USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 16.571 -3.824 5.184 1.00 25.00 N ATOM 30 CA LEU A 3 17.093 -4.120 3.849 1.00 25.00 C ATOM 31 C LEU A 3 17.486 -5.580 3.749 1.00 25.00 C ATOM 32 O LEU A 3 17.245 -6.221 2.732 1.00 25.00 O ATOM 33 CB LEU A 3 18.313 -3.241 3.529 1.00 25.00 C ATOM 34 CG LEU A 3 18.966 -3.419 2.144 1.00 25.00 C ATOM 35 CD1 LEU A 3 17.979 -3.154 0.986 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.128 -2.439 2.036 1.00 25.00 C ATOM 0 HA LEU A 3 16.305 -3.906 3.127 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.013 -2.198 3.630 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.073 -3.429 4.287 1.00 25.00 H new ATOM 0 HG LEU A 3 19.300 -4.453 2.057 1.00 25.00 H new ATOM 0 HD11 LEU A 3 18.490 -3.293 0.033 1.00 25.00 H new ATOM 0 HD12 LEU A 3 17.143 -3.850 1.054 1.00 25.00 H new ATOM 0 HD13 LEU A 3 17.607 -2.132 1.052 1.00 25.00 H new ATOM 0 HD21 LEU A 3 20.606 -2.547 1.062 1.00 25.00 H new ATOM 0 HD22 LEU A 3 19.756 -1.420 2.147 1.00 25.00 H new ATOM 0 HD23 LEU A 3 20.854 -2.648 2.822 1.00 25.00 H new ATOM 48 N LYS A 4 18.040 -6.131 4.815 1.00 25.00 N ATOM 49 CA LYS A 4 18.412 -7.542 4.831 1.00 25.00 C ATOM 50 C LYS A 4 17.180 -8.428 4.673 1.00 25.00 C ATOM 51 O LYS A 4 17.223 -9.401 3.930 1.00 25.00 O ATOM 52 CB LYS A 4 19.166 -7.865 6.112 1.00 25.00 C ATOM 53 CG LYS A 4 20.554 -7.243 6.158 1.00 25.00 C ATOM 54 CD LYS A 4 21.149 -7.306 7.551 1.00 25.00 C ATOM 55 CE LYS A 4 22.517 -6.621 7.586 1.00 25.00 C ATOM 56 NZ LYS A 4 23.056 -6.555 8.985 1.00 25.00 N ATOM 0 H LYS A 4 18.243 -5.629 5.679 1.00 25.00 H new ATOM 0 HA LYS A 4 19.070 -7.744 3.986 1.00 25.00 H new ATOM 0 HB2 LYS A 4 18.588 -7.513 6.966 1.00 25.00 H new ATOM 0 HB3 LYS A 4 19.255 -8.947 6.212 1.00 25.00 H new ATOM 0 HG2 LYS A 4 21.209 -7.762 5.458 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.499 -6.204 5.832 1.00 25.00 H new ATOM 0 HD2 LYS A 4 20.477 -6.824 8.261 1.00 25.00 H new ATOM 0 HD3 LYS A 4 21.249 -8.346 7.862 1.00 25.00 H new ATOM 0 HE2 LYS A 4 23.215 -7.165 6.950 1.00 25.00 H new ATOM 0 HE3 LYS A 4 22.433 -5.614 7.178 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 23.984 -6.086 8.978 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 22.400 -6.015 9.585 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 23.158 -7.518 9.363 1.00 25.00 H new ATOM 70 N PHE A 5 16.066 -8.056 5.289 1.00 25.00 N ATOM 71 CA PHE A 5 14.824 -8.804 5.100 1.00 25.00 C ATOM 72 C PHE A 5 14.250 -8.610 3.691 1.00 25.00 C ATOM 73 O PHE A 5 13.646 -9.513 3.137 1.00 25.00 O ATOM 74 CB PHE A 5 13.779 -8.395 6.136 1.00 25.00 C ATOM 75 CG PHE A 5 14.050 -8.926 7.510 1.00 25.00 C ATOM 76 CD1 PHE A 5 14.146 -10.315 7.732 1.00 25.00 C ATOM 77 CD2 PHE A 5 14.197 -8.049 8.599 1.00 25.00 C ATOM 78 CE1 PHE A 5 14.413 -10.820 9.028 1.00 25.00 C ATOM 79 CE2 PHE A 5 14.450 -8.548 9.900 1.00 25.00 C ATOM 80 CZ PHE A 5 14.567 -9.938 10.109 1.00 25.00 C ATOM 0 H PHE A 5 15.993 -7.254 5.915 1.00 25.00 H new ATOM 0 HA PHE A 5 15.067 -9.859 5.229 1.00 25.00 H new ATOM 0 HB2 PHE A 5 13.731 -7.307 6.180 1.00 25.00 H new ATOM 0 HB3 PHE A 5 12.800 -8.744 5.808 1.00 25.00 H new ATOM 0 HD1 PHE A 5 14.015 -11.000 6.907 1.00 25.00 H new ATOM 0 HD2 PHE A 5 14.116 -6.984 8.442 1.00 25.00 H new ATOM 0 HE1 PHE A 5 14.498 -11.885 9.185 1.00 25.00 H new ATOM 0 HE2 PHE A 5 14.553 -7.865 10.731 1.00 25.00 H new ATOM 0 HZ PHE A 5 14.774 -10.322 11.097 1.00 25.00 H new ATOM 90 N ILE A 6 14.471 -7.449 3.086 1.00 25.00 N ATOM 91 CA ILE A 6 14.037 -7.239 1.698 1.00 25.00 C ATOM 92 C ILE A 6 14.878 -8.130 0.771 1.00 25.00 C ATOM 93 O ILE A 6 14.354 -8.747 -0.142 1.00 25.00 O ATOM 94 CB ILE A 6 14.127 -5.735 1.278 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.111 -4.906 2.102 1.00 25.00 C ATOM 96 CG2 ILE A 6 13.853 -5.558 -0.234 1.00 25.00 C ATOM 97 CD1 ILE A 6 13.262 -3.396 2.005 1.00 25.00 C ATOM 0 H ILE A 6 14.937 -6.651 3.517 1.00 25.00 H new ATOM 0 HA ILE A 6 12.987 -7.518 1.613 1.00 25.00 H new ATOM 0 HB ILE A 6 15.138 -5.381 1.479 1.00 25.00 H new ATOM 0 HG12 ILE A 6 12.105 -5.174 1.780 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.198 -5.195 3.149 1.00 25.00 H new ATOM 0 HG21 ILE A 6 13.923 -4.502 -0.495 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.589 -6.123 -0.806 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.853 -5.924 -0.468 1.00 25.00 H new ATOM 0 HD11 ILE A 6 12.502 -2.914 2.620 1.00 25.00 H new ATOM 0 HD12 ILE A 6 14.252 -3.106 2.358 1.00 25.00 H new ATOM 0 HD13 ILE A 6 13.141 -3.084 0.968 1.00 25.00 H new ATOM 109 N LYS A 7 16.166 -8.246 1.049 1.00 25.00 N ATOM 110 CA LYS A 7 17.048 -9.108 0.251 1.00 25.00 C ATOM 111 C LYS A 7 16.702 -10.574 0.419 1.00 25.00 C ATOM 112 O LYS A 7 16.835 -11.345 -0.524 1.00 25.00 O ATOM 113 CB LYS A 7 18.499 -8.878 0.661 1.00 25.00 C ATOM 114 CG LYS A 7 19.056 -7.520 0.243 1.00 25.00 C ATOM 115 CD LYS A 7 19.296 -7.460 -1.247 1.00 25.00 C ATOM 116 CE LYS A 7 19.985 -6.176 -1.608 1.00 25.00 C ATOM 117 NZ LYS A 7 20.343 -6.188 -3.055 1.00 25.00 N ATOM 0 H LYS A 7 16.631 -7.760 1.816 1.00 25.00 H new ATOM 0 HA LYS A 7 16.909 -8.847 -0.798 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.579 -8.974 1.744 1.00 25.00 H new ATOM 0 HB3 LYS A 7 19.117 -9.662 0.225 1.00 25.00 H new ATOM 0 HG2 LYS A 7 18.359 -6.734 0.533 1.00 25.00 H new ATOM 0 HG3 LYS A 7 19.990 -7.329 0.772 1.00 25.00 H new ATOM 0 HD2 LYS A 7 19.905 -8.309 -1.559 1.00 25.00 H new ATOM 0 HD3 LYS A 7 18.348 -7.535 -1.779 1.00 25.00 H new ATOM 0 HE2 LYS A 7 19.334 -5.329 -1.392 1.00 25.00 H new ATOM 0 HE3 LYS A 7 20.883 -6.051 -1.002 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 20.820 -5.297 -3.302 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 20.980 -6.987 -3.248 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 19.479 -6.288 -3.626 1.00 25.00 H new ATOM 131 N TRP A 8 16.211 -10.948 1.589 1.00 25.00 N ATOM 132 CA TRP A 8 15.728 -12.313 1.828 1.00 25.00 C ATOM 133 C TRP A 8 14.502 -12.587 0.954 1.00 25.00 C ATOM 134 O TRP A 8 14.340 -13.683 0.405 1.00 25.00 O ATOM 135 CB TRP A 8 15.366 -12.460 3.313 1.00 25.00 C ATOM 136 CG TRP A 8 14.591 -13.703 3.662 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.266 -13.930 3.454 1.00 25.00 C ATOM 138 CD2 TRP A 8 15.082 -14.893 4.315 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.892 -15.159 3.898 1.00 25.00 N ATOM 140 CE2 TRP A 8 13.978 -15.788 4.437 1.00 25.00 C ATOM 141 CE3 TRP A 8 16.336 -15.294 4.811 1.00 25.00 C ATOM 142 CZ2 TRP A 8 14.096 -17.054 5.036 1.00 25.00 C ATOM 143 CZ3 TRP A 8 16.458 -16.568 5.426 1.00 25.00 C ATOM 144 CH2 TRP A 8 15.331 -17.434 5.529 1.00 25.00 C ATOM 0 H TRP A 8 16.133 -10.329 2.396 1.00 25.00 H new ATOM 0 HA TRP A 8 16.505 -13.033 1.572 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.286 -12.448 3.898 1.00 25.00 H new ATOM 0 HB3 TRP A 8 14.783 -11.590 3.617 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.594 -13.221 2.993 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.951 -15.549 3.838 1.00 25.00 H new ATOM 0 HE3 TRP A 8 17.193 -14.643 4.725 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 13.244 -17.713 5.109 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 17.413 -16.883 5.819 1.00 25.00 H new ATOM 0 HH2 TRP A 8 15.443 -18.400 5.998 1.00 25.00 H new ATOM 155 N LEU A 9 13.620 -11.602 0.828 1.00 25.00 N ATOM 156 CA LEU A 9 12.420 -11.741 0.001 1.00 25.00 C ATOM 157 C LEU A 9 12.796 -11.828 -1.476 1.00 25.00 C ATOM 158 O LEU A 9 12.266 -12.653 -2.214 1.00 25.00 O ATOM 159 CB LEU A 9 11.483 -10.547 0.257 1.00 25.00 C ATOM 160 CG LEU A 9 9.995 -10.603 -0.140 1.00 25.00 C ATOM 161 CD1 LEU A 9 9.771 -10.522 -1.644 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.305 -11.842 0.425 1.00 25.00 C ATOM 0 H LEU A 9 13.711 -10.696 1.287 1.00 25.00 H new ATOM 0 HA LEU A 9 11.902 -12.662 0.269 1.00 25.00 H new ATOM 0 HB2 LEU A 9 11.520 -10.336 1.326 1.00 25.00 H new ATOM 0 HB3 LEU A 9 11.917 -9.687 -0.253 1.00 25.00 H new ATOM 0 HG LEU A 9 9.544 -9.715 0.303 1.00 25.00 H new ATOM 0 HD11 LEU A 9 8.703 -10.567 -1.856 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.177 -9.584 -2.022 1.00 25.00 H new ATOM 0 HD13 LEU A 9 10.273 -11.357 -2.132 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.258 -11.845 0.123 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.795 -12.737 0.043 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.369 -11.830 1.513 1.00 25.00 H new ATOM 174 N LEU A 10 13.709 -10.973 -1.900 1.00 25.00 N ATOM 175 CA LEU A 10 14.158 -10.941 -3.297 1.00 25.00 C ATOM 176 C LEU A 10 15.014 -12.169 -3.652 1.00 25.00 C ATOM 177 O LEU A 10 15.614 -12.820 -2.799 1.00 25.00 O ATOM 178 CB LEU A 10 14.973 -9.660 -3.556 1.00 25.00 C ATOM 179 CG LEU A 10 14.216 -8.316 -3.470 1.00 25.00 C ATOM 180 CD1 LEU A 10 15.221 -7.166 -3.520 1.00 25.00 C ATOM 181 CD2 LEU A 10 13.213 -8.172 -4.610 1.00 25.00 C ATOM 0 H LEU A 10 14.162 -10.284 -1.299 1.00 25.00 H new ATOM 0 HA LEU A 10 13.269 -10.954 -3.927 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.795 -9.632 -2.841 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.416 -9.736 -4.549 1.00 25.00 H new ATOM 0 HG LEU A 10 13.665 -8.290 -2.530 1.00 25.00 H new ATOM 0 HD11 LEU A 10 14.690 -6.216 -3.460 1.00 25.00 H new ATOM 0 HD12 LEU A 10 15.912 -7.250 -2.681 1.00 25.00 H new ATOM 0 HD13 LEU A 10 15.779 -7.211 -4.455 1.00 25.00 H new ATOM 0 HD21 LEU A 10 12.696 -7.216 -4.522 1.00 25.00 H new ATOM 0 HD22 LEU A 10 13.738 -8.214 -5.564 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.486 -8.983 -4.560 1.00 25.00 H new