USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 1 ALA N :NH3+ -117:sc= 0.0987 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0369) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.151 6.993 -6.155 1.00 0.00 N ATOM 2 CA ALA A 1 11.710 6.715 -4.836 1.00 0.00 C ATOM 3 C ALA A 1 10.618 6.540 -3.808 1.00 0.00 C ATOM 4 O ALA A 1 9.420 6.695 -4.088 1.00 0.00 O ATOM 5 CB ALA A 1 12.676 7.862 -4.489 1.00 0.00 C ATOM 0 H1 ALA A 1 11.406 6.225 -6.809 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.115 7.060 -6.086 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.533 7.892 -6.511 1.00 0.00 H new ATOM 0 HA ALA A 1 12.260 5.774 -4.839 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.113 7.685 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.469 7.908 -5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.131 8.806 -4.479 1.00 0.00 H new ATOM 13 N LEU A 2 11.015 6.197 -2.597 1.00 0.00 N ATOM 14 CA LEU A 2 10.068 5.884 -1.527 1.00 0.00 C ATOM 15 C LEU A 2 9.055 4.866 -2.002 1.00 0.00 C ATOM 16 O LEU A 2 7.862 4.899 -1.672 1.00 0.00 O ATOM 17 CB LEU A 2 9.397 7.184 -1.002 1.00 0.00 C ATOM 18 CG LEU A 2 10.326 8.332 -0.521 1.00 0.00 C ATOM 19 CD1 LEU A 2 9.992 9.632 -1.264 1.00 0.00 C ATOM 20 CD2 LEU A 2 10.246 8.566 0.996 1.00 0.00 C ATOM 0 H LEU A 2 11.995 6.126 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 2 10.605 5.438 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.761 7.577 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.742 6.913 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 2 11.347 8.026 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.650 10.429 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.132 9.485 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.956 9.907 -1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.916 9.379 1.275 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.224 8.828 1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.541 7.657 1.520 1.00 0.00 H new ATOM 32 N ASP A 3 9.538 3.916 -2.786 1.00 0.00 N ATOM 33 CA ASP A 3 8.689 2.899 -3.399 1.00 0.00 C ATOM 34 C ASP A 3 8.394 1.748 -2.466 1.00 0.00 C ATOM 35 O ASP A 3 7.491 0.928 -2.721 1.00 0.00 O ATOM 36 CB ASP A 3 9.333 2.404 -4.725 1.00 0.00 C ATOM 37 CG ASP A 3 8.613 2.790 -6.025 1.00 0.00 C ATOM 38 OD1 ASP A 3 8.525 4.143 -6.200 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.153 1.967 -6.802 1.00 0.00 O ATOM 0 H ASP A 3 10.527 3.825 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 3 7.727 3.360 -3.621 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.352 2.788 -4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.404 1.317 -4.684 1.00 0.00 H new ATOM 44 N LYS A 4 9.141 1.633 -1.386 1.00 0.00 N ATOM 45 CA LYS A 4 8.878 0.621 -0.366 1.00 0.00 C ATOM 46 C LYS A 4 7.716 1.028 0.509 1.00 0.00 C ATOM 47 O LYS A 4 6.938 0.197 1.000 1.00 0.00 O ATOM 48 CB LYS A 4 10.164 0.404 0.479 1.00 0.00 C ATOM 49 CG LYS A 4 11.024 -0.791 -0.003 1.00 0.00 C ATOM 50 CD LYS A 4 10.810 -2.095 0.770 1.00 0.00 C ATOM 51 CE LYS A 4 12.050 -2.986 0.611 1.00 0.00 C ATOM 52 NZ LYS A 4 13.087 -2.555 1.565 1.00 0.00 N ATOM 0 H LYS A 4 9.943 2.230 -1.186 1.00 0.00 H new ATOM 0 HA LYS A 4 8.606 -0.317 -0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.767 1.311 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.883 0.243 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.810 -0.971 -1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.076 -0.514 0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.633 -1.882 1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.926 -2.612 0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.787 -4.029 0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.429 -2.922 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.027 -2.784 1.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.015 -1.528 1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.952 -3.048 2.471 1.00 0.00 H new ATOM 66 N LEU A 5 7.579 2.324 0.721 1.00 0.00 N ATOM 67 CA LEU A 5 6.503 2.864 1.548 1.00 0.00 C ATOM 68 C LEU A 5 5.213 2.970 0.770 1.00 0.00 C ATOM 69 O LEU A 5 4.106 2.886 1.324 1.00 0.00 O ATOM 70 CB LEU A 5 6.910 4.246 2.135 1.00 0.00 C ATOM 71 CG LEU A 5 7.495 4.285 3.573 1.00 0.00 C ATOM 72 CD1 LEU A 5 6.644 3.419 4.513 1.00 0.00 C ATOM 73 CD2 LEU A 5 8.961 3.825 3.631 1.00 0.00 C ATOM 0 H LEU A 5 8.202 3.031 0.331 1.00 0.00 H new ATOM 0 HA LEU A 5 6.334 2.173 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.645 4.690 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.030 4.889 2.115 1.00 0.00 H new ATOM 0 HG LEU A 5 7.469 5.326 3.896 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.063 3.454 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.622 3.799 4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.641 2.389 4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.317 3.873 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.035 2.800 3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.572 4.476 3.005 1.00 0.00 H new ATOM 85 N LYS A 6 5.327 3.178 -0.528 1.00 0.00 N ATOM 86 CA LYS A 6 4.157 3.240 -1.404 1.00 0.00 C ATOM 87 C LYS A 6 3.548 1.874 -1.615 1.00 0.00 C ATOM 88 O LYS A 6 2.321 1.700 -1.649 1.00 0.00 O ATOM 89 CB LYS A 6 4.575 3.875 -2.759 1.00 0.00 C ATOM 90 CG LYS A 6 5.144 5.309 -2.610 1.00 0.00 C ATOM 91 CD LYS A 6 6.134 5.725 -3.702 1.00 0.00 C ATOM 92 CE LYS A 6 5.610 6.981 -4.409 1.00 0.00 C ATOM 93 NZ LYS A 6 5.632 6.767 -5.867 1.00 0.00 N ATOM 0 H LYS A 6 6.218 3.308 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 6 3.394 3.857 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.324 3.241 -3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.711 3.901 -3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.314 6.015 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.638 5.390 -1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.113 5.921 -3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.262 4.916 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.595 7.201 -4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.225 7.842 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.277 7.618 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.607 6.576 -6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.028 5.956 -6.108 1.00 0.00 H new ATOM 107 N GLU A 7 4.402 0.877 -1.747 1.00 0.00 N ATOM 108 CA GLU A 7 3.956 -0.514 -1.817 1.00 0.00 C ATOM 109 C GLU A 7 3.101 -0.839 -0.610 1.00 0.00 C ATOM 110 O GLU A 7 2.111 -1.579 -0.662 1.00 0.00 O ATOM 111 CB GLU A 7 5.214 -1.424 -1.863 1.00 0.00 C ATOM 112 CG GLU A 7 5.468 -2.369 -0.642 1.00 0.00 C ATOM 113 CD GLU A 7 6.454 -3.527 -0.811 1.00 0.00 C ATOM 114 OE1 GLU A 7 7.429 -3.469 -1.548 1.00 0.00 O ATOM 115 OE2 GLU A 7 6.144 -4.625 -0.067 1.00 0.00 O ATOM 0 H GLU A 7 5.413 0.998 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 7 3.353 -0.679 -2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.149 -2.042 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.088 -0.784 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.817 -1.754 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.508 -2.791 -0.343 1.00 0.00 H new ATOM 122 N PHE A 8 3.503 -0.283 0.524 1.00 0.00 N ATOM 123 CA PHE A 8 2.865 -0.576 1.804 1.00 0.00 C ATOM 124 C PHE A 8 1.448 -0.055 1.843 1.00 0.00 C ATOM 125 O PHE A 8 0.532 -0.685 2.389 1.00 0.00 O ATOM 126 CB PHE A 8 3.670 0.091 2.963 1.00 0.00 C ATOM 127 CG PHE A 8 3.179 -0.185 4.392 1.00 0.00 C ATOM 128 CD1 PHE A 8 2.642 -1.437 4.711 1.00 0.00 C ATOM 129 CD2 PHE A 8 3.205 0.820 5.363 1.00 0.00 C ATOM 130 CE1 PHE A 8 2.155 -1.687 5.989 1.00 0.00 C ATOM 131 CE2 PHE A 8 2.714 0.569 6.642 1.00 0.00 C ATOM 132 CZ PHE A 8 2.193 -0.684 6.956 1.00 0.00 C ATOM 0 H PHE A 8 4.276 0.380 0.585 1.00 0.00 H new ATOM 0 HA PHE A 8 2.849 -1.659 1.925 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.707 -0.237 2.890 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.665 1.169 2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.606 -2.213 3.961 1.00 0.00 H new ATOM 0 HD2 PHE A 8 3.607 1.793 5.121 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.748 -2.657 6.232 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.737 1.347 7.391 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.818 -0.879 7.950 1.00 0.00 H new ATOM 142 N GLY A 9 1.254 1.128 1.288 1.00 0.00 N ATOM 143 CA GLY A 9 -0.064 1.754 1.237 1.00 0.00 C ATOM 144 C GLY A 9 -1.017 1.032 0.313 1.00 0.00 C ATOM 145 O GLY A 9 -2.248 1.176 0.415 1.00 0.00 O ATOM 0 H GLY A 9 1.997 1.682 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.488 1.781 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.042 2.788 0.908 1.00 0.00 H new ATOM 149 N ASN A 10 -0.487 0.266 -0.620 1.00 0.00 N ATOM 150 CA ASN A 10 -1.298 -0.569 -1.504 1.00 0.00 C ATOM 151 C ASN A 10 -1.803 -1.816 -0.817 1.00 0.00 C ATOM 152 O ASN A 10 -2.756 -2.468 -1.277 1.00 0.00 O ATOM 153 CB ASN A 10 -0.450 -0.944 -2.758 1.00 0.00 C ATOM 154 CG ASN A 10 -1.175 -1.646 -3.910 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.305 -2.861 -3.956 1.00 0.00 O ATOM 156 ND2 ASN A 10 -1.671 -0.921 -4.876 1.00 0.00 N ATOM 0 H ASN A 10 0.516 0.200 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.179 0.001 -1.799 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.002 -0.030 -3.148 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.368 -1.586 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.157 -1.370 -5.652 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.572 0.094 -4.854 1.00 0.00 H new ATOM 163 N THR A 11 -1.169 -2.197 0.274 1.00 0.00 N ATOM 164 CA THR A 11 -1.633 -3.301 1.110 1.00 0.00 C ATOM 165 C THR A 11 -2.803 -2.867 1.964 1.00 0.00 C ATOM 166 O THR A 11 -3.823 -3.556 2.089 1.00 0.00 O ATOM 167 CB THR A 11 -0.467 -3.817 2.019 1.00 0.00 C ATOM 168 OG1 THR A 11 0.281 -4.831 1.362 1.00 0.00 O ATOM 169 CG2 THR A 11 -0.885 -4.459 3.362 1.00 0.00 C ATOM 0 H THR A 11 -0.315 -1.753 0.612 1.00 0.00 H new ATOM 0 HA THR A 11 -1.961 -4.112 0.459 1.00 0.00 H new ATOM 0 HB THR A 11 0.092 -2.903 2.218 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.004 -5.136 1.949 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.005 -4.778 3.905 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.433 -3.730 3.959 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.522 -5.322 3.170 1.00 0.00 H new ATOM 177 N LEU A 12 -2.651 -1.719 2.599 1.00 0.00 N ATOM 178 CA LEU A 12 -3.722 -1.097 3.372 1.00 0.00 C ATOM 179 C LEU A 12 -5.001 -0.970 2.576 1.00 0.00 C ATOM 180 O LEU A 12 -6.097 -1.313 3.046 1.00 0.00 O ATOM 181 CB LEU A 12 -3.265 0.298 3.895 1.00 0.00 C ATOM 182 CG LEU A 12 -4.275 1.136 4.724 1.00 0.00 C ATOM 183 CD1 LEU A 12 -3.618 1.849 5.918 1.00 0.00 C ATOM 184 CD2 LEU A 12 -4.968 2.168 3.824 1.00 0.00 C ATOM 0 H LEU A 12 -1.781 -1.187 2.596 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.935 -1.748 4.220 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.375 0.149 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.965 0.895 3.034 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.008 0.438 5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.372 2.419 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.173 1.109 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.843 2.524 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.674 2.750 4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.221 2.834 3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.502 1.654 3.025 1.00 0.00 H new ATOM 196 N GLU A 13 -4.892 -0.450 1.368 1.00 0.00 N ATOM 197 CA GLU A 13 -6.056 -0.225 0.513 1.00 0.00 C ATOM 198 C GLU A 13 -6.697 -1.541 0.137 1.00 0.00 C ATOM 199 O GLU A 13 -7.905 -1.765 0.300 1.00 0.00 O ATOM 200 CB GLU A 13 -5.600 0.561 -0.747 1.00 0.00 C ATOM 201 CG GLU A 13 -5.310 2.089 -0.574 1.00 0.00 C ATOM 202 CD GLU A 13 -4.013 2.654 -1.159 1.00 0.00 C ATOM 203 OE1 GLU A 13 -3.508 2.232 -2.191 1.00 0.00 O ATOM 204 OE2 GLU A 13 -3.478 3.670 -0.426 1.00 0.00 O ATOM 0 H GLU A 13 -4.005 -0.172 0.949 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.805 0.359 1.048 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.696 0.088 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.369 0.448 -1.511 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.141 2.637 -1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.317 2.310 0.493 1.00 0.00 H new ATOM 211 N ASP A 14 -5.889 -2.437 -0.400 1.00 0.00 N ATOM 212 CA ASP A 14 -6.311 -3.804 -0.685 1.00 0.00 C ATOM 213 C ASP A 14 -7.029 -4.424 0.492 1.00 0.00 C ATOM 214 O ASP A 14 -7.891 -5.308 0.331 1.00 0.00 O ATOM 215 CB ASP A 14 -5.088 -4.654 -1.134 1.00 0.00 C ATOM 216 CG ASP A 14 -4.928 -4.893 -2.642 1.00 0.00 C ATOM 217 OD1 ASP A 14 -5.523 -5.777 -3.243 1.00 0.00 O ATOM 218 OD2 ASP A 14 -4.077 -4.003 -3.235 1.00 0.00 O ATOM 0 H ASP A 14 -4.920 -2.241 -0.652 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.029 -3.781 -1.505 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.184 -4.167 -0.769 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.149 -5.624 -0.641 1.00 0.00 H new ATOM 223 N LYS A 15 -6.715 -3.978 1.693 1.00 0.00 N ATOM 224 CA LYS A 15 -7.257 -4.578 2.910 1.00 0.00 C ATOM 225 C LYS A 15 -8.762 -4.477 2.948 1.00 0.00 C ATOM 226 O LYS A 15 -9.478 -5.448 3.235 1.00 0.00 O ATOM 227 CB LYS A 15 -6.626 -3.893 4.155 1.00 0.00 C ATOM 228 CG LYS A 15 -5.507 -4.737 4.816 1.00 0.00 C ATOM 229 CD LYS A 15 -6.001 -5.797 5.805 1.00 0.00 C ATOM 230 CE LYS A 15 -4.857 -6.181 6.752 1.00 0.00 C ATOM 231 NZ LYS A 15 -5.248 -7.366 7.536 1.00 0.00 N ATOM 0 H LYS A 15 -6.082 -3.195 1.859 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.002 -5.638 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.217 -2.926 3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.407 -3.699 4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.933 -5.231 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.824 -4.065 5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.847 -5.412 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.353 -6.677 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.953 -6.391 6.181 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.627 -5.350 7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.474 -7.628 8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.100 -7.149 8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.446 -8.158 6.892 1.00 0.00 H new ATOM 245 N ALA A 16 -9.272 -3.290 2.675 1.00 0.00 N ATOM 246 CA ALA A 16 -10.707 -3.028 2.767 1.00 0.00 C ATOM 247 C ALA A 16 -11.208 -2.320 1.528 1.00 0.00 C ATOM 248 O ALA A 16 -12.025 -1.390 1.579 1.00 0.00 O ATOM 249 CB ALA A 16 -10.961 -2.232 4.057 1.00 0.00 C ATOM 0 H ALA A 16 -8.716 -2.485 2.386 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.268 -3.961 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.026 -2.022 4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.629 -2.815 4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.408 -1.293 4.020 1.00 0.00 H new ATOM 255 N ARG A 17 -10.729 -2.773 0.381 1.00 0.00 N ATOM 256 CA ARG A 17 -11.209 -2.278 -0.906 1.00 0.00 C ATOM 257 C ARG A 17 -12.523 -2.928 -1.274 1.00 0.00 C ATOM 258 O ARG A 17 -13.477 -2.275 -1.717 1.00 0.00 O ATOM 259 CB ARG A 17 -10.128 -2.534 -1.992 1.00 0.00 C ATOM 260 CG ARG A 17 -10.495 -2.026 -3.412 1.00 0.00 C ATOM 261 CD ARG A 17 -10.716 -0.508 -3.460 1.00 0.00 C ATOM 262 NE ARG A 17 -12.043 -0.249 -4.074 1.00 0.00 N ATOM 263 CZ ARG A 17 -12.248 0.313 -5.257 1.00 0.00 C ATOM 264 NH1 ARG A 17 -11.302 0.721 -6.050 1.00 0.00 N ATOM 265 NH2 ARG A 17 -13.467 0.461 -5.641 1.00 0.00 N ATOM 0 H ARG A 17 -10.004 -3.487 0.311 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.387 -1.205 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.200 -2.056 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.933 -3.605 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.699 -2.295 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.399 -2.531 -3.752 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.673 -0.086 -2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.929 -0.028 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.867 -0.527 -3.540 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.325 0.617 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.536 1.145 -6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.232 0.150 -5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.669 0.889 -6.545 1.00 0.00 H new ATOM 279 N GLU A 18 -12.598 -4.230 -1.071 1.00 0.00 N ATOM 280 CA GLU A 18 -13.774 -5.017 -1.430 1.00 0.00 C ATOM 281 C GLU A 18 -14.258 -4.684 -2.822 1.00 0.00 C ATOM 282 O GLU A 18 -15.294 -3.979 -3.025 1.00 0.00 O ATOM 283 CB GLU A 18 -14.880 -4.757 -0.369 1.00 0.00 C ATOM 284 CG GLU A 18 -14.678 -3.548 0.604 1.00 0.00 C ATOM 285 CD GLU A 18 -15.408 -3.571 1.950 1.00 0.00 C ATOM 286 OE1 GLU A 18 -16.765 -3.559 1.838 1.00 0.00 O ATOM 287 OE2 GLU A 18 -14.822 -3.599 3.025 1.00 0.00 O ATOM 288 OXT GLU A 18 -13.564 -5.152 -3.778 1.00 0.00 O ATOM 0 H GLU A 18 -11.846 -4.777 -0.652 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.515 -6.076 -1.438 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -15.823 -4.611 -0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.987 -5.659 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.611 -3.458 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -14.980 -2.643 0.077 1.00 0.00 H new TER 295 GLU A 18