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***  HYDROLASE 23-OCT-17 6BDF  ***

LOGs for ID: 210913021523141555

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 = 210913021523141555.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 210913021523141555.atom to be opened. Openam> File opened: 210913021523141555.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 = 5908 First residue number = 13 Last residue number = 201 Number of atoms found = 45654 Mean number per residue = 7.7 Pdbmat> Coordinate statistics: = 147.296286 +/- 28.100867 From: 87.952000 To: 207.696000 = 147.312440 +/- 28.100867 From: 86.677000 To: 207.946000 = 147.302799 +/- 43.943035 From: 64.854000 To: 229.751000 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 2.2518 % Filled. Pdbmat> 17776072 non-zero elements. Pdbmat> 1945002 atom-atom interactions. Pdbmat> Number per atom= 85.21 +/- 20.42 Maximum number = 129 Minimum number = 12 Pdbmat> Matrix trace = 3.890004E+07 Pdbmat> Larger element = 507.317 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 5908 non-zero elements, NRBL set to 30 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 = 210913021523141555.atom Eigenvector OUTPut file = matrix.eigenrtb Nb of VECTors required = 106 EigeNVALues chosen = LOWE Type of SUBStructuring = NONE Nb of residues per BLOck = 30 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 210913021523141555.atom to be opened. Openam> file on opening on unit 11: 210913021523141555.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 45654 atoms picked in pdb file. Blocpdb> All masses set to unity. Blocpdb> Coordinate file is rewritten. Blocpdb> Substructuring: Blocpdb> 30 residue(s) per block. Blocpdb> 5908 residues. Blocpdb> 234 atoms in block 1 Block first atom: 1 Blocpdb> 238 atoms in block 2 Block first atom: 235 Blocpdb> 223 atoms in block 3 Block first atom: 473 Blocpdb> 245 atoms in block 4 Block first atom: 696 Blocpdb> 223 atoms in block 5 Block first atom: 941 Blocpdb> 231 atoms in block 6 Block first atom: 1164 Blocpdb> 226 atoms in block 7 Block first atom: 1395 Blocpdb> 100 atoms in block 8 Block first atom: 1621 Blocpdb> 236 atoms in block 9 Block first atom: 1721 Blocpdb> 231 atoms in block 10 Block first atom: 1957 Blocpdb> 242 atoms in block 11 Block first atom: 2188 Blocpdb> 219 atoms in block 12 Block first atom: 2430 Blocpdb> 230 atoms in block 13 Block first atom: 2649 Blocpdb> 213 atoms in block 14 Block first atom: 2879 Blocpdb> 170 atoms in block 15 Block first atom: 3092 Blocpdb> 234 atoms in block 16 Block first atom: 3262 Blocpdb> 238 atoms in block 17 Block first atom: 3496 Blocpdb> 223 atoms in block 18 Block first atom: 3734 Blocpdb> 245 atoms in block 19 Block first atom: 3957 Blocpdb> 223 atoms in block 20 Block first atom: 4202 Blocpdb> 231 atoms in block 21 Block first atom: 4425 Blocpdb> 226 atoms in block 22 Block first atom: 4656 Blocpdb> 100 atoms in block 23 Block first atom: 4882 Blocpdb> 236 atoms in block 24 Block first atom: 4982 Blocpdb> 231 atoms in block 25 Block first atom: 5218 Blocpdb> 242 atoms in block 26 Block first atom: 5449 Blocpdb> 219 atoms in block 27 Block first atom: 5691 Blocpdb> 230 atoms in block 28 Block first atom: 5910 Blocpdb> 213 atoms in block 29 Block first atom: 6140 Blocpdb> 170 atoms in block 30 Block first atom: 6353 Blocpdb> 234 atoms in block 31 Block first atom: 6523 Blocpdb> 238 atoms in block 32 Block first atom: 6757 Blocpdb> 223 atoms in block 33 Block first atom: 6995 Blocpdb> 245 atoms in block 34 Block first atom: 7218 Blocpdb> 223 atoms in block 35 Block first atom: 7463 Blocpdb> 231 atoms in block 36 Block first atom: 7686 Blocpdb> 226 atoms in block 37 Block first atom: 7917 Blocpdb> 100 atoms in block 38 Block first atom: 8143 Blocpdb> 236 atoms in block 39 Block first atom: 8243 Blocpdb> 231 atoms in block 40 Block first atom: 8479 Blocpdb> 242 atoms in block 41 Block first atom: 8710 Blocpdb> 219 atoms in block 42 Block first atom: 8952 Blocpdb> 230 atoms in block 43 Block first atom: 9171 Blocpdb> 213 atoms in block 44 Block first atom: 9401 Blocpdb> 170 atoms in block 45 Block first atom: 9614 Blocpdb> 234 atoms in block 46 Block first atom: 9784 Blocpdb> 238 atoms in block 47 Block first atom: 10018 Blocpdb> 223 atoms in block 48 Block first atom: 10256 Blocpdb> 245 atoms in block 49 Block first atom: 10479 Blocpdb> 223 atoms in block 50 Block first atom: 10724 Blocpdb> 231 atoms in block 51 Block first atom: 10947 Blocpdb> 226 atoms in block 52 Block first atom: 11178 Blocpdb> 100 atoms in block 53 Block first atom: 11404 Blocpdb> 236 atoms in block 54 Block first atom: 11504 Blocpdb> 231 atoms in block 55 Block first atom: 11740 Blocpdb> 242 atoms in block 56 Block first atom: 11971 Blocpdb> 219 atoms in block 57 Block first atom: 12213 Blocpdb> 230 atoms in block 58 Block first atom: 12432 Blocpdb> 213 atoms in block 59 Block first atom: 12662 Blocpdb> 170 atoms in block 60 Block first atom: 12875 Blocpdb> 234 atoms in block 61 Block first atom: 13045 Blocpdb> 238 atoms in block 62 Block first atom: 13279 Blocpdb> 223 atoms in block 63 Block first atom: 13517 Blocpdb> 245 atoms in block 64 Block first atom: 13740 Blocpdb> 223 atoms in block 65 Block first atom: 13985 Blocpdb> 231 atoms in block 66 Block first atom: 14208 Blocpdb> 226 atoms in block 67 Block first atom: 14439 Blocpdb> 100 atoms in block 68 Block first atom: 14665 Blocpdb> 236 atoms in block 69 Block first atom: 14765 Blocpdb> 231 atoms in block 70 Block first atom: 15001 Blocpdb> 242 atoms in block 71 Block first atom: 15232 Blocpdb> 219 atoms in block 72 Block first atom: 15474 Blocpdb> 230 atoms in block 73 Block first atom: 15693 Blocpdb> 213 atoms in block 74 Block first atom: 15923 Blocpdb> 170 atoms in block 75 Block first atom: 16136 Blocpdb> 234 atoms in block 76 Block first atom: 16306 Blocpdb> 238 atoms in block 77 Block first atom: 16540 Blocpdb> 223 atoms in block 78 Block first atom: 16778 Blocpdb> 245 atoms in block 79 Block first atom: 17001 Blocpdb> 223 atoms in block 80 Block first atom: 17246 Blocpdb> 231 atoms in block 81 Block first atom: 17469 Blocpdb> 226 atoms in block 82 Block first atom: 17700 Blocpdb> 100 atoms in block 83 Block first atom: 17926 Blocpdb> 236 atoms in block 84 Block first atom: 18026 Blocpdb> 231 atoms in block 85 Block first atom: 18262 Blocpdb> 242 atoms in block 86 Block first atom: 18493 Blocpdb> 219 atoms in block 87 Block first atom: 18735 Blocpdb> 230 atoms in block 88 Block first atom: 18954 Blocpdb> 213 atoms in block 89 Block first atom: 19184 Blocpdb> 170 atoms in block 90 Block first atom: 19397 Blocpdb> 234 atoms in block 91 Block first atom: 19567 Blocpdb> 238 atoms in block 92 Block first atom: 19801 Blocpdb> 223 atoms in block 93 Block first atom: 20039 Blocpdb> 245 atoms in block 94 Block first atom: 20262 Blocpdb> 223 atoms in block 95 Block first atom: 20507 Blocpdb> 231 atoms in block 96 Block first atom: 20730 Blocpdb> 226 atoms in block 97 Block first atom: 20961 Blocpdb> 100 atoms in block 98 Block first atom: 21187 Blocpdb> 236 atoms in block 99 Block first atom: 21287 Blocpdb> 231 atoms in block 100 Block first atom: 21523 Blocpdb> 242 atoms in block 101 Block first atom: 21754 Blocpdb> 219 atoms in block 102 Block first atom: 21996 Blocpdb> 230 atoms in block 103 Block first atom: 22215 Blocpdb> 213 atoms in block 104 Block first atom: 22445 Blocpdb> 170 atoms in block 105 Block first atom: 22658 Blocpdb> 234 atoms in block 106 Block first atom: 22828 Blocpdb> 238 atoms in block 107 Block first atom: 23062 Blocpdb> 223 atoms in block 108 Block first atom: 23300 Blocpdb> 245 atoms in block 109 Block first atom: 23523 Blocpdb> 223 atoms in block 110 Block first atom: 23768 Blocpdb> 231 atoms in block 111 Block first atom: 23991 Blocpdb> 226 atoms in block 112 Block first atom: 24222 Blocpdb> 100 atoms in block 113 Block first atom: 24448 Blocpdb> 236 atoms in block 114 Block first atom: 24548 Blocpdb> 231 atoms in block 115 Block first atom: 24784 Blocpdb> 242 atoms in block 116 Block first atom: 25015 Blocpdb> 219 atoms in block 117 Block first atom: 25257 Blocpdb> 230 atoms in block 118 Block first atom: 25476 Blocpdb> 213 atoms in block 119 Block first atom: 25706 Blocpdb> 170 atoms in block 120 Block first atom: 25919 Blocpdb> 234 atoms in block 121 Block first atom: 26089 Blocpdb> 238 atoms in block 122 Block first atom: 26323 Blocpdb> 223 atoms in block 123 Block first atom: 26561 Blocpdb> 245 atoms in block 124 Block first atom: 26784 Blocpdb> 223 atoms in block 125 Block first atom: 27029 Blocpdb> 231 atoms in block 126 Block first atom: 27252 Blocpdb> 226 atoms in block 127 Block first atom: 27483 Blocpdb> 100 atoms in block 128 Block first atom: 27709 Blocpdb> 236 atoms in block 129 Block first atom: 27809 Blocpdb> 231 atoms in block 130 Block first atom: 28045 Blocpdb> 242 atoms in block 131 Block first atom: 28276 Blocpdb> 219 atoms in block 132 Block first atom: 28518 Blocpdb> 230 atoms in block 133 Block first atom: 28737 Blocpdb> 213 atoms in block 134 Block first atom: 28967 Blocpdb> 170 atoms in block 135 Block first atom: 29180 Blocpdb> 234 atoms in block 136 Block first atom: 29350 Blocpdb> 238 atoms in block 137 Block first atom: 29584 Blocpdb> 223 atoms in block 138 Block first atom: 29822 Blocpdb> 245 atoms in block 139 Block first atom: 30045 Blocpdb> 223 atoms in block 140 Block first atom: 30290 Blocpdb> 231 atoms in block 141 Block first atom: 30513 Blocpdb> 226 atoms in block 142 Block first atom: 30744 Blocpdb> 100 atoms in block 143 Block first atom: 30970 Blocpdb> 236 atoms in block 144 Block first atom: 31070 Blocpdb> 231 atoms in block 145 Block first atom: 31306 Blocpdb> 242 atoms in block 146 Block first atom: 31537 Blocpdb> 219 atoms in block 147 Block first atom: 31779 Blocpdb> 230 atoms in block 148 Block first atom: 31998 Blocpdb> 213 atoms in block 149 Block first atom: 32228 Blocpdb> 170 atoms in block 150 Block first atom: 32441 Blocpdb> 234 atoms in block 151 Block first atom: 32611 Blocpdb> 238 atoms in block 152 Block first atom: 32845 Blocpdb> 223 atoms in block 153 Block first atom: 33083 Blocpdb> 245 atoms in block 154 Block first atom: 33306 Blocpdb> 223 atoms in block 155 Block first atom: 33551 Blocpdb> 231 atoms in block 156 Block first atom: 33774 Blocpdb> 226 atoms in block 157 Block first atom: 34005 Blocpdb> 100 atoms in block 158 Block first atom: 34231 Blocpdb> 236 atoms in block 159 Block first atom: 34331 Blocpdb> 231 atoms in block 160 Block first atom: 34567 Blocpdb> 242 atoms in block 161 Block first atom: 34798 Blocpdb> 219 atoms in block 162 Block first atom: 35040 Blocpdb> 230 atoms in block 163 Block first atom: 35259 Blocpdb> 213 atoms in block 164 Block first atom: 35489 Blocpdb> 170 atoms in block 165 Block first atom: 35702 Blocpdb> 234 atoms in block 166 Block first atom: 35872 Blocpdb> 238 atoms in block 167 Block first atom: 36106 Blocpdb> 223 atoms in block 168 Block first atom: 36344 Blocpdb> 245 atoms in block 169 Block first atom: 36567 Blocpdb> 223 atoms in block 170 Block first atom: 36812 Blocpdb> 231 atoms in block 171 Block first atom: 37035 Blocpdb> 226 atoms in block 172 Block first atom: 37266 Blocpdb> 100 atoms in block 173 Block first atom: 37492 Blocpdb> 236 atoms in block 174 Block first atom: 37592 Blocpdb> 231 atoms in block 175 Block first atom: 37828 Blocpdb> 242 atoms in block 176 Block first atom: 38059 Blocpdb> 219 atoms in block 177 Block first atom: 38301 Blocpdb> 230 atoms in block 178 Block first atom: 38520 Blocpdb> 213 atoms in block 179 Block first atom: 38750 Blocpdb> 170 atoms in block 180 Block first atom: 38963 Blocpdb> 234 atoms in block 181 Block first atom: 39133 Blocpdb> 238 atoms in block 182 Block first atom: 39367 Blocpdb> 223 atoms in block 183 Block first atom: 39605 Blocpdb> 245 atoms in block 184 Block first atom: 39828 Blocpdb> 223 atoms in block 185 Block first atom: 40073 Blocpdb> 231 atoms in block 186 Block first atom: 40296 Blocpdb> 226 atoms in block 187 Block first atom: 40527 Blocpdb> 100 atoms in block 188 Block first atom: 40753 Blocpdb> 236 atoms in block 189 Block first atom: 40853 Blocpdb> 231 atoms in block 190 Block first atom: 41089 Blocpdb> 242 atoms in block 191 Block first atom: 41320 Blocpdb> 219 atoms in block 192 Block first atom: 41562 Blocpdb> 230 atoms in block 193 Block first atom: 41781 Blocpdb> 213 atoms in block 194 Block first atom: 42011 Blocpdb> 170 atoms in block 195 Block first atom: 42224 Blocpdb> 234 atoms in block 196 Block first atom: 42394 Blocpdb> 238 atoms in block 197 Block first atom: 42628 Blocpdb> 223 atoms in block 198 Block first atom: 42866 Blocpdb> 245 atoms in block 199 Block first atom: 43089 Blocpdb> 223 atoms in block 200 Block first atom: 43334 Blocpdb> 231 atoms in block 201 Block first atom: 43557 Blocpdb> 226 atoms in block 202 Block first atom: 43788 Blocpdb> 100 atoms in block 203 Block first atom: 44014 Blocpdb> 236 atoms in block 204 Block first atom: 44114 Blocpdb> 231 atoms in block 205 Block first atom: 44350 Blocpdb> 242 atoms in block 206 Block first atom: 44581 Blocpdb> 219 atoms in block 207 Block first atom: 44823 Blocpdb> 230 atoms in block 208 Block first atom: 45042 Blocpdb> 213 atoms in block 209 Block first atom: 45272 Blocpdb> 170 atoms in block 210 Block first atom: 45484 Blocpdb> 210 blocks. Blocpdb> At most, 245 atoms in each of them. Blocpdb> At least, 100 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: 101207296 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 0m0.234s user 0m0.200s sys 0m0.000s




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It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.