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***  Solution structure of the Trypanosoma cruzi cysteine protease inhibitor chagasin  ***

LOGs for ID: 21032600323945229

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 = 21032600323945229.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 21032600323945229.atom to be opened. Openam> File opened: 21032600323945229.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 = 1620 First residue number = 3 Last residue number = 110 Number of atoms found = 24660 Mean number per residue = 15.2 Pdbmat> Coordinate statistics: = 0.197922 +/- 6.406558 From: -21.358000 To: 20.007000 = 0.174338 +/- 10.551790 From: -22.687000 To: 24.293000 = -0.818515 +/- 5.817729 From: -15.212000 To: 14.246000 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 44.5349 % Filled. Pdbmat> 262343199 non-zero elements. Pdbmat> 29137995 atom-atom interactions. Pdbmat> Number per atom= 2363.18 +/- 809.33 Maximum number = 4192 Minimum number = 164 Pdbmat> Matrix trace = 5.827599E+08 Pdbmat> Larger element = 14685.5 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 1620 non-zero elements, NRBL set to 9 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 = 21032600323945229.atom Eigenvector OUTPut file = matrix.eigenrtb Nb of VECTors required = 106 EigeNVALues chosen = LOWE Type of SUBStructuring = NONE Nb of residues per BLOck = 9 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 21032600323945229.atom to be opened. Openam> file on opening on unit 11: 21032600323945229.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 24660 atoms picked in pdb file. Blocpdb> All masses set to unity. Blocpdb> Coordinate file is rewritten. Blocpdb> Substructuring: Blocpdb> 9 residue(s) per block. Blocpdb> 1620 residues. Blocpdb> 141 atoms in block 1 Block first atom: 1 Blocpdb> 121 atoms in block 2 Block first atom: 142 Blocpdb> 144 atoms in block 3 Block first atom: 263 Blocpdb> 144 atoms in block 4 Block first atom: 407 Blocpdb> 119 atoms in block 5 Block first atom: 551 Blocpdb> 144 atoms in block 6 Block first atom: 670 Blocpdb> 152 atoms in block 7 Block first atom: 814 Blocpdb> 116 atoms in block 8 Block first atom: 966 Blocpdb> 127 atoms in block 9 Block first atom: 1082 Blocpdb> 149 atoms in block 10 Block first atom: 1209 Blocpdb> 126 atoms in block 11 Block first atom: 1358 Blocpdb> 161 atoms in block 12 Block first atom: 1484 Blocpdb> 141 atoms in block 13 Block first atom: 1645 Blocpdb> 121 atoms in block 14 Block first atom: 1786 Blocpdb> 144 atoms in block 15 Block first atom: 1907 Blocpdb> 144 atoms in block 16 Block first atom: 2051 Blocpdb> 119 atoms in block 17 Block first atom: 2195 Blocpdb> 144 atoms in block 18 Block first atom: 2314 Blocpdb> 152 atoms in block 19 Block first atom: 2458 Blocpdb> 116 atoms in block 20 Block first atom: 2610 Blocpdb> 127 atoms in block 21 Block first atom: 2726 Blocpdb> 149 atoms in block 22 Block first atom: 2853 Blocpdb> 126 atoms in block 23 Block first atom: 3002 Blocpdb> 161 atoms in block 24 Block first atom: 3128 Blocpdb> 141 atoms in block 25 Block first atom: 3289 Blocpdb> 121 atoms in block 26 Block first atom: 3430 Blocpdb> 144 atoms in block 27 Block first atom: 3551 Blocpdb> 144 atoms in block 28 Block first atom: 3695 Blocpdb> 119 atoms in block 29 Block first atom: 3839 Blocpdb> 144 atoms in block 30 Block first atom: 3958 Blocpdb> 152 atoms in block 31 Block first atom: 4102 Blocpdb> 116 atoms in block 32 Block first atom: 4254 Blocpdb> 127 atoms in block 33 Block first atom: 4370 Blocpdb> 149 atoms in block 34 Block first atom: 4497 Blocpdb> 126 atoms in block 35 Block first atom: 4646 Blocpdb> 161 atoms in block 36 Block first atom: 4772 Blocpdb> 141 atoms in block 37 Block first atom: 4933 Blocpdb> 121 atoms in block 38 Block first atom: 5074 Blocpdb> 144 atoms in block 39 Block first atom: 5195 Blocpdb> 144 atoms in block 40 Block first atom: 5339 Blocpdb> 119 atoms in block 41 Block first atom: 5483 Blocpdb> 144 atoms in block 42 Block first atom: 5602 Blocpdb> 152 atoms in block 43 Block first atom: 5746 Blocpdb> 116 atoms in block 44 Block first atom: 5898 Blocpdb> 127 atoms in block 45 Block first atom: 6014 Blocpdb> 149 atoms in block 46 Block first atom: 6141 Blocpdb> 126 atoms in block 47 Block first atom: 6290 Blocpdb> 161 atoms in block 48 Block first atom: 6416 Blocpdb> 141 atoms in block 49 Block first atom: 6577 Blocpdb> 121 atoms in block 50 Block first atom: 6718 Blocpdb> 144 atoms in block 51 Block first atom: 6839 Blocpdb> 144 atoms in block 52 Block first atom: 6983 Blocpdb> 119 atoms in block 53 Block first atom: 7127 Blocpdb> 144 atoms in block 54 Block first atom: 7246 Blocpdb> 152 atoms in block 55 Block first atom: 7390 Blocpdb> 116 atoms in block 56 Block first atom: 7542 Blocpdb> 127 atoms in block 57 Block first atom: 7658 Blocpdb> 149 atoms in block 58 Block first atom: 7785 Blocpdb> 126 atoms in block 59 Block first atom: 7934 Blocpdb> 161 atoms in block 60 Block first atom: 8060 Blocpdb> 141 atoms in block 61 Block first atom: 8221 Blocpdb> 121 atoms in block 62 Block first atom: 8362 Blocpdb> 144 atoms in block 63 Block first atom: 8483 Blocpdb> 144 atoms in block 64 Block first atom: 8627 Blocpdb> 119 atoms in block 65 Block first atom: 8771 Blocpdb> 144 atoms in block 66 Block first atom: 8890 Blocpdb> 152 atoms in block 67 Block first atom: 9034 Blocpdb> 116 atoms in block 68 Block first atom: 9186 Blocpdb> 127 atoms in block 69 Block first atom: 9302 Blocpdb> 149 atoms in block 70 Block first atom: 9429 Blocpdb> 126 atoms in block 71 Block first atom: 9578 Blocpdb> 161 atoms in block 72 Block first atom: 9704 Blocpdb> 141 atoms in block 73 Block first atom: 9865 Blocpdb> 121 atoms in block 74 Block first atom: 10006 Blocpdb> 144 atoms in block 75 Block first atom: 10127 Blocpdb> 144 atoms in block 76 Block first atom: 10271 Blocpdb> 119 atoms in block 77 Block first atom: 10415 Blocpdb> 144 atoms in block 78 Block first atom: 10534 Blocpdb> 152 atoms in block 79 Block first atom: 10678 Blocpdb> 116 atoms in block 80 Block first atom: 10830 Blocpdb> 127 atoms in block 81 Block first atom: 10946 Blocpdb> 149 atoms in block 82 Block first atom: 11073 Blocpdb> 126 atoms in block 83 Block first atom: 11222 Blocpdb> 161 atoms in block 84 Block first atom: 11348 Blocpdb> 141 atoms in block 85 Block first atom: 11509 Blocpdb> 121 atoms in block 86 Block first atom: 11650 Blocpdb> 144 atoms in block 87 Block first atom: 11771 Blocpdb> 144 atoms in block 88 Block first atom: 11915 Blocpdb> 119 atoms in block 89 Block first atom: 12059 Blocpdb> 144 atoms in block 90 Block first atom: 12178 Blocpdb> 152 atoms in block 91 Block first atom: 12322 Blocpdb> 116 atoms in block 92 Block first atom: 12474 Blocpdb> 127 atoms in block 93 Block first atom: 12590 Blocpdb> 149 atoms in block 94 Block first atom: 12717 Blocpdb> 126 atoms in block 95 Block first atom: 12866 Blocpdb> 161 atoms in block 96 Block first atom: 12992 Blocpdb> 141 atoms in block 97 Block first atom: 13153 Blocpdb> 121 atoms in block 98 Block first atom: 13294 Blocpdb> 144 atoms in block 99 Block first atom: 13415 Blocpdb> 144 atoms in block 100 Block first atom: 13559 Blocpdb> 119 atoms in block 101 Block first atom: 13703 Blocpdb> 144 atoms in block 102 Block first atom: 13822 Blocpdb> 152 atoms in block 103 Block first atom: 13966 Blocpdb> 116 atoms in block 104 Block first atom: 14118 Blocpdb> 127 atoms in block 105 Block first atom: 14234 Blocpdb> 149 atoms in block 106 Block first atom: 14361 Blocpdb> 126 atoms in block 107 Block first atom: 14510 Blocpdb> 161 atoms in block 108 Block first atom: 14636 Blocpdb> 141 atoms in block 109 Block first atom: 14797 Blocpdb> 121 atoms in block 110 Block first atom: 14938 Blocpdb> 144 atoms in block 111 Block first atom: 15059 Blocpdb> 144 atoms in block 112 Block first atom: 15203 Blocpdb> 119 atoms in block 113 Block first atom: 15347 Blocpdb> 144 atoms in block 114 Block first atom: 15466 Blocpdb> 152 atoms in block 115 Block first atom: 15610 Blocpdb> 116 atoms in block 116 Block first atom: 15762 Blocpdb> 127 atoms in block 117 Block first atom: 15878 Blocpdb> 149 atoms in block 118 Block first atom: 16005 Blocpdb> 126 atoms in block 119 Block first atom: 16154 Blocpdb> 161 atoms in block 120 Block first atom: 16280 Blocpdb> 141 atoms in block 121 Block first atom: 16441 Blocpdb> 121 atoms in block 122 Block first atom: 16582 Blocpdb> 144 atoms in block 123 Block first atom: 16703 Blocpdb> 144 atoms in block 124 Block first atom: 16847 Blocpdb> 119 atoms in block 125 Block first atom: 16991 Blocpdb> 144 atoms in block 126 Block first atom: 17110 Blocpdb> 152 atoms in block 127 Block first atom: 17254 Blocpdb> 116 atoms in block 128 Block first atom: 17406 Blocpdb> 127 atoms in block 129 Block first atom: 17522 Blocpdb> 149 atoms in block 130 Block first atom: 17649 Blocpdb> 126 atoms in block 131 Block first atom: 17798 Blocpdb> 161 atoms in block 132 Block first atom: 17924 Blocpdb> 141 atoms in block 133 Block first atom: 18085 Blocpdb> 121 atoms in block 134 Block first atom: 18226 Blocpdb> 144 atoms in block 135 Block first atom: 18347 Blocpdb> 144 atoms in block 136 Block first atom: 18491 Blocpdb> 119 atoms in block 137 Block first atom: 18635 Blocpdb> 144 atoms in block 138 Block first atom: 18754 Blocpdb> 152 atoms in block 139 Block first atom: 18898 Blocpdb> 116 atoms in block 140 Block first atom: 19050 Blocpdb> 127 atoms in block 141 Block first atom: 19166 Blocpdb> 149 atoms in block 142 Block first atom: 19293 Blocpdb> 126 atoms in block 143 Block first atom: 19442 Blocpdb> 161 atoms in block 144 Block first atom: 19568 Blocpdb> 141 atoms in block 145 Block first atom: 19729 Blocpdb> 121 atoms in block 146 Block first atom: 19870 Blocpdb> 144 atoms in block 147 Block first atom: 19991 Blocpdb> 144 atoms in block 148 Block first atom: 20135 Blocpdb> 119 atoms in block 149 Block first atom: 20279 Blocpdb> 144 atoms in block 150 Block first atom: 20398 Blocpdb> 152 atoms in block 151 Block first atom: 20542 Blocpdb> 116 atoms in block 152 Block first atom: 20694 Blocpdb> 127 atoms in block 153 Block first atom: 20810 Blocpdb> 149 atoms in block 154 Block first atom: 20937 Blocpdb> 126 atoms in block 155 Block first atom: 21086 Blocpdb> 161 atoms in block 156 Block first atom: 21212 Blocpdb> 141 atoms in block 157 Block first atom: 21373 Blocpdb> 121 atoms in block 158 Block first atom: 21514 Blocpdb> 144 atoms in block 159 Block first atom: 21635 Blocpdb> 144 atoms in block 160 Block first atom: 21779 Blocpdb> 119 atoms in block 161 Block first atom: 21923 Blocpdb> 144 atoms in block 162 Block first atom: 22042 Blocpdb> 152 atoms in block 163 Block first atom: 22186 Blocpdb> 116 atoms in block 164 Block first atom: 22338 Blocpdb> 127 atoms in block 165 Block first atom: 22454 Blocpdb> 149 atoms in block 166 Block first atom: 22581 Blocpdb> 126 atoms in block 167 Block first atom: 22730 Blocpdb> 161 atoms in block 168 Block first atom: 22856 Blocpdb> 141 atoms in block 169 Block first atom: 23017 Blocpdb> 121 atoms in block 170 Block first atom: 23158 Blocpdb> 144 atoms in block 171 Block first atom: 23279 Blocpdb> 144 atoms in block 172 Block first atom: 23423 Blocpdb> 119 atoms in block 173 Block first atom: 23567 Blocpdb> 144 atoms in block 174 Block first atom: 23686 Blocpdb> 152 atoms in block 175 Block first atom: 23830 Blocpdb> 116 atoms in block 176 Block first atom: 23982 Blocpdb> 127 atoms in block 177 Block first atom: 24098 Blocpdb> 149 atoms in block 178 Block first atom: 24225 Blocpdb> 126 atoms in block 179 Block first atom: 24374 Blocpdb> 161 atoms in block 180 Block first atom: 24499 Blocpdb> 180 blocks. Blocpdb> At most, 161 atoms in each of them. Blocpdb> At least, 116 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: 35965630 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 0m0.158s user 0m0.148s sys 0m0.008s




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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.