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.tchaL 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.echaL 92 sites read from: 1brsA.tchaL 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 117002.4 Norm of coulomb grid # 3 is 153403.1 Norm of coulomb grid # 4 is 188445.8 Norm of coulomb grid # 5 is 257309.0 Norm of coulomb grid # 6 is 323166.3 Norm of coulomb grid # 7 is 226784.2 Norm of coulomb grid # 8 is 313463.4 Norm of coulomb grid # 9 is 185555.9 Norm of coulomb grid # 10 is 197952.4 Norm of coulomb grid # 11 is 221748.7 Norm of coulomb grid # 12 is 244437.2 Norm of coulomb grid # 13 is 383400.7 Norm of coulomb grid # 14 is 222332.7 Norm of coulomb grid # 15 is 332048.0 Norm of coulomb grid # 16 is 251448.0 Norm of coulomb grid # 17 is 355989.7 Norm of coulomb grid # 18 is 87517.09 Norm of coulomb grid # 19 is 94648.36 Norm of coulomb grid # 20 is 37909.12 Norm of coulomb grid # 21 is 161064.9 Norm of coulomb grid # 22 is 145549.8 Norm of coulomb grid # 23 is 312491.8 Norm of coulomb grid # 24 is 189708.4 Norm of coulomb grid # 25 is 302889.9 Norm of coulomb grid # 26 is 246685.1 Norm of coulomb grid # 27 is 295050.0 Norm of coulomb grid # 28 is 343151.8 Norm of coulomb grid # 29 is 314406.3 Norm of coulomb grid # 30 is 148116.1 Norm of coulomb grid # 31 is 120060.7 Norm of coulomb grid # 32 is 315649.4 Norm of coulomb grid # 33 is 269955.9 Norm of coulomb grid # 34 is 231653.8 Norm of coulomb grid # 35 is 50013.06 Norm of coulomb grid # 36 is 147922.7 Norm of coulomb grid # 37 is 84364.33 Norm of coulomb grid # 38 is 226001.9 Norm of coulomb grid # 39 is 113724.7 Norm of coulomb grid # 40 is 102955.0 Norm of coulomb grid # 41 is 377909.6 Norm of coulomb grid # 42 is 317863.6 Norm of coulomb grid # 43 is 359346.0 Norm of coulomb grid # 44 is 370671.8 Norm of coulomb grid # 45 is 193477.5 Norm of coulomb grid # 46 is 404115.2 Norm of coulomb grid # 47 is 454653.5 Norm of coulomb grid # 48 is 152010.9 Norm of coulomb grid # 49 is 181344.0 Norm of coulomb grid # 50 is 190480.6 Norm of coulomb grid # 51 is 189345.2 Norm of coulomb grid # 52 is 283320.7 Norm of coulomb grid # 53 is 45496.87 Norm of coulomb grid # 54 is 63982.69 Norm of coulomb grid # 55 is 37919.11 Norm of coulomb grid # 56 is 44003.87 Norm of coulomb grid # 57 is 186836.2 Norm of coulomb grid # 58 is 191623.9 Norm of coulomb grid # 59 is 83696.05 Norm of coulomb grid # 60 is 278699.5 Norm of coulomb grid # 61 is 298006.8 Norm of coulomb grid # 62 is 116648.8 Norm of coulomb grid # 63 is 68864.08 Norm of coulomb grid # 64 is 125159.2 Norm of coulomb grid # 65 is 92463.66 Norm of coulomb grid # 66 is 241193.3 Norm of coulomb grid # 67 is 162547.4 Norm of coulomb grid # 68 is 175887.5 Norm of coulomb grid # 69 is 61810.09 Norm of coulomb grid # 70 is 86850.96 Norm of coulomb grid # 71 is 61989.40 Norm of coulomb grid # 72 is 82529.45 Norm of coulomb grid # 73 is 169713.4 Norm of coulomb grid # 74 is 127413.6 Norm of coulomb grid # 75 is 201847.7 Norm of coulomb grid # 76 is 183706.8 Norm of coulomb grid # 77 is 233579.9 Norm of coulomb grid # 78 is 79906.06 Norm of coulomb grid # 79 is 239510.5 Norm of coulomb grid # 80 is 142404.0 Norm of coulomb grid # 81 is 239629.4 Norm of coulomb grid # 82 is 190816.7 Norm of coulomb grid # 83 is 68135.73 Norm of coulomb grid # 84 is 313316.9 Norm of coulomb grid # 85 is 323256.1 Norm of coulomb grid # 86 is 238043.5 Norm of coulomb grid # 87 is 242056.2 Norm of coulomb grid # 88 is 219560.2 Norm of coulomb grid # 89 is 143529.2 Norm of coulomb grid # 90 is 189201.7 Norm of coulomb grid # 91 is 196117.1 Norm of coulomb grid # 92 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 Solving linear equation Aq=b... Estimated relative error::: 8.7723136E-03 92 sites written to: 1brsA.echaL net charge: -2.619 ## of sites: 92 diel const: 78.000 # N charge error charge sqrt of net # N RMSD RM1D error charge 1 6.244 0.00921 -27.0544 0.09596 -2.011 2 6.195 0.00921 -27.6068 0.09597 -1.612 3 5.071 0.00925 -33.4902 0.09619 0.165 4 3.455 0.00957 14.7319 0.09785 2.401 5 3.449 0.00958 14.3955 0.09785 2.423 6 3.186 0.00968 13.7712 0.09838 3.539 7 3.183 0.00968 13.9542 0.09839 3.624 8 2.859 0.00988 13.1923 0.09940 2.400 9 2.537 0.01013 -9.4081 0.10063 2.745 10 2.112 0.01045 -9.7330 0.10220 3.329 11 2.108 0.01045 -9.6783 0.10222 3.468 12 1.939 0.01064 -9.6789 0.10315 3.523 13 1.932 0.01065 -9.6795 0.10319 3.307 14 1.925 0.01066 -9.5519 0.10324 3.510 15 1.743 0.01114 -7.7137 0.10555 3.770 16 1.741 0.01114 -7.7034 0.10556 3.784 17 1.478 0.01208 -5.9409 0.10992 2.235 18 1.473 0.01210 -6.2054 0.11001 2.276 19 1.171 0.01342 -4.9751 0.11584 2.097 20 0.946 0.01427 -3.5522 0.11945 2.920 21 0.928 0.01433 -3.8340 0.11972 3.027 22 0.928 0.01433 -3.8230 0.11972 3.003 23 0.837 0.01476 -2.7320 0.12150 2.435 24 0.835 0.01477 -2.8083 0.12155 2.495 25 0.834 0.01478 -2.8414 0.12156 2.474 26 0.760 0.01549 -2.8348 0.12447 2.135 27 0.731 0.01577 -2.9488 0.12556 1.948 28 0.720 0.01590 -2.5520 0.12609 1.998 29 0.670 0.01651 -2.0751 0.12849 1.966 30 0.668 0.01654 -1.9490 0.12860 1.923 31 0.627 0.01713 1.6977 0.13089 2.339 32 0.580 0.01794 -1.7556 0.13394 2.402 33 0.574 0.01805 -1.6630 0.13437 2.394 34 0.573 0.01807 -1.5991 0.13441 2.438 35 0.549 0.01853 -1.6041 0.13614 2.517 36 0.548 0.01856 -1.6004 0.13625 2.524 37 0.545 0.01865 -1.5895 0.13657 2.553 38 0.545 0.01865 -1.5906 0.13657 2.541 39 0.545 0.01865 -1.5943 0.13658 2.545 40 0.545 0.01866 -1.5952 0.13658 2.546 41 0.534 0.01918 -1.6432 0.13851 2.797 42 0.510 0.02040 -1.6605 0.14282 2.771 43 0.436 0.02395 -1.3172 0.15474 2.941 44 0.431 0.02423 -1.2705 0.15565 3.118 45 0.422 0.02464 -1.3327 0.15697 3.165 46 0.412 0.02519 -1.3764 0.15872 3.044 47 0.408 0.02544 -1.2783 0.15951 3.003 48 0.408 0.02547 -1.2908 0.15960 3.026 49 0.408 0.02548 -1.2814 0.15963 3.011 50 0.384 0.02769 -1.3105 0.16640 2.956 51 0.383 0.02777 -1.2075 0.16665 2.912 52 0.359 0.03021 -0.9722 0.17380 2.981 53 0.357 0.03043 -0.8551 0.17444 3.044 54 0.348 0.03151 -0.9064 0.17752 3.074 55 0.325 0.03454 -0.7827 0.18585 3.091 56 0.322 0.03489 -0.8073 0.18678 3.081 57 0.314 0.03624 0.8150 0.19036 3.125 58 0.313 0.03631 0.8222 0.19055 3.122 59 0.297 0.03909 0.8582 0.19771 3.203 60 0.296 0.03929 0.8576 0.19823 3.207 61 0.292 0.04014 0.8604 0.20035 3.203 62 0.292 0.04023 0.8820 0.20057 3.220 63 0.289 0.04103 1.0006 0.20255 3.170 64 0.268 0.04709 0.8421 0.21701 3.382 65 0.255 0.05069 0.6864 0.22515 3.522 66 0.246 0.05334 -0.6311 0.23095 3.564 67 0.245 0.05364 -0.6066 0.23159 3.559 68 0.230 0.05946 -0.6993 0.24385 3.442 69 0.223 0.06256 0.6602 0.25013 3.453 70 0.222 0.06278 0.6381 0.25057 3.445 71 0.212 0.06811 0.5158 0.26098 3.675 72 0.203 0.07376 -0.5356 0.27159 3.658 73 0.203 0.07387 -0.5531 0.27179 3.642 74 0.202 0.07485 -0.5387 0.27359 3.580 75 0.196 0.08038 -0.4626 0.28352 3.514 76 0.165 0.10537 0.5591 0.32461 3.487 77 0.165 0.10608 0.5537 0.32570 3.495 78 0.139 0.13168 0.3517 0.36287 3.384 79 0.138 0.13289 0.3607 0.36454 3.368 80 0.137 0.13334 0.3577 0.36515 3.375 81 0.136 0.13587 0.3513 0.36861 3.381 82 0.130 0.14479 -0.3433 0.38052 3.405 83 0.082 0.20682 0.2676 0.45477 3.352 84 0.077 0.21283 0.2727 0.46134 3.347 85 0.058 0.23894 -0.1443 0.48881 3.385 86 0.051 0.24701 0.1456 0.49700 3.454 87 0.044 0.25596 0.1013 0.50592 3.570 88 0.043 0.25713 0.1065 0.50708 3.512 89 0.039 0.26568 0.0832 0.51544 3.519 90 0.039 0.26582 0.0843 0.51558 3.534 91 0.016 0.30705 0.0214 0.55412 3.431 92 0.000 0.32311 0.0000 0.56843 2.000 This program needs in the level of regularization (number). enter it here: 1brsA.echaL_R ## of sites: 92 diel const: 78.000 # 40 0.5446 0.018655 2.546 92 sites written to: 1brsA.echaL_R net charge: 2.546 OLD FORMAT: 92 sites written to: 1brsA.echaL_E net charge: 2.546