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***  TRANSFERASE/INHIBITOR 10-MAR-21 7M05  ***

LOGs for ID: 22012423031461260

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




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Last modification: October 18th, 2018.