*** EXSA_mono1 ***
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 = 2401041300303831936.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 2401041300303831936.atom to be opened.
Openam> File opened: 2401041300303831936.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 = 279
First residue number = 0
Last residue number = 278
Number of atoms found = 4472
Mean number per residue = 16.0
Pdbmat> Coordinate statistics:
= -9.658358 +/- 9.231401 From: -31.059000 To: 14.664000
= -2.100080 +/- 12.362198 From: -30.983000 To: 27.397000
= -5.643250 +/- 15.802110 From: -35.141000 To: 30.160000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'ACE ' is not a well known amino-acid.
%Pdbmat-W> 1 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 3.3731 % Filled.
Pdbmat> 3035867 non-zero elements.
Pdbmat> 334390 atom-atom interactions.
Pdbmat> Number per atom= 149.55 +/- 51.63
Maximum number = 249
Minimum number = 18
Pdbmat> Matrix trace = 6.687800E+06
Pdbmat> Larger element = 883.704
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
279 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 = 2401041300303831936.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 2401041300303831936.atom to be opened.
Openam> file on opening on unit 11:
2401041300303831936.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 4472 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> 279 residues.
Blocpdb> 23 atoms in block 1
Block first atom: 1
Blocpdb> 24 atoms in block 2
Block first atom: 24
Blocpdb> 32 atoms in block 3
Block first atom: 48
Blocpdb> 30 atoms in block 4
Block first atom: 80
Blocpdb> 31 atoms in block 5
Block first atom: 110
Blocpdb> 39 atoms in block 6
Block first atom: 141
Blocpdb> 33 atoms in block 7
Block first atom: 180
Blocpdb> 22 atoms in block 8
Block first atom: 213
Blocpdb> 41 atoms in block 9
Block first atom: 235
Blocpdb> 33 atoms in block 10
Block first atom: 276
Blocpdb> 28 atoms in block 11
Block first atom: 309
Blocpdb> 35 atoms in block 12
Block first atom: 337
Blocpdb> 45 atoms in block 13
Block first atom: 372
Blocpdb> 30 atoms in block 14
Block first atom: 417
Blocpdb> 37 atoms in block 15
Block first atom: 447
Blocpdb> 22 atoms in block 16
Block first atom: 484
Blocpdb> 37 atoms in block 17
Block first atom: 506
Blocpdb> 35 atoms in block 18
Block first atom: 543
Blocpdb> 34 atoms in block 19
Block first atom: 578
Blocpdb> 22 atoms in block 20
Block first atom: 612
Blocpdb> 33 atoms in block 21
Block first atom: 634
Blocpdb> 33 atoms in block 22
Block first atom: 667
Blocpdb> 31 atoms in block 23
Block first atom: 700
Blocpdb> 23 atoms in block 24
Block first atom: 731
Blocpdb> 34 atoms in block 25
Block first atom: 754
Blocpdb> 30 atoms in block 26
Block first atom: 788
Blocpdb> 24 atoms in block 27
Block first atom: 818
Blocpdb> 22 atoms in block 28
Block first atom: 842
Blocpdb> 38 atoms in block 29
Block first atom: 864
Blocpdb> 36 atoms in block 30
Block first atom: 902
Blocpdb> 48 atoms in block 31
Block first atom: 938
Blocpdb> 18 atoms in block 32
Block first atom: 986
Blocpdb> 37 atoms in block 33
Block first atom: 1004
Blocpdb> 27 atoms in block 34
Block first atom: 1041
Blocpdb> 36 atoms in block 35
Block first atom: 1068
Blocpdb> 29 atoms in block 36
Block first atom: 1104
Blocpdb> 23 atoms in block 37
Block first atom: 1133
Blocpdb> 43 atoms in block 38
Block first atom: 1156
Blocpdb> 43 atoms in block 39
Block first atom: 1199
Blocpdb> 33 atoms in block 40
Block first atom: 1242
Blocpdb> 30 atoms in block 41
Block first atom: 1275
Blocpdb> 27 atoms in block 42
Block first atom: 1305
Blocpdb> 39 atoms in block 43
Block first atom: 1332
Blocpdb> 24 atoms in block 44
Block first atom: 1371
Blocpdb> 36 atoms in block 45
Block first atom: 1395
Blocpdb> 41 atoms in block 46
Block first atom: 1431
Blocpdb> 27 atoms in block 47
Block first atom: 1472
Blocpdb> 29 atoms in block 48
Block first atom: 1499
Blocpdb> 30 atoms in block 49
Block first atom: 1528
Blocpdb> 31 atoms in block 50
Block first atom: 1558
Blocpdb> 39 atoms in block 51
Block first atom: 1589
Blocpdb> 23 atoms in block 52
Block first atom: 1628
Blocpdb> 29 atoms in block 53
Block first atom: 1651
Blocpdb> 30 atoms in block 54
Block first atom: 1680
Blocpdb> 26 atoms in block 55
Block first atom: 1710
Blocpdb> 29 atoms in block 56
Block first atom: 1736
Blocpdb> 30 atoms in block 57
Block first atom: 1765
Blocpdb> 24 atoms in block 58
Block first atom: 1795
Blocpdb> 33 atoms in block 59
Block first atom: 1819
Blocpdb> 29 atoms in block 60
Block first atom: 1852
Blocpdb> 18 atoms in block 61
Block first atom: 1881
Blocpdb> 38 atoms in block 62
Block first atom: 1899
Blocpdb> 26 atoms in block 63
Block first atom: 1937
Blocpdb> 37 atoms in block 64
Block first atom: 1963
Blocpdb> 38 atoms in block 65
Block first atom: 2000
Blocpdb> 33 atoms in block 66
Block first atom: 2038
Blocpdb> 32 atoms in block 67
Block first atom: 2071
Blocpdb> 28 atoms in block 68
Block first atom: 2103
Blocpdb> 36 atoms in block 69
Block first atom: 2131
Blocpdb> 21 atoms in block 70
Block first atom: 2167
Blocpdb> 41 atoms in block 71
Block first atom: 2188
Blocpdb> 34 atoms in block 72
Block first atom: 2229
Blocpdb> 34 atoms in block 73
Block first atom: 2263
Blocpdb> 36 atoms in block 74
Block first atom: 2297
Blocpdb> 39 atoms in block 75
Block first atom: 2333
Blocpdb> 30 atoms in block 76
Block first atom: 2372
Blocpdb> 25 atoms in block 77
Block first atom: 2402
Blocpdb> 24 atoms in block 78
Block first atom: 2427
Blocpdb> 33 atoms in block 79
Block first atom: 2451
Blocpdb> 36 atoms in block 80
Block first atom: 2484
Blocpdb> 27 atoms in block 81
Block first atom: 2520
Blocpdb> 43 atoms in block 82
Block first atom: 2547
Blocpdb> 36 atoms in block 83
Block first atom: 2590
Blocpdb> 25 atoms in block 84
Block first atom: 2626
Blocpdb> 41 atoms in block 85
Block first atom: 2651
Blocpdb> 32 atoms in block 86
Block first atom: 2692
Blocpdb> 43 atoms in block 87
Block first atom: 2724
Blocpdb> 36 atoms in block 88
Block first atom: 2767
Blocpdb> 37 atoms in block 89
Block first atom: 2803
Blocpdb> 37 atoms in block 90
Block first atom: 2840
Blocpdb> 38 atoms in block 91
Block first atom: 2877
Blocpdb> 33 atoms in block 92
Block first atom: 2915
Blocpdb> 39 atoms in block 93
Block first atom: 2948
Blocpdb> 41 atoms in block 94
Block first atom: 2987
Blocpdb> 23 atoms in block 95
Block first atom: 3028
Blocpdb> 31 atoms in block 96
Block first atom: 3051
Blocpdb> 39 atoms in block 97
Block first atom: 3082
Blocpdb> 27 atoms in block 98
Block first atom: 3121
Blocpdb> 24 atoms in block 99
Block first atom: 3148
Blocpdb> 33 atoms in block 100
Block first atom: 3172
Blocpdb> 34 atoms in block 101
Block first atom: 3205
Blocpdb> 37 atoms in block 102
Block first atom: 3239
Blocpdb> 39 atoms in block 103
Block first atom: 3276
Blocpdb> 18 atoms in block 104
Block first atom: 3315
Blocpdb> 37 atoms in block 105
Block first atom: 3333
Blocpdb> 23 atoms in block 106
Block first atom: 3370
Blocpdb> 25 atoms in block 107
Block first atom: 3393
Blocpdb> 34 atoms in block 108
Block first atom: 3418
Blocpdb> 43 atoms in block 109
Block first atom: 3452
Blocpdb> 26 atoms in block 110
Block first atom: 3495
Blocpdb> 48 atoms in block 111
Block first atom: 3521
Blocpdb> 38 atoms in block 112
Block first atom: 3569
Blocpdb> 31 atoms in block 113
Block first atom: 3607
Blocpdb> 34 atoms in block 114
Block first atom: 3638
Blocpdb> 38 atoms in block 115
Block first atom: 3672
Blocpdb> 33 atoms in block 116
Block first atom: 3710
Blocpdb> 23 atoms in block 117
Block first atom: 3743
Blocpdb> 28 atoms in block 118
Block first atom: 3766
Blocpdb> 35 atoms in block 119
Block first atom: 3794
Blocpdb> 31 atoms in block 120
Block first atom: 3829
Blocpdb> 27 atoms in block 121
Block first atom: 3860
Blocpdb> 25 atoms in block 122
Block first atom: 3887
Blocpdb> 27 atoms in block 123
Block first atom: 3912
Blocpdb> 22 atoms in block 124
Block first atom: 3939
Blocpdb> 28 atoms in block 125
Block first atom: 3961
Blocpdb> 41 atoms in block 126
Block first atom: 3989
Blocpdb> 31 atoms in block 127
Block first atom: 4030
Blocpdb> 32 atoms in block 128
Block first atom: 4061
Blocpdb> 48 atoms in block 129
Block first atom: 4093
Blocpdb> 44 atoms in block 130
Block first atom: 4141
Blocpdb> 17 atoms in block 131
Block first atom: 4185
Blocpdb> 28 atoms in block 132
Block first atom: 4202
Blocpdb> 35 atoms in block 133
Block first atom: 4230
Blocpdb> 35 atoms in block 134
Block first atom: 4265
Blocpdb> 24 atoms in block 135
Block first atom: 4300
Blocpdb> 34 atoms in block 136
Block first atom: 4324
Blocpdb> 25 atoms in block 137
Block first atom: 4358
Blocpdb> 34 atoms in block 138
Block first atom: 4383
Blocpdb> 36 atoms in block 139
Block first atom: 4417
Blocpdb> 20 atoms in block 140
Block first atom: 4452
Blocpdb> 140 blocks.
Blocpdb> At most, 48 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> 3036007 matrix lines read.
Prepmat> Matrix order = 13416
Prepmat> Matrix trace = 6687800.0000
Prepmat> Last element read: 13416 13416 274.7892
Prepmat> 9871 lines saved.
Prepmat> 8304 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: 4472
RTB> Total mass = 4472.0000
RTB> Number of atoms found in matrix: 4472
RTB> Number of blocks = 140
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 345999.0729
RTB> 54276 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 = 840
Diagstd> Nb of non-zero elements: 54276
Diagstd> Projected matrix trace = 345999.0729
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 840 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 345999.0729
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 0.6661998 0.7900390 1.5349045 2.8778335
3.7468994 4.2689354 7.1086456 8.5791573 9.1827447
11.4076335 13.1984250 15.4677374 17.1069612 18.4457218
18.9189172 20.5834808 22.0142421 22.3411243 23.3938741
25.7404715 27.1662199 28.8537828 32.0028266 33.8054795
34.6145290 36.0245781 36.8647193 37.7589341 39.8745895
42.0877523 42.2419522 43.7139717 44.3513617 46.5548539
49.1097907 49.6285903 50.1976160 52.0330020 53.8131791
54.4905757 57.2803237 58.2448167 59.1669372 60.8799184
62.8257917 65.0753325 66.5962522 68.4184390 69.2269565
70.4231191 71.7752691 74.7678068 76.3836741 77.8510625
79.0691081 80.0889893 81.3339342 82.7967622 83.8979930
86.2364477 87.0135137 87.8838430 89.9582404 92.1420183
93.0831533 94.6900847 95.3216662 96.7561221 97.6104850
98.8491821 99.8347225 100.5255141 101.9494429 103.6523584
104.7781899 106.2780983 106.8795476 108.0381308 108.1348163
109.9659840 110.1848738 110.9164098 111.5058262 113.1832980
113.7617310 116.5953076 117.3995659 117.9860125 119.2796192
120.1860754 122.2569304 122.5522990 123.4709777 124.0546645
124.9950864 126.9921225 127.6056224 128.5563851 131.1367905
132.9995990
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034263 0.0034311 0.0034312 0.0034357 0.0034358
0.0034372 88.6334252 96.5204938 134.5352097 184.2163243
210.1993148 224.3649808 289.5267612 318.0662547 329.0648816
366.7693710 394.5084720 427.0794511 449.1399802 466.3834255
472.3277023 492.6683804 509.5034738 513.2722596 525.2261670
550.9390166 565.9914705 583.3062895 614.3126374 631.3771067
638.8876503 651.7705485 659.3268253 667.2754445 685.7145945
704.4872646 705.7766253 717.9685382 723.1839172 740.9309978
760.9906516 764.9996738 769.3727961 783.3118954 796.5987215
801.5968067 821.8603181 828.7507254 835.2852735 847.2904497
860.7246987 875.9987336 886.1763897 898.2182214 903.5098669
911.2822441 919.9891277 938.9719115 949.0641145 958.1368693
965.6032087 971.8107233 979.3347620 988.1024071 994.6517843
1008.4182798 1012.9514570 1018.0047399 1029.9490856 1042.3753694
1047.6852358 1056.6898428 1060.2080386 1068.1555642 1072.8611415
1079.6470944 1085.0158632 1088.7631956 1096.4471643 1105.5665094
1111.5544098 1119.4821357 1122.6453548 1128.7137384 1129.2186797
1138.7397024 1139.8724828 1143.6501259 1146.6848120 1155.2778651
1158.2261769 1172.5620025 1176.5991379 1179.5342126 1185.9828319
1190.4806948 1200.6931250 1202.1426670 1206.6400162 1209.4887401
1214.0644738 1223.7245453 1226.6768952 1231.2382708 1243.5336892
1252.3347918
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 4472
Rtb_to_modes> Number of blocs = 140
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: 9.9552E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9835E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9842E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0010E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0011E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0019E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 0.6662
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 0.7900
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 1.535
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 2.878
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 3.747
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 4.269
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 7.109
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 8.579
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 9.183
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 11.41
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 13.20
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 15.47
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 17.11
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 18.45
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 18.92
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 20.58
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 22.01
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 22.34
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 23.39
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 25.74
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 27.17
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 28.85
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 32.00
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 33.81
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 34.61
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 36.02
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 36.86
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 37.76
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 39.87
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 42.09
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 42.24
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 43.71
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 44.35
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 46.55
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 49.11
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 49.63
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 50.20
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 52.03
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 53.81
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 54.49
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 57.28
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 58.24
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 59.17
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 60.88
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 62.83
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 65.08
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 66.60
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 68.42
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 69.23
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 70.42
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 71.78
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 74.77
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 76.38
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 77.85
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 79.07
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 80.09
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 81.33
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 82.80
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 83.90
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 86.24
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 87.01
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 87.88
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 89.96
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 92.14
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 93.08
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 94.69
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 95.32
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 96.76
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 97.61
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 98.85
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 99.83
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 100.5
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 101.9
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 103.7
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 104.8
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 106.3
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 106.9
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 108.0
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 108.1
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 110.0
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 110.2
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 110.9
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 111.5
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 113.2
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 113.8
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 116.6
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 117.4
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 118.0
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 119.3
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 120.2
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 122.3
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 122.6
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 123.5
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 124.1
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 125.0
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 127.0
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 127.6
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 128.6
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 131.1
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 133.0
Rtb_to_modes> 106 vectors, with 840 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
0.99997 0.99999 1.00000 1.00000 1.00001
1.00001 0.99997 0.99999 1.00000 0.99999
0.99998 0.99999 1.00005 0.99999 1.00000
1.00000 1.00000 0.99999 1.00000 0.99999
0.99998 0.99997 0.99998 0.99999 1.00001
0.99999 0.99996 0.99999 0.99996 0.99999
1.00003 0.99998 0.99999 0.99998 0.99998
1.00001 1.00002 0.99994 1.00000 0.99999
1.00003 1.00000 0.99998 1.00002 1.00000
0.99998 1.00000 1.00001 1.00002 0.99998
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 1.00002 0.99999 1.00002 0.99999
0.99998 0.99996 1.00003 0.99997 0.99998
1.00001 1.00000 0.99998 0.99998 1.00001
1.00001 0.99995 0.99998 1.00002 1.00001
0.99998 1.00004 0.99999 0.99999 0.99999
1.00001 1.00000 0.99998 1.00002 1.00003
1.00002 0.99996 1.00000 1.00001 0.99999
1.00000 1.00002 1.00001 0.99999 0.99999
1.00001 1.00002 0.99996 1.00001 0.99999
1.00002 1.00001 1.00000 0.99999 1.00001
1.00003
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 80496 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
0.99997 0.99999 1.00000 1.00000 1.00001
1.00001 0.99997 0.99999 1.00000 0.99999
0.99998 0.99999 1.00005 0.99999 1.00000
1.00000 1.00000 0.99999 1.00000 0.99999
0.99998 0.99997 0.99998 0.99999 1.00001
0.99999 0.99996 0.99999 0.99996 0.99999
1.00003 0.99998 0.99999 0.99998 0.99998
1.00001 1.00002 0.99994 1.00000 0.99999
1.00003 1.00000 0.99998 1.00002 1.00000
0.99998 1.00000 1.00001 1.00002 0.99998
1.00000 1.00001 1.00000 1.00000 1.00000
1.00000 1.00002 0.99999 1.00002 0.99999
0.99998 0.99996 1.00003 0.99997 0.99998
1.00001 1.00000 0.99998 0.99998 1.00001
1.00001 0.99995 0.99998 1.00002 1.00001
0.99998 1.00004 0.99999 0.99999 0.99999
1.00001 1.00000 0.99998 1.00002 1.00003
1.00002 0.99996 1.00000 1.00001 0.99999
1.00000 1.00002 1.00001 0.99999 0.99999
1.00001 1.00002 0.99996 1.00001 0.99999
1.00002 1.00001 1.00000 0.99999 1.00001
1.00003
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> 2401041300303831936.eigenfacs
Openam> file on opening on unit 10:
2401041300303831936.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401041300303831936.atom
Openam> file on opening on unit 11:
2401041300303831936.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 = 279
First residue number = 0
Last residue number = 278
Number of atoms found = 4472
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: 9.9552E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9835E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9842E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0010E-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: 1.0019E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 0.6662
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 0.7900
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 1.535
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 2.878
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 3.747
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 4.269
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 7.109
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 8.579
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 9.183
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 11.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 13.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 15.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 17.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 18.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 18.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 20.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 22.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 22.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 23.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 25.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 27.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 28.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 32.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 33.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 34.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 36.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 36.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 37.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 39.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 42.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 42.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 43.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 44.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 46.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 49.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 49.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 50.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 52.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 53.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 54.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 57.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 58.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 59.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 60.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 62.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 65.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 66.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 68.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 69.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 70.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 71.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 74.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 76.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 77.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 79.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 80.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 81.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 82.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 83.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 86.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 87.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 87.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 89.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 92.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 93.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 94.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 95.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 96.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 97.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 98.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 99.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 100.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 101.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 103.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 104.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 106.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 106.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 108.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 108.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 110.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 110.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 110.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 111.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 113.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 113.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 116.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 117.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 118.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 119.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 120.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 122.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 122.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 123.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 124.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 125.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 127.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 127.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 128.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 131.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 133.0
Bfactors> 106 vectors, 13416 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 : 0.666200
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
Bfactors> Correlation= -0.722 for 279 C-alpha atoms.
Bfactors> = 0.020 +/- 0.02
Bfactors> = 78.775 +/- 16.88
Bfactors> Shiftng-fct= 78.756
Bfactors> Scaling-fct= 968.531
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401041300303831936 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=0
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=100
2401041300303831936.eigenfacs
2401041300303831936.atom
making animated gifs
11 models are in 2401041300303831936.7.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 2401041300303831936.7.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 2401041300303831936.7.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 2401041300303831936 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=0
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=100
2401041300303831936.eigenfacs
2401041300303831936.atom
making animated gifs
11 models are in 2401041300303831936.8.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 2401041300303831936.8.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 2401041300303831936.8.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 2401041300303831936 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=0
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=100
2401041300303831936.eigenfacs
2401041300303831936.atom
making animated gifs
11 models are in 2401041300303831936.9.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 2401041300303831936.9.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 2401041300303831936.9.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 2401041300303831936 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=0
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=100
2401041300303831936.eigenfacs
2401041300303831936.atom
making animated gifs
11 models are in 2401041300303831936.10.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 2401041300303831936.10.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 2401041300303831936.10.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 2401041300303831936 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=-20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=0
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=20
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=40
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=60
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=80
2401041300303831936.eigenfacs
2401041300303831936.atom
calculating perturbed structure for DQ=100
2401041300303831936.eigenfacs
2401041300303831936.atom
making animated gifs
11 models are in 2401041300303831936.11.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 2401041300303831936.11.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 2401041300303831936.11.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
2401041300303831936.10.pdb
2401041300303831936.11.pdb
2401041300303831936.7.pdb
2401041300303831936.8.pdb
2401041300303831936.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m15.947s
user 0m15.870s
sys 0m0.076s
../../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: 2401041300303831936.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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