xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx X X X E C M X X X X X X effective (potential derived) charges X X for macromolecules X X in solvent X X X X --------------------------------------------- X X EMBL, Heidelberg X X --------------------------------------------- X X Version 1.00 X X Last rev: Mon Mar 4 15:43:24 MET 1996 X xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx pdb coordinates to be read from: 1brsA.pdb test charges will be read from: 1brsA.tchaS potential grid will be read from: 1brsA.grd 0 exclusion probe radius and inclusion layer: 4.000 3.000 ionic strength in mM and debye-h parameter: 150.000 0.127 dielectric constant: 78.000 matrix will be written to file: matrix charges will be written to file: 1brsA.echaS 47 sites read from: 1brsA.tchaS net charge: 2.000 Grid file reading now... wait... grid dimensions: 110.110.110 spacing: 1.000 grid origin: -35.137 -11.649 -43.453 Constructing fitting region... No of atoms used for excl grid : 1073 No of points assigned value 1 : 37854 No of atoms used for prot 1 excl+skin grid: 1073 No of points assigned value 1 : 22657 A cross section of excl. grid of pr. #1, xOy plane xxxxxxx xxxxxxxxxxxxxx xxxxxxxxxxxxxxxxx xxxxxxxxxxxx xxxxx xxxxxxxxxxx xxxx xxxxxxxxxx xxx xxxxxxx xx xxxx xxxxx xxx xxxx xxxx xxxx xxxxx xxx xxxx xxxx xxx xxxx xxxx xxx xxx xxx xxx xxxx xxxxxxxx xxx xxxxxxxxx xxx xxxxxxxxxxxx xxxx xxxxxxxxxxxx xxx xxx xxxxx xxxx xxxxx xxx xxxx xxx xxx xxx xxxx xxx xxxx xxx xxxx xxx xxx xxx xxxx xxx xxxx xxxx xxx xxx xxxx xxx xxxxx xxx xxxxxx xxx xxxxx xxx xxxxx xxx xxxx xxxx xxx xxxx x xxxx xxxxx x xxxx xxxxxx xxx xxxx xxxxxxx xxxx xxxx xxxxxxx xxxxxx xxxx xxxxxxx xxxxxxxxx xxxxx xxxxxxxxxxxxxxxxxxxxxxxxx xxxxx xxxxxxxxxxx xxxxxxxxxxxxxxxxxxx xxxxxxx xxxxxxxxxxxxxx xx xxxxxx rearrangement routine, grid origin: -35.137 -11.649 -43.453 rearrangement routine, grid minmax: -0.667E+00 0.113E+01 grid dimensions: 110.110.110 spacing: 1.000 grid origin: -35.137 -11.649 -43.453 No of points for interpolation: 22657 Norm of grid on skin is 1078.921 Coulomb-Debye potentials tabulating now... wait... Norm of coulomb grid # 1 is 309612.4 Norm of coulomb grid # 2 is 257309.0 Norm of coulomb grid # 3 is 323166.3 Norm of coulomb grid # 4 is 226784.2 Norm of coulomb grid # 5 is 313463.4 Norm of coulomb grid # 6 is 332048.0 Norm of coulomb grid # 7 is 251448.0 Norm of coulomb grid # 8 is 355989.7 Norm of coulomb grid # 9 is 145549.8 Norm of coulomb grid # 10 is 189708.4 Norm of coulomb grid # 11 is 302889.9 Norm of coulomb grid # 12 is 314406.3 Norm of coulomb grid # 13 is 315649.4 Norm of coulomb grid # 14 is 269955.9 Norm of coulomb grid # 15 is 231653.8 Norm of coulomb grid # 16 is 147922.7 Norm of coulomb grid # 17 is 84364.33 Norm of coulomb grid # 18 is 377909.6 Norm of coulomb grid # 19 is 317863.6 Norm of coulomb grid # 20 is 359346.0 Norm of coulomb grid # 21 is 370671.8 Norm of coulomb grid # 22 is 193477.5 Norm of coulomb grid # 23 is 404115.2 Norm of coulomb grid # 24 is 152010.9 Norm of coulomb grid # 25 is 181344.0 Norm of coulomb grid # 26 is 189345.2 Norm of coulomb grid # 27 is 283320.7 Norm of coulomb grid # 28 is 45496.87 Norm of coulomb grid # 29 is 63982.69 Norm of coulomb grid # 30 is 37919.11 Norm of coulomb grid # 31 is 44003.87 Norm of coulomb grid # 32 is 116648.8 Norm of coulomb grid # 33 is 68864.08 Norm of coulomb grid # 34 is 162547.4 Norm of coulomb grid # 35 is 175887.5 Norm of coulomb grid # 36 is 61810.09 Norm of coulomb grid # 37 is 86850.96 Norm of coulomb grid # 38 is 127413.6 Norm of coulomb grid # 39 is 201847.7 Norm of coulomb grid # 40 is 233579.9 Norm of coulomb grid # 41 is 142404.0 Norm of coulomb grid # 42 is 239629.4 Norm of coulomb grid # 43 is 219560.2 Norm of coulomb grid # 44 is 143529.2 Norm of coulomb grid # 45 is 189201.7 Norm of coulomb grid # 46 is 196117.1 Norm of coulomb grid # 47 is 248556.8 Constructing overlap matrix... wait... Rows done: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Solving linear equation Aq=b... Estimated relative error::: 3.6393225E-02 47 sites written to: 1brsA.echaS net charge: -0.075 ## of sites: 47 diel const: 78.000 # N charge error charge sqrt of net # N RMSD RM1D error charge 1 3.756 0.03677 -16.9694 0.19174 0.232 2 3.499 0.03684 -10.7852 0.19193 -0.201 3 2.197 0.03750 -5.7511 0.19364 0.947 4 2.166 0.03752 -6.1606 0.19371 0.938 5 1.918 0.03840 5.1343 0.19595 1.480 6 1.864 0.03863 -6.1799 0.19655 1.376 7 1.458 0.04109 -4.1368 0.20270 1.424 8 1.447 0.04117 -4.2931 0.20290 1.278 9 1.237 0.04269 3.1130 0.20662 2.058 10 1.224 0.04278 -3.1935 0.20684 2.248 11 0.954 0.04647 2.9571 0.21557 2.566 12 0.917 0.04693 2.8227 0.21664 2.662 13 0.908 0.04706 2.7738 0.21693 2.775 14 0.773 0.04974 -1.9761 0.22303 3.255 15 0.726 0.05071 -2.0246 0.22520 3.045 16 0.695 0.05145 -1.9646 0.22683 3.239 17 0.694 0.05148 -1.9734 0.22689 3.277 18 0.649 0.05283 -1.9426 0.22984 3.264 19 0.645 0.05295 -1.9705 0.23011 3.294 20 0.617 0.05429 -1.8859 0.23301 3.426 21 0.587 0.05583 -1.8385 0.23629 3.456 22 0.587 0.05583 -1.8397 0.23629 3.457 23 0.581 0.05637 -1.8234 0.23743 3.541 24 0.473 0.06602 0.9985 0.25694 3.443 25 0.472 0.06622 0.9679 0.25732 3.467 26 0.451 0.06937 1.0106 0.26338 3.626 27 0.424 0.07470 -0.8588 0.27332 3.720 28 0.399 0.07950 0.7685 0.28196 3.621 29 0.384 0.08259 0.8122 0.28739 3.603 30 0.384 0.08259 0.8109 0.28739 3.602 31 0.358 0.08988 0.7784 0.29980 3.701 32 0.357 0.09026 0.7278 0.30044 3.710 33 0.271 0.12680 0.7788 0.35609 3.437 34 0.268 0.12816 0.7063 0.35800 3.472 35 0.191 0.16301 0.4613 0.40375 3.617 36 0.191 0.16301 0.4617 0.40375 3.616 37 0.186 0.16557 0.5284 0.40690 3.504 38 0.186 0.16562 0.5268 0.40697 3.506 39 0.181 0.16939 0.5507 0.41157 3.523 40 0.103 0.22464 0.2681 0.47396 3.374 41 0.101 0.22572 0.2896 0.47510 3.332 42 0.079 0.24327 0.2086 0.49323 3.421 43 0.079 0.24332 0.2050 0.49328 3.444 44 0.079 0.24333 0.2056 0.49328 3.445 45 0.058 0.26902 0.1316 0.51867 3.492 46 0.028 0.29625 0.0385 0.54429 3.278 47 0.000 0.31038 0.0000 0.55711 2.000 This program needs in the level of regularization (number). enter it here: 1brsA.echaS_R ## of sites: 47 diel const: 78.000 # 20 0.6167 0.054293 3.426 47 sites written to: 1brsA.echaS_R net charge: 3.426 OLD FORMAT: 47 sites written to: 1brsA.echaS_E net charge: 3.426