*** TRANSFERASE/INHIBITOR 10-MAR-21 7M05 ***
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 = 22012423031461260.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 22012423031461260.atom to be opened.
Openam> File opened: 22012423031461260.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 = 3636
First residue number = 13
Last residue number = 328
Number of atoms found = 57028
Mean number per residue = 15.7
Pdbmat> Coordinate statistics:
= 172.800430 +/- 26.907531 From: 116.058000 To: 229.573000
= 172.802141 +/- 33.392931 From: 106.700000 To: 238.940000
= 172.798329 +/- 29.303837 From: 110.122000 To: 235.458000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is -10.5625 % Filled.
Pdbmat> 41978920 non-zero elements.
Pdbmat> 4627073 atom-atom interactions.
Pdbmat> Number per atom= 162.27 +/- 40.43
Maximum number = 240
Minimum number = 28
Pdbmat> Matrix trace = 9.254146E+07
Pdbmat> Larger element = 872.412
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
3636 non-zero elements, NRBL set to 19
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 = 22012423031461260.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 19
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 22012423031461260.atom to be opened.
Openam> file on opening on unit 11:
22012423031461260.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 57028 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 19 residue(s) per block.
Blocpdb> 3636 residues.
Blocpdb> 275 atoms in block 1
Block first atom: 1
Blocpdb> 306 atoms in block 2
Block first atom: 276
Blocpdb> 317 atoms in block 3
Block first atom: 582
Blocpdb> 302 atoms in block 4
Block first atom: 899
Blocpdb> 323 atoms in block 5
Block first atom: 1201
Blocpdb> 302 atoms in block 6
Block first atom: 1524
Blocpdb> 283 atoms in block 7
Block first atom: 1826
Blocpdb> 315 atoms in block 8
Block first atom: 2109
Blocpdb> 100 atoms in block 9
Block first atom: 2424
Blocpdb> 325 atoms in block 10
Block first atom: 2524
Blocpdb> 293 atoms in block 11
Block first atom: 2849
Blocpdb> 311 atoms in block 12
Block first atom: 3142
Blocpdb> 338 atoms in block 13
Block first atom: 3453
Blocpdb> 316 atoms in block 14
Block first atom: 3791
Blocpdb> 316 atoms in block 15
Block first atom: 4107
Blocpdb> 304 atoms in block 16
Block first atom: 4423
Blocpdb> 306 atoms in block 17
Block first atom: 4727
Blocpdb> 328 atoms in block 18
Block first atom: 5033
Blocpdb> 281 atoms in block 19
Block first atom: 5361
Blocpdb> 323 atoms in block 20
Block first atom: 5642
Blocpdb> 300 atoms in block 21
Block first atom: 5965
Blocpdb> 290 atoms in block 22
Block first atom: 6265
Blocpdb> 281 atoms in block 23
Block first atom: 6555
Blocpdb> 274 atoms in block 24
Block first atom: 6836
Blocpdb> 290 atoms in block 25
Block first atom: 7110
Blocpdb> 313 atoms in block 26
Block first atom: 7400
Blocpdb> 305 atoms in block 27
Block first atom: 7713
Blocpdb> 309 atoms in block 28
Block first atom: 8018
Blocpdb> 297 atoms in block 29
Block first atom: 8327
Blocpdb> 299 atoms in block 30
Block first atom: 8624
Blocpdb> 323 atoms in block 31
Block first atom: 8923
Blocpdb> 336 atoms in block 32
Block first atom: 9246
Blocpdb> 267 atoms in block 33
Block first atom: 9582
Blocpdb> 20 atoms in block 34
Block first atom: 9849
Blocpdb> 281 atoms in block 35
Block first atom: 9869
Blocpdb> 282 atoms in block 36
Block first atom: 10150
Blocpdb> 255 atoms in block 37
Block first atom: 10432
Blocpdb> 271 atoms in block 38
Block first atom: 10687
Blocpdb> 283 atoms in block 39
Block first atom: 10958
Blocpdb> 296 atoms in block 40
Block first atom: 11241
Blocpdb> 279 atoms in block 41
Block first atom: 11537
Blocpdb> 283 atoms in block 42
Block first atom: 11816
Blocpdb> 288 atoms in block 43
Block first atom: 12099
Blocpdb> 211 atoms in block 44
Block first atom: 12387
Blocpdb> 302 atoms in block 45
Block first atom: 12598
Blocpdb> 131 atoms in block 46
Block first atom: 12900
Blocpdb> 273 atoms in block 47
Block first atom: 13031
Blocpdb> 267 atoms in block 48
Block first atom: 13304
Blocpdb> 306 atoms in block 49
Block first atom: 13571
Blocpdb> 301 atoms in block 50
Block first atom: 13877
Blocpdb> 80 atoms in block 51
Block first atom: 14178
Blocpdb> 275 atoms in block 52
Block first atom: 14258
Blocpdb> 306 atoms in block 53
Block first atom: 14533
Blocpdb> 317 atoms in block 54
Block first atom: 14839
Blocpdb> 302 atoms in block 55
Block first atom: 15156
Blocpdb> 323 atoms in block 56
Block first atom: 15458
Blocpdb> 302 atoms in block 57
Block first atom: 15781
Blocpdb> 283 atoms in block 58
Block first atom: 16083
Blocpdb> 315 atoms in block 59
Block first atom: 16366
Blocpdb> 100 atoms in block 60
Block first atom: 16681
Blocpdb> 325 atoms in block 61
Block first atom: 16781
Blocpdb> 293 atoms in block 62
Block first atom: 17106
Blocpdb> 311 atoms in block 63
Block first atom: 17399
Blocpdb> 338 atoms in block 64
Block first atom: 17710
Blocpdb> 316 atoms in block 65
Block first atom: 18048
Blocpdb> 316 atoms in block 66
Block first atom: 18364
Blocpdb> 304 atoms in block 67
Block first atom: 18680
Blocpdb> 306 atoms in block 68
Block first atom: 18984
Blocpdb> 328 atoms in block 69
Block first atom: 19290
Blocpdb> 281 atoms in block 70
Block first atom: 19618
Blocpdb> 323 atoms in block 71
Block first atom: 19899
Blocpdb> 300 atoms in block 72
Block first atom: 20222
Blocpdb> 290 atoms in block 73
Block first atom: 20522
Blocpdb> 281 atoms in block 74
Block first atom: 20812
Blocpdb> 274 atoms in block 75
Block first atom: 21093
Blocpdb> 290 atoms in block 76
Block first atom: 21367
Blocpdb> 313 atoms in block 77
Block first atom: 21657
Blocpdb> 305 atoms in block 78
Block first atom: 21970
Blocpdb> 309 atoms in block 79
Block first atom: 22275
Blocpdb> 297 atoms in block 80
Block first atom: 22584
Blocpdb> 299 atoms in block 81
Block first atom: 22881
Blocpdb> 323 atoms in block 82
Block first atom: 23180
Blocpdb> 336 atoms in block 83
Block first atom: 23503
Blocpdb> 267 atoms in block 84
Block first atom: 23839
Blocpdb> 20 atoms in block 85
Block first atom: 24106
Blocpdb> 281 atoms in block 86
Block first atom: 24126
Blocpdb> 282 atoms in block 87
Block first atom: 24407
Blocpdb> 255 atoms in block 88
Block first atom: 24689
Blocpdb> 271 atoms in block 89
Block first atom: 24944
Blocpdb> 283 atoms in block 90
Block first atom: 25215
Blocpdb> 296 atoms in block 91
Block first atom: 25498
Blocpdb> 279 atoms in block 92
Block first atom: 25794
Blocpdb> 283 atoms in block 93
Block first atom: 26073
Blocpdb> 288 atoms in block 94
Block first atom: 26356
Blocpdb> 211 atoms in block 95
Block first atom: 26644
Blocpdb> 302 atoms in block 96
Block first atom: 26855
Blocpdb> 131 atoms in block 97
Block first atom: 27157
Blocpdb> 273 atoms in block 98
Block first atom: 27288
Blocpdb> 267 atoms in block 99
Block first atom: 27561
Blocpdb> 306 atoms in block 100
Block first atom: 27828
Blocpdb> 301 atoms in block 101
Block first atom: 28134
Blocpdb> 80 atoms in block 102
Block first atom: 28435
Blocpdb> 275 atoms in block 103
Block first atom: 28515
Blocpdb> 306 atoms in block 104
Block first atom: 28790
Blocpdb> 317 atoms in block 105
Block first atom: 29096
Blocpdb> 302 atoms in block 106
Block first atom: 29413
Blocpdb> 323 atoms in block 107
Block first atom: 29715
Blocpdb> 302 atoms in block 108
Block first atom: 30038
Blocpdb> 283 atoms in block 109
Block first atom: 30340
Blocpdb> 315 atoms in block 110
Block first atom: 30623
Blocpdb> 100 atoms in block 111
Block first atom: 30938
Blocpdb> 325 atoms in block 112
Block first atom: 31038
Blocpdb> 293 atoms in block 113
Block first atom: 31363
Blocpdb> 311 atoms in block 114
Block first atom: 31656
Blocpdb> 338 atoms in block 115
Block first atom: 31967
Blocpdb> 316 atoms in block 116
Block first atom: 32305
Blocpdb> 316 atoms in block 117
Block first atom: 32621
Blocpdb> 304 atoms in block 118
Block first atom: 32937
Blocpdb> 306 atoms in block 119
Block first atom: 33241
Blocpdb> 328 atoms in block 120
Block first atom: 33547
Blocpdb> 281 atoms in block 121
Block first atom: 33875
Blocpdb> 323 atoms in block 122
Block first atom: 34156
Blocpdb> 300 atoms in block 123
Block first atom: 34479
Blocpdb> 290 atoms in block 124
Block first atom: 34779
Blocpdb> 281 atoms in block 125
Block first atom: 35069
Blocpdb> 274 atoms in block 126
Block first atom: 35350
Blocpdb> 290 atoms in block 127
Block first atom: 35624
Blocpdb> 313 atoms in block 128
Block first atom: 35914
Blocpdb> 305 atoms in block 129
Block first atom: 36227
Blocpdb> 309 atoms in block 130
Block first atom: 36532
Blocpdb> 297 atoms in block 131
Block first atom: 36841
Blocpdb> 299 atoms in block 132
Block first atom: 37138
Blocpdb> 323 atoms in block 133
Block first atom: 37437
Blocpdb> 336 atoms in block 134
Block first atom: 37760
Blocpdb> 267 atoms in block 135
Block first atom: 38096
Blocpdb> 20 atoms in block 136
Block first atom: 38363
Blocpdb> 281 atoms in block 137
Block first atom: 38383
Blocpdb> 282 atoms in block 138
Block first atom: 38664
Blocpdb> 255 atoms in block 139
Block first atom: 38946
Blocpdb> 271 atoms in block 140
Block first atom: 39201
Blocpdb> 283 atoms in block 141
Block first atom: 39472
Blocpdb> 296 atoms in block 142
Block first atom: 39755
Blocpdb> 279 atoms in block 143
Block first atom: 40051
Blocpdb> 283 atoms in block 144
Block first atom: 40330
Blocpdb> 288 atoms in block 145
Block first atom: 40613
Blocpdb> 211 atoms in block 146
Block first atom: 40901
Blocpdb> 302 atoms in block 147
Block first atom: 41112
Blocpdb> 131 atoms in block 148
Block first atom: 41414
Blocpdb> 273 atoms in block 149
Block first atom: 41545
Blocpdb> 267 atoms in block 150
Block first atom: 41818
Blocpdb> 306 atoms in block 151
Block first atom: 42085
Blocpdb> 301 atoms in block 152
Block first atom: 42391
Blocpdb> 80 atoms in block 153
Block first atom: 42692
Blocpdb> 275 atoms in block 154
Block first atom: 42772
Blocpdb> 306 atoms in block 155
Block first atom: 43047
Blocpdb> 317 atoms in block 156
Block first atom: 43353
Blocpdb> 302 atoms in block 157
Block first atom: 43670
Blocpdb> 323 atoms in block 158
Block first atom: 43972
Blocpdb> 302 atoms in block 159
Block first atom: 44295
Blocpdb> 283 atoms in block 160
Block first atom: 44597
Blocpdb> 315 atoms in block 161
Block first atom: 44880
Blocpdb> 100 atoms in block 162
Block first atom: 45195
Blocpdb> 325 atoms in block 163
Block first atom: 45295
Blocpdb> 293 atoms in block 164
Block first atom: 45620
Blocpdb> 311 atoms in block 165
Block first atom: 45913
Blocpdb> 338 atoms in block 166
Block first atom: 46224
Blocpdb> 316 atoms in block 167
Block first atom: 46562
Blocpdb> 316 atoms in block 168
Block first atom: 46878
Blocpdb> 304 atoms in block 169
Block first atom: 47194
Blocpdb> 306 atoms in block 170
Block first atom: 47498
Blocpdb> 328 atoms in block 171
Block first atom: 47804
Blocpdb> 281 atoms in block 172
Block first atom: 48132
Blocpdb> 323 atoms in block 173
Block first atom: 48413
Blocpdb> 300 atoms in block 174
Block first atom: 48736
Blocpdb> 290 atoms in block 175
Block first atom: 49036
Blocpdb> 281 atoms in block 176
Block first atom: 49326
Blocpdb> 274 atoms in block 177
Block first atom: 49607
Blocpdb> 290 atoms in block 178
Block first atom: 49881
Blocpdb> 313 atoms in block 179
Block first atom: 50171
Blocpdb> 305 atoms in block 180
Block first atom: 50484
Blocpdb> 309 atoms in block 181
Block first atom: 50789
Blocpdb> 297 atoms in block 182
Block first atom: 51098
Blocpdb> 299 atoms in block 183
Block first atom: 51395
Blocpdb> 323 atoms in block 184
Block first atom: 51694
Blocpdb> 336 atoms in block 185
Block first atom: 52017
Blocpdb> 267 atoms in block 186
Block first atom: 52353
Blocpdb> 20 atoms in block 187
Block first atom: 52620
Blocpdb> 281 atoms in block 188
Block first atom: 52640
Blocpdb> 282 atoms in block 189
Block first atom: 52921
Blocpdb> 255 atoms in block 190
Block first atom: 53203
Blocpdb> 271 atoms in block 191
Block first atom: 53458
Blocpdb> 283 atoms in block 192
Block first atom: 53729
Blocpdb> 296 atoms in block 193
Block first atom: 54012
Blocpdb> 279 atoms in block 194
Block first atom: 54308
Blocpdb> 283 atoms in block 195
Block first atom: 54587
Blocpdb> 288 atoms in block 196
Block first atom: 54870
Blocpdb> 211 atoms in block 197
Block first atom: 55158
Blocpdb> 302 atoms in block 198
Block first atom: 55369
Blocpdb> 131 atoms in block 199
Block first atom: 55671
Blocpdb> 273 atoms in block 200
Block first atom: 55802
Blocpdb> 267 atoms in block 201
Block first atom: 56075
Blocpdb> 306 atoms in block 202
Block first atom: 56342
Blocpdb> 301 atoms in block 203
Block first atom: 56648
Blocpdb> 80 atoms in block 204
Block first atom: 56948
Blocpdb> 204 blocks.
Blocpdb> At most, 338 atoms in each of them.
Blocpdb> At least, 20 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.
%Diagrtb-Er> IRWKMX up to: 174507373 Maximum allowed is LRWORK= 32000000
%Diagrtb-Er> Not enough memory allowed for working arrays. Sorry.
Lower the number of blocks, the sizes of the largest ones...
Or recompile DIAGRTB with larger WORKing arrays.
STDERR:
STOP *Working arrays allocation error*
real 0m0.304s
user 0m0.304s
sys 0m0.000s
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: October 18th, 2018.
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