USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ -155:sc= -0.516 (180deg=-2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.438 0.242 -2.966 1.00 0.00 N ATOM 18 CA ARG A 2 8.109 0.717 -3.428 1.00 0.00 C ATOM 19 C ARG A 2 6.964 -0.278 -3.152 1.00 0.00 C ATOM 20 O ARG A 2 5.950 -0.316 -3.847 1.00 0.00 O ATOM 21 CB ARG A 2 8.150 1.279 -4.874 1.00 0.00 C ATOM 22 CG ARG A 2 8.348 2.808 -4.909 1.00 0.00 C ATOM 23 CD ARG A 2 9.741 3.292 -4.463 1.00 0.00 C ATOM 24 NE ARG A 2 10.500 3.906 -5.572 1.00 0.00 N ATOM 25 CZ ARG A 2 10.346 5.121 -6.073 1.00 0.00 C ATOM 26 NH1 ARG A 2 9.538 5.998 -5.545 1.00 0.00 N ATOM 27 NH2 ARG A 2 10.997 5.477 -7.144 1.00 0.00 N ATOM 0 HA ARG A 2 7.856 1.572 -2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.959 0.799 -5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.222 1.024 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.165 3.160 -5.924 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.596 3.272 -4.270 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.631 4.016 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.305 2.450 -4.061 1.00 0.00 H new ATOM 0 HE ARG A 2 11.224 3.328 -5.999 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.996 5.757 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.448 6.925 -5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.628 4.818 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.875 6.415 -7.527 1.00 0.00 H new ATOM 41 N ARG A 3 7.104 -1.030 -2.054 1.00 0.00 N ATOM 42 CA ARG A 3 6.028 -1.823 -1.465 1.00 0.00 C ATOM 43 C ARG A 3 5.403 -1.015 -0.309 1.00 0.00 C ATOM 44 O ARG A 3 4.980 0.105 -0.570 1.00 0.00 O ATOM 45 CB ARG A 3 6.508 -3.285 -1.250 1.00 0.00 C ATOM 46 CG ARG A 3 5.386 -4.287 -1.595 1.00 0.00 C ATOM 47 CD ARG A 3 5.204 -4.537 -3.107 1.00 0.00 C ATOM 48 NE ARG A 3 3.944 -5.270 -3.386 1.00 0.00 N ATOM 49 CZ ARG A 3 3.483 -5.658 -4.567 1.00 0.00 C ATOM 50 NH1 ARG A 3 4.129 -5.449 -5.679 1.00 0.00 N ATOM 51 NH2 ARG A 3 2.335 -6.271 -4.657 1.00 0.00 N ATOM 0 H ARG A 3 7.984 -1.103 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 3 5.169 -1.992 -2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.381 -3.481 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.818 -3.422 -0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.599 -5.237 -1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.446 -3.919 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.198 -3.584 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.051 -5.108 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 3 3.367 -5.502 -2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.029 -4.969 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.735 -5.766 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.787 -6.454 -3.816 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.985 -6.567 -5.568 1.00 0.00 H new ATOM 65 N PHE A 4 5.048 -1.630 0.819 1.00 0.00 N ATOM 66 CA PHE A 4 3.892 -1.222 1.646 1.00 0.00 C ATOM 67 C PHE A 4 3.803 0.220 2.261 1.00 0.00 C ATOM 68 O PHE A 4 3.627 0.292 3.480 1.00 0.00 O ATOM 69 CB PHE A 4 3.630 -2.336 2.689 1.00 0.00 C ATOM 70 CG PHE A 4 3.196 -3.715 2.212 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.913 -4.000 0.863 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.166 -4.749 3.163 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.705 -5.330 0.463 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.906 -6.069 2.765 1.00 0.00 C ATOM 75 CZ PHE A 4 2.703 -6.365 1.411 1.00 0.00 C ATOM 0 H PHE A 4 5.553 -2.433 1.195 1.00 0.00 H new ATOM 0 HA PHE A 4 3.090 -1.111 0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.544 -2.463 3.270 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.865 -1.970 3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.856 -3.200 0.139 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.344 -4.527 4.205 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.546 -5.558 -0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.862 -6.857 3.502 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.545 -7.386 1.098 1.00 0.00 H new ATOM 85 N ASP A 5 3.139 1.075 1.484 1.00 0.00 N ATOM 86 CA ASP A 5 1.785 1.554 1.748 1.00 0.00 C ATOM 87 C ASP A 5 0.841 1.316 0.554 1.00 0.00 C ATOM 88 O ASP A 5 -0.386 1.347 0.681 1.00 0.00 O ATOM 89 CB ASP A 5 1.803 2.985 2.310 1.00 0.00 C ATOM 90 CG ASP A 5 2.423 4.029 1.412 1.00 0.00 C ATOM 91 OD1 ASP A 5 2.817 3.664 0.264 1.00 0.00 O ATOM 92 OD2 ASP A 5 2.204 5.199 1.741 1.00 0.00 O ATOM 0 H ASP A 5 3.540 1.464 0.630 1.00 0.00 H new ATOM 0 HA ASP A 5 1.346 0.951 2.543 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.778 3.283 2.530 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.343 2.978 3.257 1.00 0.00 H new ATOM 97 N LEU A 6 1.341 0.666 -0.502 1.00 0.00 N ATOM 98 CA LEU A 6 0.490 0.397 -1.680 1.00 0.00 C ATOM 99 C LEU A 6 -0.570 -0.718 -1.565 1.00 0.00 C ATOM 100 O LEU A 6 -1.456 -0.794 -2.413 1.00 0.00 O ATOM 101 CB LEU A 6 1.329 0.387 -2.974 1.00 0.00 C ATOM 102 CG LEU A 6 1.971 -0.912 -3.513 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.475 -1.858 -2.427 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.082 -1.690 -4.489 1.00 0.00 C ATOM 0 H LEU A 6 2.299 0.323 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.185 1.251 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.692 0.778 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.137 1.104 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 6 2.835 -0.539 -4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.910 -2.744 -2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.232 -1.353 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.643 -2.154 -1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.604 -2.587 -4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.155 -1.973 -3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.853 -1.064 -5.351 1.00 0.00 H new ATOM 116 N LEU A 7 -0.658 -1.451 -0.440 1.00 0.00 N ATOM 117 CA LEU A 7 -1.872 -2.239 -0.115 1.00 0.00 C ATOM 118 C LEU A 7 -2.826 -1.542 0.878 1.00 0.00 C ATOM 119 O LEU A 7 -4.033 -1.655 0.688 1.00 0.00 O ATOM 120 CB LEU A 7 -1.600 -3.706 0.274 1.00 0.00 C ATOM 121 CG LEU A 7 -0.448 -4.451 -0.421 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.464 -5.884 0.114 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.473 -4.522 -1.953 1.00 0.00 C ATOM 0 H LEU A 7 0.085 -1.517 0.255 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.402 -2.283 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.413 -3.734 1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.515 -4.271 0.095 1.00 0.00 H new ATOM 0 HG LEU A 7 0.449 -3.875 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.339 -6.455 -0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.321 -5.871 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.422 -6.349 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.397 -5.075 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.381 -5.028 -2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.453 -3.513 -2.364 1.00 0.00 H new ATOM 135 N LYS A 8 -2.344 -0.557 1.663 1.00 0.00 N ATOM 136 CA LYS A 8 -3.199 0.540 2.163 1.00 0.00 C ATOM 137 C LYS A 8 -3.620 1.569 1.091 1.00 0.00 C ATOM 138 O LYS A 8 -4.494 2.368 1.390 1.00 0.00 O ATOM 139 CB LYS A 8 -2.757 1.136 3.532 1.00 0.00 C ATOM 140 CG LYS A 8 -1.270 1.450 3.828 1.00 0.00 C ATOM 141 CD LYS A 8 -0.514 0.276 4.492 1.00 0.00 C ATOM 142 CE LYS A 8 0.881 0.528 5.118 1.00 0.00 C ATOM 143 NZ LYS A 8 1.242 1.945 5.397 1.00 0.00 N ATOM 0 H LYS A 8 -1.371 -0.498 1.964 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.141 0.050 2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.312 2.064 3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.096 0.445 4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.770 1.714 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.213 2.323 4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.157 -0.126 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.400 -0.506 3.741 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.940 -0.029 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.634 0.110 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.277 2.045 5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.838 2.558 4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.864 2.223 6.325 1.00 0.00 H new ATOM 157 N ARG A 9 -3.260 1.351 -0.186 1.00 0.00 N ATOM 158 CA ARG A 9 -3.924 1.915 -1.386 1.00 0.00 C ATOM 159 C ARG A 9 -4.986 0.989 -2.002 1.00 0.00 C ATOM 160 O ARG A 9 -6.001 1.488 -2.464 1.00 0.00 O ATOM 161 CB ARG A 9 -2.854 2.376 -2.395 1.00 0.00 C ATOM 162 CG ARG A 9 -3.411 2.790 -3.768 1.00 0.00 C ATOM 163 CD ARG A 9 -2.388 3.554 -4.634 1.00 0.00 C ATOM 164 NE ARG A 9 -1.868 4.788 -4.008 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.529 5.906 -3.757 1.00 0.00 C ATOM 166 NH1 ARG A 9 -3.811 6.024 -3.952 1.00 0.00 N ATOM 167 NH2 ARG A 9 -1.900 6.953 -3.301 1.00 0.00 N ATOM 0 H ARG A 9 -2.468 0.754 -0.425 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.499 2.786 -1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.309 3.218 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.134 1.570 -2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.737 1.899 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.292 3.415 -3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.551 2.892 -4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.854 3.811 -5.586 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.884 4.776 -3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.347 5.234 -4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.279 6.906 -3.744 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.894 6.912 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.414 7.813 -3.109 1.00 0.00 H new ATOM 181 N ILE A 10 -4.839 -0.337 -1.898 1.00 0.00 N ATOM 182 CA ILE A 10 -5.904 -1.295 -2.275 1.00 0.00 C ATOM 183 C ILE A 10 -7.076 -1.252 -1.270 1.00 0.00 C ATOM 184 O ILE A 10 -8.227 -1.241 -1.686 1.00 0.00 O ATOM 185 CB ILE A 10 -5.332 -2.725 -2.472 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.276 -2.747 -3.607 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.428 -3.754 -2.798 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.437 -4.030 -3.627 1.00 0.00 C ATOM 0 H ILE A 10 -3.988 -0.781 -1.554 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.311 -0.990 -3.239 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.869 -3.001 -1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.781 -2.636 -4.567 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.613 -1.889 -3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.977 -4.738 -2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.149 -3.789 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.936 -3.465 -3.718 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.718 -3.982 -4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.905 -4.132 -2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.091 -4.890 -3.770 1.00 0.00 H new ATOM 200 N LEU A 11 -6.801 -1.057 0.030 1.00 0.00 N ATOM 201 CA LEU A 11 -7.831 -0.972 1.086 1.00 0.00 C ATOM 202 C LEU A 11 -8.490 0.424 1.235 1.00 0.00 C ATOM 203 O LEU A 11 -9.486 0.546 1.941 1.00 0.00 O ATOM 204 CB LEU A 11 -7.269 -1.580 2.405 1.00 0.00 C ATOM 205 CG LEU A 11 -7.066 -0.627 3.613 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.191 -0.779 4.643 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.746 -0.844 4.367 1.00 0.00 C ATOM 0 H LEU A 11 -5.850 -0.953 0.384 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.682 -1.580 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.941 -2.379 2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.308 -2.042 2.178 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.060 0.367 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.017 -0.097 5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.147 -0.544 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.210 -1.804 5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.681 -0.140 5.196 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.711 -1.863 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.909 -0.684 3.688 1.00 0.00 H new ATOM 219 N LYS A 12 -7.898 1.497 0.681 1.00 0.00 N ATOM 220 CA LYS A 12 -8.520 2.839 0.631 1.00 0.00 C ATOM 221 C LYS A 12 -8.102 3.608 -0.633 1.00 0.00 C ATOM 222 O LYS A 12 -6.918 3.870 -0.858 1.00 0.00 O ATOM 223 CB LYS A 12 -8.348 3.635 1.956 1.00 0.00 C ATOM 224 CG LYS A 12 -6.964 4.231 2.307 1.00 0.00 C ATOM 225 CD LYS A 12 -6.266 3.645 3.547 1.00 0.00 C ATOM 226 CE LYS A 12 -6.973 4.014 4.861 1.00 0.00 C ATOM 227 NZ LYS A 12 -6.176 3.615 6.050 1.00 0.00 N ATOM 0 H LYS A 12 -6.973 1.461 0.253 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.597 2.698 0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.064 4.457 1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.638 2.976 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.306 4.097 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.081 5.305 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.224 2.560 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.237 4.002 3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.152 5.089 4.888 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.948 3.528 4.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.687 3.881 6.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.027 2.586 6.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.255 4.098 6.029 1.00 0.00 H new