoms in block 97
Block first atom: 3075
Blocpdb> 32 atoms in block 98
Block first atom: 3115
Blocpdb> 29 atoms in block 99
Block first atom: 3147
Blocpdb> 24 atoms in block 100
Block first atom: 3176
Blocpdb> 24 atoms in block 101
Block first atom: 3200
Blocpdb> 35 atoms in block 102
Block first atom: 3224
Blocpdb> 22 atoms in block 103
Block first atom: 3259
Blocpdb> 27 atoms in block 104
Block first atom: 3281
Blocpdb> 27 atoms in block 105
Block first atom: 3308
Blocpdb> 39 atoms in block 106
Block first atom: 3335
Blocpdb> 28 atoms in block 107
Block first atom: 3374
Blocpdb> 36 atoms in block 108
Block first atom: 3402
Blocpdb> 32 atoms in block 109
Block first atom: 3438
Blocpdb> 30 atoms in block 110
Block first atom: 3470
Blocpdb> 31 atoms in block 111
Block first atom: 3500
Blocpdb> 36 atoms in block 112
Block first atom: 3531
Blocpdb> 28 atoms in block 113
Block first atom: 3567
Blocpdb> 33 atoms in block 114
Block first atom: 3595
Blocpdb> 25 atoms in block 115
Block first atom: 3628
Blocpdb> 26 atoms in block 116
Block first atom: 3653
Blocpdb> 30 atoms in block 117
Block first atom: 3679
Blocpdb> 29 atoms in block 118
Block first atom: 3709
Blocpdb> 36 atoms in block 119
Block first atom: 3738
Blocpdb> 36 atoms in block 120
Block first atom: 3774
Blocpdb> 31 atoms in block 121
Block first atom: 3810
Blocpdb> 29 atoms in block 122
Block first atom: 3841
Blocpdb> 43 atoms in block 123
Block first atom: 3870
Blocpdb> 18 atoms in block 124
Block first atom: 3913
Blocpdb> 21 atoms in block 125
Block first atom: 3931
Blocpdb> 22 atoms in block 126
Block first atom: 3952
Blocpdb> 39 atoms in block 127
Block first atom: 3974
Blocpdb> 31 atoms in block 128
Block first atom: 4013
Blocpdb> 37 atoms in block 129
Block first atom: 4044
Blocpdb> 27 atoms in block 130
Block first atom: 4081
Blocpdb> 40 atoms in block 131
Block first atom: 4108
Blocpdb> 45 atoms in block 132
Block first atom: 4148
Blocpdb> 31 atoms in block 133
Block first atom: 4193
Blocpdb> 39 atoms in block 134
Block first atom: 4224
Blocpdb> 41 atoms in block 135
Block first atom: 4263
Blocpdb> 39 atoms in block 136
Block first atom: 4304
Blocpdb> 37 atoms in block 137
Block first atom: 4343
Blocpdb> 36 atoms in block 138
Block first atom: 4380
Blocpdb> 28 atoms in block 139
Block first atom: 4416
Blocpdb> 43 atoms in block 140
Block first atom: 4444
Blocpdb> 36 atoms in block 141
Block first atom: 4487
Blocpdb> 21 atoms in block 142
Block first atom: 4523
Blocpdb> 31 atoms in block 143
Block first atom: 4544
Blocpdb> 24 atoms in block 144
Block first atom: 4575
Blocpdb> 29 atoms in block 145
Block first atom: 4599
Blocpdb> 32 atoms in block 146
Block first atom: 4628
Blocpdb> 44 atoms in block 147
Block first atom: 4660
Blocpdb> 34 atoms in block 148
Block first atom: 4704
Blocpdb> 41 atoms in block 149
Block first atom: 4738
Blocpdb> 28 atoms in block 150
Block first atom: 4779
Blocpdb> 35 atoms in block 151
Block first atom: 4807
Blocpdb> 29 atoms in block 152
Block first atom: 4842
Blocpdb> 26 atoms in block 153
Block first atom: 4871
Blocpdb> 32 atoms in block 154
Block first atom: 4897
Blocpdb> 35 atoms in block 155
Block first atom: 4929
Blocpdb> 38 atoms in block 156
Block first atom: 4964
Blocpdb> 31 atoms in block 157
Block first atom: 5002
Blocpdb> 28 atoms in block 158
Block first atom: 5033
Blocpdb> 35 atoms in block 159
Block first atom: 5061
Blocpdb> 22 atoms in block 160
Block first atom: 5096
Blocpdb> 35 atoms in block 161
Block first atom: 5118
Blocpdb> 36 atoms in block 162
Block first atom: 5153
Blocpdb> 25 atoms in block 163
Block first atom: 5189
Blocpdb> 35 atoms in block 164
Block first atom: 5214
Blocpdb> 41 atoms in block 165
Block first atom: 5249
Blocpdb> 15 atoms in block 166
Block first atom: 5289
Blocpdb> 166 blocks.
Blocpdb> At most, 46 atoms in each of them.
Blocpdb> At least, 14 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> 3813778 matrix lines read.
Prepmat> Matrix order = 15912
Prepmat> Matrix trace = 8405240.0000
Prepmat> Last element read: 15912 15912 135.6925
Prepmat> 13862 lines saved.
Prepmat> 11802 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: 5304
RTB> Total mass = 5304.0000
RTB> Number of atoms found in matrix: 5304
RTB> Number of blocks = 166
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 437526.9956
RTB> 71634 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 = 996
Diagstd> Nb of non-zero elements: 71634
Diagstd> Projected matrix trace = 437526.9956
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 996 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 437526.9956
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 2.4354923 3.2186908 7.1453942 8.7005001
11.2200784 13.2891716 14.4692014 15.5629522 16.5494339
18.6567855 19.8830399 21.1908253 24.0447119 24.8693328
25.7555148 27.2185243 28.2449284 30.1994465 30.7160940
30.9651170 31.9617308 33.3390568 34.3323946 36.9613793
38.0288454 39.3682037 40.8946179 41.5428359 41.9828368
43.0201181 44.9876427 46.2355086 47.4040705 47.7863789
49.6173487 50.2376502 52.3416233 53.4429841 53.7209504
55.1900507 56.3686426 57.3096607 58.6598153 59.0939184
60.4250255 62.0956558 62.5461259 63.9614329 64.6752535
65.6292320 68.1780907 68.7505787 68.9241885 72.0770712
73.4816186 74.6220043 75.4269451 76.4563272 77.4567335
78.3849497 80.3010059 81.1065457 83.7767165 84.6843913
86.0080513 86.5794487 88.3007427 89.1259741 91.4180056
93.0731762 93.4612151 94.2913032 95.8012622 98.3373641
99.5444610 100.5023327 101.1477992 103.3527512 103.6650868
104.6015395 106.2028790 106.4582490 107.3289402 108.8829125
109.7018324 110.8774044 112.4089728 112.6998167 113.1764280
115.0363955 115.9652174 116.3912353 117.5245636 118.5016463
119.3593077 121.2648426 121.8934142 123.0248170 124.4154053
125.5738525
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034294 0.0034336 0.0034346 0.0034351 0.0034358
0.0034365 169.4683728 194.8206137 290.2741605 320.3077073
363.7418117 395.8623834 413.0642040 428.3919206 441.7604703
469.0441131 484.2132535 499.8839769 532.4821686 541.5360182
551.0999835 566.5360729 577.1191956 596.7532211 601.8361546
604.2708482 613.9180815 627.0063435 636.2786161 660.1906439
669.6561326 681.3465797 694.4298134 699.9118562 703.6086515
712.2477395 728.3529756 738.3853984 747.6581954 750.6670295
764.9130267 769.6795343 785.6314741 793.8539872 795.9157960
806.7252989 815.2936664 822.0707559 831.6979403 834.7696949
844.1190501 855.7085854 858.8068258 868.4691033 873.3017894
879.7189381 896.6391503 900.3957978 901.5319257 921.9212933
930.8605761 938.0559343 943.1017254 949.5153633 955.7072250
961.4166128 973.0961920 977.9648212 993.9326284 999.3024801
1007.0820010 1010.4217551 1020.4164673 1025.1736265 1038.2720219
1047.6290865 1049.8106923 1054.4624028 1062.8718274 1076.8483869
1083.4374168 1088.6376530 1092.1278931 1103.9675326 1105.6343884
1110.6170042 1119.0859038 1120.4305442 1125.0030522 1133.1180165
1137.3711846 1143.4490175 1151.3192601 1152.8077436 1155.2428031
1164.6968824 1169.3894019 1171.5354077 1177.2253455 1182.1088594
1186.3789323 1195.8115227 1198.9067385 1204.4579542 1211.2460103
1216.8719752
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 5304
Rtb_to_modes> Number of blocs = 166
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: 9.9735E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9982E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0007E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0011E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0015E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 2.435
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 3.219
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 7.145
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 8.701
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 11.22
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 13.29
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 14.47
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 15.56
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 16.55
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 18.66
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 19.88
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 21.19
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 24.04
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 24.87
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 25.76
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 27.22
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 28.24
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 30.20
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 30.72
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 30.97
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 31.96
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 33.34
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 34.33
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 36.96
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 38.03
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 39.37
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 40.89
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 41.54
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 41.98
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 43.02
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 44.99
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 46.24
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 47.40
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 47.79
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 49.62
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 50.24
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 52.34
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 53.44
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 53.72
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 55.19
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 56.37
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 57.31
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 58.66
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 59.09
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 60.43
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 62.10
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 62.55
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 63.96
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 64.68
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 65.63
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 68.18
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 68.75
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 68.92
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 72.08
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 73.48
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 74.62
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 75.43
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 76.46
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 77.46
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 78.38
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 80.30
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 81.11
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 83.78
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 84.68
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 86.01
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 86.58
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 88.30
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 89.13
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 91.42
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 93.07
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 93.46
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 94.29
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 95.80
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 98.34
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 99.54
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 100.5
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 101.1
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 103.4
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 103.7
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 104.6
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 106.2
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 106.5
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 107.3
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 108.9
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 109.7
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 110.9
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 112.4
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 112.7
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 113.2
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 115.0
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 116.0
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 116.4
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 117.5
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 118.5
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 119.4
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 121.3
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 121.9
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 123.0
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 124.4
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 125.6
Rtb_to_modes> 106 vectors, with 996 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 1.00000 1.00000 0.99999 1.00000
1.00000 1.00001 1.00003 1.00001 1.00001
1.00000 1.00000 0.99998 1.00002 1.00000
0.99998 1.00000 1.00001 0.99999 1.00002
1.00001 1.00003 1.00002 1.00000 0.99997
1.00002 1.00001 1.00000 1.00003 0.99998
0.99999 1.00000 1.00000 1.00001 1.00000
0.99999 0.99999 1.00000 1.00000 0.99999
0.99999 1.00000 0.99998 1.00000 1.00002
1.00000 0.99999 1.00001 1.00001 0.99999
1.00001 1.00000 0.99997 1.00000 1.00003
1.00000 1.00002 1.00000 1.00000 1.00002
1.00000 1.00000 1.00002 0.99999 1.00001
1.00000 1.00000 0.99996 1.00002 1.00001
1.00000 1.00001 1.00001 1.00001 1.00001
1.00001 0.99998 0.99997 1.00002 0.99997
1.00001 0.99998 1.00001 0.99999 1.00000
1.00000 1.00000 1.00003 1.00002 1.00001
1.00000 1.00002 0.99998 1.00000 0.99998
1.00000 1.00002 0.99999 1.00000 1.00002
1.00002 1.00002 1.00001 1.00001 0.99999
0.99999
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 95472 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 1.00000 1.00000 0.99999 1.00000
1.00000 1.00001 1.00003 1.00001 1.00001
1.00000 1.00000 0.99998 1.00002 1.00000
0.99998 1.00000 1.00001 0.99999 1.00002
1.00001 1.00003 1.00002 1.00000 0.99997
1.00002 1.00001 1.00000 1.00003 0.99998
0.99999 1.00000 1.00000 1.00001 1.00000
0.99999 0.99999 1.00000 1.00000 0.99999
0.99999 1.00000 0.99998 1.00000 1.00002
1.00000 0.99999 1.00001 1.00001 0.99999
1.00001 1.00000 0.99997 1.00000 1.00003
1.00000 1.00002 1.00000 1.00000 1.00002
1.00000 1.00000 1.00002 0.99999 1.00001
1.00000 1.00000 0.99996 1.00002 1.00001
1.00000 1.00001 1.00001 1.00001 1.00001
1.00001 0.99998 0.99997 1.00002 0.99997
1.00001 0.99998 1.00001 0.99999 1.00000
1.00000 1.00000 1.00003 1.00002 1.00001
1.00000 1.00002 0.99998 1.00000 0.99998
1.00000 1.00002 0.99999 1.00000 1.00002
1.00002 1.00002 1.00001 1.00001 0.99999
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> 240415112310379429.eigenfacs
Openam> file on opening on unit 10:
240415112310379429.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 240415112310379429.atom
Openam> file on opening on unit 11:
240415112310379429.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 = 331
First residue number = 339
Last residue number = 669
Number of atoms found = 5304
Mean number per residue = 16.0
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9735E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9982E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0011E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0015E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 2.435
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 3.219
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 7.145
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 8.701
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 11.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 13.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 14.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 15.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 16.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 18.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 19.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 21.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 24.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 24.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 25.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 27.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 28.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 30.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 30.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 30.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 31.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 33.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 34.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 36.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 38.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 39.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 40.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 41.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 41.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 43.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 44.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 46.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 47.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 47.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 49.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 50.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 52.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 53.44
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 53.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 55.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 56.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 57.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 58.66
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 59.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 60.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 62.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 62.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 63.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 64.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 65.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 68.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 68.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 68.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 72.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 73.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 74.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 75.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 76.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 77.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 78.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 80.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 81.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 83.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 84.68
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 86.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 86.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 88.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 89.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 91.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 93.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 93.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 94.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 95.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 98.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 99.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 100.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 101.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 103.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 103.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 104.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 106.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 106.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 107.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 108.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 109.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 110.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 112.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 112.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 113.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 115.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 116.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 116.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 117.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 118.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 119.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 121.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 121.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 123.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 124.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 125.6
Bfactors> 106 vectors, 15912 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 : 2.435000
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> = 0.008 +/- 0.01
Bfactors> = 0.000 +/- 0.00
Bfactors> Shiftng-fct= -0.008
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 240415112310379429 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=0
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=100
240415112310379429.eigenfacs
240415112310379429.atom
making animated gifs
11 models are in 240415112310379429.7.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 240415112310379429.7.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 240415112310379429.7.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 240415112310379429 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=0
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=100
240415112310379429.eigenfacs
240415112310379429.atom
making animated gifs
11 models are in 240415112310379429.8.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 240415112310379429.8.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 240415112310379429.8.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 240415112310379429 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=0
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=100
240415112310379429.eigenfacs
240415112310379429.atom
making animated gifs
11 models are in 240415112310379429.9.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 240415112310379429.9.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 240415112310379429.9.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 240415112310379429 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=0
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=100
240415112310379429.eigenfacs
240415112310379429.atom
making animated gifs
11 models are in 240415112310379429.10.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 240415112310379429.10.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 240415112310379429.10.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 240415112310379429 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=-20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=0
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=20
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=40
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=60
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=80
240415112310379429.eigenfacs
240415112310379429.atom
calculating perturbed structure for DQ=100
240415112310379429.eigenfacs
240415112310379429.atom
making animated gifs
11 models are in 240415112310379429.11.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 240415112310379429.11.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 240415112310379429.11.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
240415112310379429.10.pdb
240415112310379429.11.pdb
240415112310379429.7.pdb
240415112310379429.8.pdb
240415112310379429.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m23.560s
user 0m23.460s
sys 0m0.100s
../../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: 240415112310379429.Chkmod.res: No such file or directory
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
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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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