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+ -166:sc= -0.0299 (180deg=-0.324) USER MOD Single : A 8 ASN : amide:sc= -0.188 K(o=-0.19,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.873 -4.664 0.886 1.00 0.00 N ATOM 69 CA PHE A 5 -3.201 -3.618 -0.125 1.00 0.00 C ATOM 70 C PHE A 5 -4.247 -2.660 0.449 1.00 0.00 C ATOM 71 O PHE A 5 -4.124 -1.456 0.347 1.00 0.00 O ATOM 72 CB PHE A 5 -3.758 -4.287 -1.385 1.00 0.00 C ATOM 73 CG PHE A 5 -2.619 -4.845 -2.208 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.930 -5.982 -1.767 1.00 0.00 C ATOM 75 CD2 PHE A 5 -2.252 -4.227 -3.408 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.875 -6.501 -2.528 1.00 0.00 C ATOM 77 CE2 PHE A 5 -1.198 -4.745 -4.169 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.510 -5.882 -3.730 1.00 0.00 C ATOM 0 HA PHE A 5 -2.299 -3.060 -0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.447 -5.086 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.325 -3.565 -1.972 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.212 -6.459 -0.840 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.782 -3.350 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.344 -7.378 -2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.915 -4.267 -5.095 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.303 -6.282 -4.318 1.00 0.00 H new ATOM 88 N LYS A 6 -5.277 -3.187 1.052 1.00 0.00 N ATOM 89 CA LYS A 6 -6.333 -2.309 1.630 1.00 0.00 C ATOM 90 C LYS A 6 -5.768 -1.553 2.834 1.00 0.00 C ATOM 91 O LYS A 6 -5.906 -0.350 2.942 1.00 0.00 O ATOM 92 CB LYS A 6 -7.521 -3.164 2.076 1.00 0.00 C ATOM 93 CG LYS A 6 -8.690 -2.254 2.453 1.00 0.00 C ATOM 94 CD LYS A 6 -9.858 -3.105 2.959 1.00 0.00 C ATOM 95 CE LYS A 6 -11.090 -2.218 3.153 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.807 -1.198 4.202 1.00 0.00 N ATOM 0 H LYS A 6 -5.433 -4.188 1.169 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.663 -1.595 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.817 -3.841 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.238 -3.783 2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.381 -1.547 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.001 -1.667 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.078 -3.900 2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.591 -3.585 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.350 -1.728 2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.947 -2.826 3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.698 -0.754 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.354 -1.656 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.171 -0.471 3.817 1.00 0.00 H new ATOM 110 N ARG A 7 -5.135 -2.247 3.742 1.00 0.00 N ATOM 111 CA ARG A 7 -4.565 -1.562 4.937 1.00 0.00 C ATOM 112 C ARG A 7 -3.788 -0.326 4.490 1.00 0.00 C ATOM 113 O ARG A 7 -3.772 0.689 5.160 1.00 0.00 O ATOM 114 CB ARG A 7 -3.628 -2.519 5.676 1.00 0.00 C ATOM 115 CG ARG A 7 -4.402 -3.774 6.089 1.00 0.00 C ATOM 116 CD ARG A 7 -3.531 -4.634 7.006 1.00 0.00 C ATOM 117 NE ARG A 7 -4.315 -5.814 7.468 1.00 0.00 N ATOM 118 CZ ARG A 7 -3.702 -6.832 8.012 1.00 0.00 C ATOM 119 NH1 ARG A 7 -2.404 -6.814 8.150 1.00 0.00 N ATOM 120 NH2 ARG A 7 -4.388 -7.865 8.415 1.00 0.00 N ATOM 0 H ARG A 7 -4.989 -3.256 3.708 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.372 -1.261 5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.789 -2.791 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.211 -2.030 6.556 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.322 -3.494 6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.690 -4.343 5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.638 -4.962 6.475 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.196 -4.048 7.862 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.329 -5.827 7.360 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.869 -6.006 7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.925 -7.608 8.575 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.402 -7.878 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.911 -8.660 8.840 1.00 0.00 H new ATOM 134 N ASN A 8 -3.146 -0.405 3.363 1.00 0.00 N ATOM 135 CA ASN A 8 -2.372 0.751 2.857 1.00 0.00 C ATOM 136 C ASN A 8 -3.333 1.844 2.395 1.00 0.00 C ATOM 137 O ASN A 8 -3.297 2.963 2.866 1.00 0.00 O ATOM 138 CB ASN A 8 -1.514 0.293 1.679 1.00 0.00 C ATOM 139 CG ASN A 8 -0.596 -0.844 2.127 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.523 -1.157 3.298 1.00 0.00 O ATOM 141 ND2 ASN A 8 0.116 -1.480 1.237 1.00 0.00 N ATOM 0 H ASN A 8 -3.126 -1.231 2.766 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.734 1.145 3.648 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.151 -0.041 0.860 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.921 1.126 1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.733 -2.239 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.055 -1.218 0.253 1.00 0.00 H new ATOM 148 N ARG A 9 -4.192 1.520 1.476 1.00 0.00 N ATOM 149 CA ARG A 9 -5.167 2.519 0.970 1.00 0.00 C ATOM 150 C ARG A 9 -5.952 3.103 2.144 1.00 0.00 C ATOM 151 O ARG A 9 -6.695 4.053 1.997 1.00 0.00 O ATOM 152 CB ARG A 9 -6.126 1.835 -0.003 1.00 0.00 C ATOM 153 CG ARG A 9 -6.842 2.886 -0.861 1.00 0.00 C ATOM 154 CD ARG A 9 -6.012 3.186 -2.113 1.00 0.00 C ATOM 155 NE ARG A 9 -6.188 2.084 -3.100 1.00 0.00 N ATOM 156 CZ ARG A 9 -5.827 2.258 -4.344 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.311 3.396 -4.720 1.00 0.00 N ATOM 158 NH2 ARG A 9 -5.981 1.292 -5.208 1.00 0.00 N ATOM 0 H ARG A 9 -4.261 0.596 1.049 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.639 3.323 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.577 1.144 -0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.857 1.245 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.830 2.524 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.991 3.799 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.324 4.134 -2.551 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.959 3.288 -1.849 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.590 1.194 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.190 4.149 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.029 3.532 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.383 0.402 -4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.700 1.427 -6.179 1.00 0.00 H new ATOM 172 N ALA A 10 -5.794 2.542 3.311 1.00 0.00 N ATOM 173 CA ALA A 10 -6.531 3.069 4.492 1.00 0.00 C ATOM 174 C ALA A 10 -6.339 4.580 4.551 1.00 0.00 C ATOM 175 O ALA A 10 -7.258 5.327 4.823 1.00 0.00 O ATOM 176 CB ALA A 10 -5.988 2.427 5.770 1.00 0.00 C ATOM 0 H ALA A 10 -5.188 1.743 3.497 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.591 2.833 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.531 2.816 6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.117 1.346 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.928 2.661 5.873 1.00 0.00 H new ATOM 182 N ALA A 11 -5.150 5.028 4.272 1.00 0.00 N ATOM 183 CA ALA A 11 -4.863 6.490 4.275 1.00 0.00 C ATOM 184 C ALA A 11 -4.396 6.868 2.874 1.00 0.00 C ATOM 185 O ALA A 11 -3.572 7.738 2.691 1.00 0.00 O ATOM 186 CB ALA A 11 -3.761 6.795 5.291 1.00 0.00 C ATOM 0 H ALA A 11 -4.353 4.436 4.039 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.752 7.059 4.549 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.553 7.865 5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.087 6.488 6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.857 6.249 5.022 1.00 0.00 H new ATOM 192 N LEU A 12 -4.904 6.172 1.889 1.00 0.00 N ATOM 193 CA LEU A 12 -4.502 6.414 0.477 1.00 0.00 C ATOM 194 C LEU A 12 -3.075 5.916 0.324 1.00 0.00 C ATOM 195 O LEU A 12 -2.245 6.539 -0.310 1.00 0.00 O ATOM 196 CB LEU A 12 -4.588 7.907 0.122 1.00 0.00 C ATOM 197 CG LEU A 12 -6.047 8.296 -0.155 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.533 7.640 -1.457 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.928 7.837 1.011 1.00 0.00 C ATOM 0 H LEU A 12 -5.595 5.431 2.011 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.174 5.887 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.192 8.508 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.974 8.117 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.112 9.379 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.569 7.923 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.911 7.975 -2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.464 6.556 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.964 8.113 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.855 6.755 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.593 8.316 1.931 1.00 0.00 H new ATOM 211 N GLU A 13 -2.782 4.794 0.927 1.00 0.00 N ATOM 212 CA GLU A 13 -1.404 4.251 0.846 1.00 0.00 C ATOM 213 C GLU A 13 -0.436 5.359 1.242 1.00 0.00 C ATOM 214 O GLU A 13 0.715 5.378 0.858 1.00 0.00 O ATOM 215 CB GLU A 13 -1.126 3.777 -0.576 1.00 0.00 C ATOM 216 CG GLU A 13 0.352 3.392 -0.733 1.00 0.00 C ATOM 217 CD GLU A 13 0.482 2.225 -1.713 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.022 1.144 -1.382 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.036 2.432 -2.780 1.00 0.00 O ATOM 0 H GLU A 13 -3.440 4.234 1.470 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.283 3.401 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.758 2.921 -0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.380 4.565 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.924 4.247 -1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.770 3.114 0.235 1.00 0.00 H new