USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 6 LYS NZ :NH3+ 154:sc= -0.211 (180deg=-1.07) USER MOD Single : A 8 ASN : amide:sc= -1.4! C(o=-1.4!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.581 -4.802 1.198 1.00 0.00 N ATOM 69 CA PHE A 5 -2.844 -3.739 0.187 1.00 0.00 C ATOM 70 C PHE A 5 -3.923 -2.789 0.710 1.00 0.00 C ATOM 71 O PHE A 5 -3.792 -1.584 0.640 1.00 0.00 O ATOM 72 CB PHE A 5 -3.320 -4.383 -1.116 1.00 0.00 C ATOM 73 CG PHE A 5 -2.136 -4.958 -1.860 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.550 -6.152 -1.425 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.625 -4.294 -2.982 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.453 -6.685 -2.112 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.528 -4.828 -3.669 1.00 0.00 C ATOM 78 CZ PHE A 5 0.058 -6.023 -3.235 1.00 0.00 C ATOM 0 HA PHE A 5 -1.927 -3.179 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.044 -5.169 -0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.827 -3.643 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.944 -6.663 -0.559 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.076 -3.372 -3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.001 -7.606 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.133 -4.317 -4.535 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.904 -6.434 -3.766 1.00 0.00 H new ATOM 88 N LYS A 6 -4.990 -3.325 1.235 1.00 0.00 N ATOM 89 CA LYS A 6 -6.078 -2.456 1.763 1.00 0.00 C ATOM 90 C LYS A 6 -5.539 -1.618 2.922 1.00 0.00 C ATOM 91 O LYS A 6 -5.753 -0.424 2.987 1.00 0.00 O ATOM 92 CB LYS A 6 -7.234 -3.329 2.259 1.00 0.00 C ATOM 93 CG LYS A 6 -8.424 -2.440 2.626 1.00 0.00 C ATOM 94 CD LYS A 6 -9.595 -3.314 3.076 1.00 0.00 C ATOM 95 CE LYS A 6 -10.849 -2.452 3.228 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.175 -1.816 1.919 1.00 0.00 N ATOM 0 H LYS A 6 -5.155 -4.328 1.321 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.435 -1.797 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.523 -4.041 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.919 -3.910 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.144 -1.750 3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.717 -1.834 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.772 -4.106 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.357 -3.799 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.685 -3.064 3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.687 -1.686 3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.194 -1.612 1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.640 -0.930 1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.919 -2.463 1.146 1.00 0.00 H new ATOM 110 N ARG A 7 -4.833 -2.230 3.834 1.00 0.00 N ATOM 111 CA ARG A 7 -4.279 -1.459 4.981 1.00 0.00 C ATOM 112 C ARG A 7 -3.581 -0.210 4.446 1.00 0.00 C ATOM 113 O ARG A 7 -3.556 0.825 5.080 1.00 0.00 O ATOM 114 CB ARG A 7 -3.271 -2.324 5.744 1.00 0.00 C ATOM 115 CG ARG A 7 -3.967 -3.583 6.279 1.00 0.00 C ATOM 116 CD ARG A 7 -4.604 -3.290 7.641 1.00 0.00 C ATOM 117 NE ARG A 7 -5.758 -4.218 7.868 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.746 -4.302 7.018 1.00 0.00 C ATOM 119 NH1 ARG A 7 -6.810 -3.488 5.999 1.00 0.00 N ATOM 120 NH2 ARG A 7 -7.691 -5.183 7.205 1.00 0.00 N ATOM 0 H ARG A 7 -4.617 -3.227 3.834 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.085 -1.172 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.447 -2.604 5.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.842 -1.756 6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.730 -3.914 5.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.246 -4.395 6.372 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.865 -3.412 8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.944 -2.255 7.679 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.772 -4.798 8.707 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.086 -2.782 5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.584 -3.558 5.338 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.657 -5.804 8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.464 -5.250 6.543 1.00 0.00 H new ATOM 134 N ASN A 8 -3.019 -0.307 3.277 1.00 0.00 N ATOM 135 CA ASN A 8 -2.325 0.854 2.676 1.00 0.00 C ATOM 136 C ASN A 8 -3.357 1.901 2.259 1.00 0.00 C ATOM 137 O ASN A 8 -3.381 3.006 2.761 1.00 0.00 O ATOM 138 CB ASN A 8 -1.549 0.383 1.449 1.00 0.00 C ATOM 139 CG ASN A 8 -0.797 -0.906 1.786 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.862 -1.389 2.899 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.081 -1.489 0.863 1.00 0.00 N ATOM 0 H ASN A 8 -3.013 -1.153 2.708 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.639 1.294 3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.232 0.211 0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.847 1.154 1.131 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.423 -2.349 1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.026 -1.084 -0.072 1.00 0.00 H new ATOM 148 N ARG A 9 -4.210 1.550 1.343 1.00 0.00 N ATOM 149 CA ARG A 9 -5.251 2.504 0.878 1.00 0.00 C ATOM 150 C ARG A 9 -6.019 3.043 2.084 1.00 0.00 C ATOM 151 O ARG A 9 -6.826 3.944 1.970 1.00 0.00 O ATOM 152 CB ARG A 9 -6.209 1.775 -0.061 1.00 0.00 C ATOM 153 CG ARG A 9 -7.010 2.794 -0.888 1.00 0.00 C ATOM 154 CD ARG A 9 -6.240 3.177 -2.164 1.00 0.00 C ATOM 155 NE ARG A 9 -7.017 2.770 -3.379 1.00 0.00 N ATOM 156 CZ ARG A 9 -7.552 1.579 -3.484 1.00 0.00 C ATOM 157 NH1 ARG A 9 -7.377 0.689 -2.547 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.254 1.276 -4.541 1.00 0.00 N ATOM 0 H ARG A 9 -4.232 0.635 0.892 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.785 3.336 0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.650 1.115 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.889 1.147 0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.980 2.373 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.202 3.685 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.061 4.252 -2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.264 2.692 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.132 3.436 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.820 0.918 -1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.797 -0.236 -2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.384 1.965 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.672 0.350 -4.627 1.00 0.00 H new ATOM 172 N ALA A 10 -5.779 2.495 3.242 1.00 0.00 N ATOM 173 CA ALA A 10 -6.497 2.971 4.454 1.00 0.00 C ATOM 174 C ALA A 10 -6.352 4.486 4.563 1.00 0.00 C ATOM 175 O ALA A 10 -7.269 5.182 4.948 1.00 0.00 O ATOM 176 CB ALA A 10 -5.904 2.306 5.698 1.00 0.00 C ATOM 0 H ALA A 10 -5.115 1.737 3.401 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.553 2.711 4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.432 2.657 6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.009 1.224 5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.848 2.563 5.779 1.00 0.00 H new ATOM 182 N ALA A 11 -5.207 4.998 4.211 1.00 0.00 N ATOM 183 CA ALA A 11 -4.984 6.472 4.272 1.00 0.00 C ATOM 184 C ALA A 11 -4.572 6.944 2.881 1.00 0.00 C ATOM 185 O ALA A 11 -3.869 7.920 2.727 1.00 0.00 O ATOM 186 CB ALA A 11 -3.869 6.783 5.273 1.00 0.00 C ATOM 0 H ALA A 11 -4.409 4.456 3.881 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.893 6.981 4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.708 7.860 5.315 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.154 6.419 6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.949 6.291 4.957 1.00 0.00 H new ATOM 192 N LEU A 12 -4.997 6.225 1.877 1.00 0.00 N ATOM 193 CA LEU A 12 -4.642 6.563 0.474 1.00 0.00 C ATOM 194 C LEU A 12 -3.248 6.018 0.211 1.00 0.00 C ATOM 195 O LEU A 12 -2.421 6.653 -0.412 1.00 0.00 O ATOM 196 CB LEU A 12 -4.664 8.076 0.247 1.00 0.00 C ATOM 197 CG LEU A 12 -5.972 8.684 0.776 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.204 10.029 0.097 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.158 7.763 0.463 1.00 0.00 C ATOM 0 H LEU A 12 -5.588 5.400 1.976 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.369 6.122 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.813 8.537 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.561 8.291 -0.817 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.892 8.808 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.131 10.468 0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.372 10.697 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.275 9.885 -0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.076 8.209 0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.241 7.630 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.001 6.794 0.937 1.00 0.00 H new ATOM 211 N GLU A 13 -2.978 4.841 0.712 1.00 0.00 N ATOM 212 CA GLU A 13 -1.633 4.247 0.522 1.00 0.00 C ATOM 213 C GLU A 13 -0.598 5.252 1.009 1.00 0.00 C ATOM 214 O GLU A 13 0.543 5.258 0.592 1.00 0.00 O ATOM 215 CB GLU A 13 -1.419 3.925 -0.952 1.00 0.00 C ATOM 216 CG GLU A 13 0.005 3.395 -1.186 1.00 0.00 C ATOM 217 CD GLU A 13 0.867 4.482 -1.835 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.400 5.094 -2.781 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.980 4.683 -1.375 1.00 0.00 O ATOM 0 H GLU A 13 -3.635 4.270 1.244 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.538 3.321 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.148 3.183 -1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.584 4.819 -1.553 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.447 3.085 -0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.027 2.513 -1.826 1.00 0.00 H new