| FILE | DESCRIPTION |
| doal | The script which does all fitting steps given the pdb file and the electrostatic potential. |
| 1brsA.pdb1 | pdb file of the protein - as of chain A from 1brs.brk |
| 1brsA.pdb2 | pdb file of the protein - after QUANTA minimization |
| 1brsA.pdb | pdb file of the protein - ready to be used by UHBD |
| uhbd.input | Input file for running UHBD to get electrostatic potential |
| uhbd.qtable | Charge definition file for UHBD |
| uhbd.output | Output from UHBD |
| 1brsA.grd | Electrostatic potential grid file - not placed here since it is large - obtained by executing uhbd < uhbd.input > uhbd.output, where uhbd is UHBD executable. |
| 1brsA.tchaS | Standard charge sites with assigned test charge values |
| 1brsA.tchaL | Larger set of charge sites with assigned test charge values |
| 1brsA.echaS | Standard charge sites, the very first fit results |
| 1brsA.echaL | Larger set of charge sites, the very first fit results |
| 1brsA.echaS_E | Standard charge sites, regularized values of charges - effective charges |
| 1brsA.echaS_R | Above charges multiplied by 78 |
| 1brsA.echaL_E | Larger set of charge sites, regularized values of charges - effective charges |
| 1brsA.echaL_R | Above charges multiplied by 78 |
| inp_expandS | Data to input to program ecm_expand, standard charge sites set |
| inp_expandL | Data to input to program ecm_expand, larger charge sites set |
| matrixS | Temporary file keeping the results of fitting, multiple regularizations may be carried on having this file without need to re-fit |
| matrixL | The same as above, when enlarged number of charges to be used |
| expandS.log | Output log of charge generation steps at standard charge sites set |
| expandL.log | Output log of charge generation steps at large charge sites set |