USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 : H 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : H 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : H 9 SER OG : rot 180:sc= 0 USER MOD Single : H 10 LYS NZ :NH3+ -160:sc= -0.0208 (180deg=-0.277) USER MOD Single : H 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU H 1 4.360 5.373 1.975 1.00 0.00 N ATOM 2 CA LEU H 1 5.135 6.222 2.923 1.00 0.00 C ATOM 3 C LEU H 1 6.608 6.206 2.527 1.00 0.00 C ATOM 4 O LEU H 1 7.212 5.143 2.387 1.00 0.00 O ATOM 5 CB LEU H 1 4.970 5.677 4.345 1.00 0.00 C ATOM 6 CG LEU H 1 5.466 6.716 5.361 1.00 0.00 C ATOM 7 CD1 LEU H 1 4.336 7.692 5.701 1.00 0.00 C ATOM 8 CD2 LEU H 1 5.916 6.004 6.641 1.00 0.00 C ATOM 0 H1 LEU H 1 3.355 5.382 2.243 1.00 0.00 H new ATOM 0 H2 LEU H 1 4.465 5.746 1.010 1.00 0.00 H new ATOM 0 H3 LEU H 1 4.719 4.397 2.010 1.00 0.00 H new ATOM 0 HA LEU H 1 4.765 7.247 2.887 1.00 0.00 H new ATOM 0 HB2 LEU H 1 3.923 5.441 4.534 1.00 0.00 H new ATOM 0 HB3 LEU H 1 5.531 4.749 4.456 1.00 0.00 H new ATOM 0 HG LEU H 1 6.303 7.266 4.930 1.00 0.00 H new ATOM 0 HD11 LEU H 1 4.694 8.427 6.422 1.00 0.00 H new ATOM 0 HD12 LEU H 1 4.011 8.202 4.794 1.00 0.00 H new ATOM 0 HD13 LEU H 1 3.497 7.143 6.129 1.00 0.00 H new ATOM 0 HD21 LEU H 1 6.268 6.741 7.363 1.00 0.00 H new ATOM 0 HD22 LEU H 1 5.077 5.453 7.065 1.00 0.00 H new ATOM 0 HD23 LEU H 1 6.724 5.311 6.407 1.00 0.00 H new ATOM 22 N LEU H 2 7.180 7.393 2.347 1.00 0.00 N ATOM 23 CA LEU H 2 8.585 7.509 1.967 1.00 0.00 C ATOM 24 C LEU H 2 9.432 6.487 2.723 1.00 0.00 C ATOM 25 O LEU H 2 10.067 5.623 2.119 1.00 0.00 O ATOM 26 CB LEU H 2 9.084 8.928 2.274 1.00 0.00 C ATOM 27 CG LEU H 2 10.281 9.286 1.378 1.00 0.00 C ATOM 28 CD1 LEU H 2 11.382 8.235 1.539 1.00 0.00 C ATOM 29 CD2 LEU H 2 9.840 9.352 -0.093 1.00 0.00 C ATOM 0 H LEU H 2 6.696 8.284 2.457 1.00 0.00 H new ATOM 0 HA LEU H 2 8.678 7.312 0.899 1.00 0.00 H new ATOM 0 HB2 LEU H 2 8.278 9.645 2.117 1.00 0.00 H new ATOM 0 HB3 LEU H 2 9.374 8.999 3.322 1.00 0.00 H new ATOM 0 HG LEU H 2 10.666 10.261 1.677 1.00 0.00 H new ATOM 0 HD11 LEU H 2 12.228 8.494 0.902 1.00 0.00 H new ATOM 0 HD12 LEU H 2 11.707 8.205 2.579 1.00 0.00 H new ATOM 0 HD13 LEU H 2 10.996 7.257 1.251 1.00 0.00 H new ATOM 0 HD21 LEU H 2 10.696 9.606 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU H 2 9.443 8.384 -0.398 1.00 0.00 H new ATOM 0 HD23 LEU H 2 9.068 10.113 -0.208 1.00 0.00 H new ATOM 41 N GLY H 3 9.438 6.596 4.046 1.00 0.00 N ATOM 42 CA GLY H 3 10.215 5.683 4.877 1.00 0.00 C ATOM 43 C GLY H 3 10.053 4.240 4.410 1.00 0.00 C ATOM 44 O GLY H 3 10.857 3.374 4.757 1.00 0.00 O ATOM 0 H GLY H 3 8.917 7.303 4.565 1.00 0.00 H new ATOM 0 HA2 GLY H 3 11.268 5.963 4.843 1.00 0.00 H new ATOM 0 HA3 GLY H 3 9.895 5.770 5.915 1.00 0.00 H new ATOM 48 N ASP H 4 9.014 3.985 3.621 1.00 0.00 N ATOM 49 CA ASP H 4 8.768 2.639 3.115 1.00 0.00 C ATOM 50 C ASP H 4 9.711 2.326 1.957 1.00 0.00 C ATOM 51 O ASP H 4 10.157 1.190 1.794 1.00 0.00 O ATOM 52 CB ASP H 4 7.317 2.511 2.644 1.00 0.00 C ATOM 53 CG ASP H 4 6.910 1.041 2.596 1.00 0.00 C ATOM 54 OD1 ASP H 4 7.779 0.201 2.760 1.00 0.00 O ATOM 55 OD2 ASP H 4 5.736 0.779 2.396 1.00 0.00 O ATOM 0 H ASP H 4 8.335 4.685 3.321 1.00 0.00 H new ATOM 0 HA ASP H 4 8.949 1.929 3.922 1.00 0.00 H new ATOM 0 HB2 ASP H 4 6.658 3.057 3.319 1.00 0.00 H new ATOM 0 HB3 ASP H 4 7.206 2.960 1.657 1.00 0.00 H new ATOM 60 N PHE H 5 10.011 3.344 1.158 1.00 0.00 N ATOM 61 CA PHE H 5 10.902 3.176 0.017 1.00 0.00 C ATOM 62 C PHE H 5 12.298 2.774 0.488 1.00 0.00 C ATOM 63 O PHE H 5 12.810 1.718 0.116 1.00 0.00 O ATOM 64 CB PHE H 5 10.967 4.488 -0.778 1.00 0.00 C ATOM 65 CG PHE H 5 12.318 4.636 -1.440 1.00 0.00 C ATOM 66 CD1 PHE H 5 12.677 3.790 -2.496 1.00 0.00 C ATOM 67 CD2 PHE H 5 13.211 5.620 -0.997 1.00 0.00 C ATOM 68 CE1 PHE H 5 13.928 3.928 -3.109 1.00 0.00 C ATOM 69 CE2 PHE H 5 14.462 5.758 -1.610 1.00 0.00 C ATOM 70 CZ PHE H 5 14.821 4.912 -2.666 1.00 0.00 C ATOM 0 H PHE H 5 9.652 4.291 1.279 1.00 0.00 H new ATOM 0 HA PHE H 5 10.516 2.385 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE H 5 10.181 4.502 -1.533 1.00 0.00 H new ATOM 0 HB3 PHE H 5 10.786 5.333 -0.113 1.00 0.00 H new ATOM 0 HD1 PHE H 5 11.989 3.031 -2.838 1.00 0.00 H new ATOM 0 HD2 PHE H 5 12.934 6.273 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE H 5 14.205 3.275 -3.924 1.00 0.00 H new ATOM 0 HE2 PHE H 5 15.150 6.517 -1.268 1.00 0.00 H new ATOM 0 HZ PHE H 5 15.786 5.018 -3.139 1.00 0.00 H new ATOM 80 N PHE H 6 12.907 3.625 1.306 1.00 0.00 N ATOM 81 CA PHE H 6 14.244 3.351 1.821 1.00 0.00 C ATOM 82 C PHE H 6 14.312 1.945 2.416 1.00 0.00 C ATOM 83 O PHE H 6 15.246 1.191 2.143 1.00 0.00 O ATOM 84 CB PHE H 6 14.615 4.386 2.891 1.00 0.00 C ATOM 85 CG PHE H 6 15.309 5.562 2.244 1.00 0.00 C ATOM 86 CD1 PHE H 6 16.681 5.500 1.969 1.00 0.00 C ATOM 87 CD2 PHE H 6 14.582 6.713 1.917 1.00 0.00 C ATOM 88 CE1 PHE H 6 17.326 6.588 1.370 1.00 0.00 C ATOM 89 CE2 PHE H 6 15.227 7.802 1.317 1.00 0.00 C ATOM 90 CZ PHE H 6 16.599 7.739 1.043 1.00 0.00 C ATOM 0 H PHE H 6 12.500 4.504 1.625 1.00 0.00 H new ATOM 0 HA PHE H 6 14.953 3.416 0.996 1.00 0.00 H new ATOM 0 HB2 PHE H 6 13.718 4.722 3.412 1.00 0.00 H new ATOM 0 HB3 PHE H 6 15.267 3.933 3.638 1.00 0.00 H new ATOM 0 HD1 PHE H 6 17.242 4.612 2.219 1.00 0.00 H new ATOM 0 HD2 PHE H 6 13.524 6.761 2.127 1.00 0.00 H new ATOM 0 HE1 PHE H 6 18.384 6.540 1.160 1.00 0.00 H new ATOM 0 HE2 PHE H 6 14.666 8.690 1.066 1.00 0.00 H new ATOM 0 HZ PHE H 6 17.096 8.578 0.579 1.00 0.00 H new ATOM 100 N ARG H 7 13.319 1.601 3.230 1.00 0.00 N ATOM 101 CA ARG H 7 13.283 0.284 3.857 1.00 0.00 C ATOM 102 C ARG H 7 13.169 -0.811 2.800 1.00 0.00 C ATOM 103 O ARG H 7 13.675 -1.918 2.984 1.00 0.00 O ATOM 104 CB ARG H 7 12.094 0.195 4.821 1.00 0.00 C ATOM 105 CG ARG H 7 12.460 0.860 6.152 1.00 0.00 C ATOM 106 CD ARG H 7 11.271 0.779 7.118 1.00 0.00 C ATOM 107 NE ARG H 7 11.132 2.025 7.873 1.00 0.00 N ATOM 108 CZ ARG H 7 12.184 2.665 8.381 1.00 0.00 C ATOM 109 NH1 ARG H 7 13.381 2.153 8.283 1.00 0.00 N ATOM 110 NH2 ARG H 7 12.015 3.801 9.001 1.00 0.00 N ATOM 0 H ARG H 7 12.536 2.209 3.469 1.00 0.00 H new ATOM 0 HA ARG H 7 14.210 0.141 4.412 1.00 0.00 H new ATOM 0 HB2 ARG H 7 11.223 0.685 4.386 1.00 0.00 H new ATOM 0 HB3 ARG H 7 11.824 -0.848 4.986 1.00 0.00 H new ATOM 0 HG2 ARG H 7 13.329 0.367 6.588 1.00 0.00 H new ATOM 0 HG3 ARG H 7 12.734 1.902 5.985 1.00 0.00 H new ATOM 0 HD2 ARG H 7 10.356 0.582 6.560 1.00 0.00 H new ATOM 0 HD3 ARG H 7 11.411 -0.055 7.806 1.00 0.00 H new ATOM 0 HE ARG H 7 10.200 2.416 8.015 1.00 0.00 H new ATOM 0 HH11 ARG H 7 13.516 1.257 7.815 1.00 0.00 H new ATOM 0 HH12 ARG H 7 14.182 2.649 8.675 1.00 0.00 H new ATOM 0 HH21 ARG H 7 11.079 4.196 9.095 1.00 0.00 H new ATOM 0 HH22 ARG H 7 12.818 4.294 9.391 1.00 0.00 H new ATOM 124 N LYS H 8 12.503 -0.495 1.694 1.00 0.00 N ATOM 125 CA LYS H 8 12.332 -1.463 0.616 1.00 0.00 C ATOM 126 C LYS H 8 12.021 -0.754 -0.698 1.00 0.00 C ATOM 127 O LYS H 8 11.089 0.047 -0.779 1.00 0.00 O ATOM 128 CB LYS H 8 11.199 -2.434 0.959 1.00 0.00 C ATOM 129 CG LYS H 8 10.008 -1.657 1.528 1.00 0.00 C ATOM 130 CD LYS H 8 8.882 -2.630 1.898 1.00 0.00 C ATOM 131 CE LYS H 8 8.051 -2.965 0.655 1.00 0.00 C ATOM 132 NZ LYS H 8 6.882 -3.800 1.051 1.00 0.00 N ATOM 0 H LYS H 8 12.076 0.415 1.521 1.00 0.00 H new ATOM 0 HA LYS H 8 13.262 -2.019 0.502 1.00 0.00 H new ATOM 0 HB2 LYS H 8 10.895 -2.983 0.068 1.00 0.00 H new ATOM 0 HB3 LYS H 8 11.545 -3.170 1.684 1.00 0.00 H new ATOM 0 HG2 LYS H 8 10.317 -1.093 2.408 1.00 0.00 H new ATOM 0 HG3 LYS H 8 9.650 -0.934 0.795 1.00 0.00 H new ATOM 0 HD2 LYS H 8 9.303 -3.542 2.321 1.00 0.00 H new ATOM 0 HD3 LYS H 8 8.245 -2.188 2.664 1.00 0.00 H new ATOM 0 HE2 LYS H 8 7.711 -2.048 0.174 1.00 0.00 H new ATOM 0 HE3 LYS H 8 8.663 -3.498 -0.072 1.00 0.00 H new ATOM 0 HZ1 LYS H 8 6.317 -4.028 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS H 8 7.218 -4.680 1.492 1.00 0.00 H new ATOM 0 HZ3 LYS H 8 6.295 -3.275 1.730 1.00 0.00 H new ATOM 146 N SER H 9 12.808 -1.054 -1.726 1.00 0.00 N ATOM 147 CA SER H 9 12.610 -0.440 -3.034 1.00 0.00 C ATOM 148 C SER H 9 11.450 -1.104 -3.769 1.00 0.00 C ATOM 149 O SER H 9 10.555 -0.428 -4.276 1.00 0.00 O ATOM 150 CB SER H 9 13.884 -0.568 -3.869 1.00 0.00 C ATOM 151 OG SER H 9 13.573 -0.339 -5.237 1.00 0.00 O ATOM 0 H SER H 9 13.584 -1.714 -1.680 1.00 0.00 H new ATOM 0 HA SER H 9 12.376 0.614 -2.887 1.00 0.00 H new ATOM 0 HB2 SER H 9 14.630 0.150 -3.528 1.00 0.00 H new ATOM 0 HB3 SER H 9 14.317 -1.560 -3.744 1.00 0.00 H new ATOM 0 HG SER H 9 14.388 -0.419 -5.776 1.00 0.00 H new ATOM 157 N LYS H 10 11.472 -2.433 -3.824 1.00 0.00 N ATOM 158 CA LYS H 10 10.416 -3.178 -4.502 1.00 0.00 C ATOM 159 C LYS H 10 10.317 -4.595 -3.944 1.00 0.00 C ATOM 160 O LYS H 10 9.400 -4.910 -3.185 1.00 0.00 O ATOM 161 CB LYS H 10 10.702 -3.237 -6.005 1.00 0.00 C ATOM 162 CG LYS H 10 9.463 -3.747 -6.753 1.00 0.00 C ATOM 163 CD LYS H 10 8.490 -2.592 -7.008 1.00 0.00 C ATOM 164 CE LYS H 10 7.416 -3.042 -8.001 1.00 0.00 C ATOM 165 NZ LYS H 10 8.002 -3.106 -9.370 1.00 0.00 N ATOM 0 H LYS H 10 12.203 -3.012 -3.411 1.00 0.00 H new ATOM 0 HA LYS H 10 9.469 -2.666 -4.332 1.00 0.00 H new ATOM 0 HB2 LYS H 10 10.977 -2.248 -6.371 1.00 0.00 H new ATOM 0 HB3 LYS H 10 11.550 -3.895 -6.197 1.00 0.00 H new ATOM 0 HG2 LYS H 10 9.760 -4.198 -7.700 1.00 0.00 H new ATOM 0 HG3 LYS H 10 8.971 -4.525 -6.170 1.00 0.00 H new ATOM 0 HD2 LYS H 10 8.027 -2.278 -6.072 1.00 0.00 H new ATOM 0 HD3 LYS H 10 9.027 -1.730 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS H 10 7.027 -4.019 -7.714 1.00 0.00 H new ATOM 0 HE3 LYS H 10 6.576 -2.347 -7.985 1.00 0.00 H new ATOM 0 HZ1 LYS H 10 7.239 -3.074 -10.076 1.00 0.00 H new ATOM 0 HZ2 LYS H 10 8.640 -2.297 -9.513 1.00 0.00 H new ATOM 0 HZ3 LYS H 10 8.537 -3.992 -9.478 1.00 0.00 H new ATOM 179 N GLU H 11 11.265 -5.445 -4.325 1.00 0.00 N ATOM 180 CA GLU H 11 11.272 -6.824 -3.858 1.00 0.00 C ATOM 181 C GLU H 11 11.458 -6.877 -2.344 1.00 0.00 C ATOM 182 O GLU H 11 11.065 -5.956 -1.628 1.00 0.00 O ATOM 183 CB GLU H 11 12.401 -7.599 -4.543 1.00 0.00 C ATOM 184 CG GLU H 11 12.471 -7.212 -6.026 1.00 0.00 C ATOM 185 CD GLU H 11 13.318 -5.956 -6.203 1.00 0.00 C ATOM 186 OE1 GLU H 11 13.505 -5.249 -5.226 1.00 0.00 O ATOM 187 OE2 GLU H 11 13.766 -5.719 -7.312 1.00 0.00 O ATOM 0 H GLU H 11 12.033 -5.204 -4.952 1.00 0.00 H new ATOM 0 HA GLU H 11 10.314 -7.280 -4.109 1.00 0.00 H new ATOM 0 HB2 GLU H 11 13.351 -7.382 -4.056 1.00 0.00 H new ATOM 0 HB3 GLU H 11 12.230 -8.671 -4.445 1.00 0.00 H new ATOM 0 HG2 GLU H 11 12.898 -8.032 -6.604 1.00 0.00 H new ATOM 0 HG3 GLU H 11 11.466 -7.039 -6.412 1.00 0.00 H new ATOM 194 N LYS H 12 12.059 -7.961 -1.865 1.00 0.00 N ATOM 195 CA LYS H 12 12.292 -8.126 -0.437 1.00 0.00 C ATOM 196 C LYS H 12 13.347 -7.138 0.051 1.00 0.00 C ATOM 197 O LYS H 12 13.344 -6.015 -0.426 1.00 0.00 O ATOM 198 CB LYS H 12 12.753 -9.556 -0.153 1.00 0.00 C ATOM 199 CG LYS H 12 11.568 -10.514 -0.302 1.00 0.00 C ATOM 200 CD LYS H 12 12.013 -11.941 0.032 1.00 0.00 C ATOM 201 CE LYS H 12 13.059 -12.412 -0.984 1.00 0.00 C ATOM 202 NZ LYS H 12 13.041 -13.900 -1.059 1.00 0.00 N ATOM 203 OXT LYS H 12 14.143 -7.518 0.894 1.00 0.00 O ATOM 0 H LYS H 12 12.392 -8.734 -2.442 1.00 0.00 H new ATOM 0 HA LYS H 12 11.360 -7.931 0.094 1.00 0.00 H new ATOM 0 HB2 LYS H 12 13.550 -9.836 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS H 12 13.164 -9.623 0.854 1.00 0.00 H new ATOM 0 HG2 LYS H 12 10.757 -10.211 0.361 1.00 0.00 H new ATOM 0 HG3 LYS H 12 11.180 -10.472 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS H 12 12.430 -11.975 1.039 1.00 0.00 H new ATOM 0 HD3 LYS H 12 11.154 -12.612 0.020 1.00 0.00 H new ATOM 0 HE2 LYS H 12 12.848 -11.985 -1.964 1.00 0.00 H new ATOM 0 HE3 LYS H 12 14.049 -12.064 -0.691 1.00 0.00 H new ATOM 0 HZ1 LYS H 12 13.750 -14.221 -1.748 1.00 0.00 H new ATOM 0 HZ2 LYS H 12 13.262 -14.297 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS H 12 12.098 -14.221 -1.358 1.00 0.00 H new TER 217 LYS H 12