USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 125 hydrogens (2 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 Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 7 HIS : no HD1:sc= -0.228 K(o=-0.23,f=-1.3) USER MOD Single : A 1 TRP N :NH3+ -166:sc= -0.0943 (180deg=-0.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.474 K(o=0.47,f=-2.6!) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.526 F(o=-1.1,f=-0.53) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.00476 X(o=0.0048,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.408 0.440 -0.898 1.00 0.00 N ATOM 2 CA TRP A 1 2.613 0.982 0.218 1.00 0.00 C ATOM 3 C TRP A 1 1.547 1.953 -0.284 1.00 0.00 C ATOM 4 O TRP A 1 0.673 2.346 0.488 1.00 0.00 O ATOM 5 CB TRP A 1 3.521 1.689 1.228 1.00 0.00 C ATOM 6 CG TRP A 1 4.089 3.003 0.785 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.266 3.187 0.151 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.477 4.328 0.873 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.435 4.525 -0.136 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.356 5.278 0.283 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.269 4.820 1.400 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.049 6.643 0.217 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.952 6.184 1.338 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.834 7.097 0.745 1.00 0.00 C ATOM 0 H1 TRP A 1 3.955 -0.381 -0.568 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.772 0.146 -1.666 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.059 1.172 -1.248 1.00 0.00 H new ATOM 0 HA TRP A 1 2.115 0.145 0.707 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.956 1.850 2.146 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.347 1.022 1.475 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.969 2.405 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.257 4.911 -0.601 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.573 4.134 1.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.741 7.337 -0.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.018 6.535 1.752 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.578 8.145 0.695 1.00 0.00 H new ATOM 27 N TYR A 2 1.600 2.356 -1.561 1.00 0.00 N ATOM 28 CA TYR A 2 0.718 3.387 -2.095 1.00 0.00 C ATOM 29 C TYR A 2 -0.792 3.156 -2.002 1.00 0.00 C ATOM 30 O TYR A 2 -1.566 4.086 -2.222 1.00 0.00 O ATOM 31 CB TYR A 2 1.168 3.854 -3.479 1.00 0.00 C ATOM 32 CG TYR A 2 2.356 4.787 -3.458 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.615 4.335 -3.883 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.197 6.107 -3.016 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.718 5.203 -3.864 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.289 6.984 -2.994 1.00 0.00 C ATOM 37 CZ TYR A 2 4.556 6.533 -3.416 1.00 0.00 C ATOM 38 OH TYR A 2 5.621 7.380 -3.398 1.00 0.00 O ATOM 0 H TYR A 2 2.254 1.975 -2.245 1.00 0.00 H new ATOM 0 HA TYR A 2 0.847 4.205 -1.386 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.416 2.981 -4.083 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.334 4.355 -3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.735 3.318 -4.225 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.226 6.450 -2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.687 4.855 -4.191 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.161 8.001 -2.655 1.00 0.00 H new ATOM 0 HH TYR A 2 5.337 8.256 -3.063 1.00 0.00 H new ATOM 48 N HIS A 3 -1.225 1.938 -1.679 1.00 0.00 N ATOM 49 CA HIS A 3 -2.639 1.642 -1.483 1.00 0.00 C ATOM 50 C HIS A 3 -3.135 2.249 -0.171 1.00 0.00 C ATOM 51 O HIS A 3 -4.342 2.391 0.026 1.00 0.00 O ATOM 52 CB HIS A 3 -2.857 0.127 -1.493 1.00 0.00 C ATOM 53 CG HIS A 3 -2.011 -0.615 -0.495 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.624 -0.759 -0.557 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.487 -1.281 0.597 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.299 -1.506 0.510 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.393 -1.834 1.219 1.00 0.00 N ATOM 0 H HIS A 3 -0.609 1.136 -1.547 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.211 2.085 -2.299 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.908 -0.081 -1.290 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.643 -0.255 -2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.518 -1.358 0.910 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.707 -1.804 0.765 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.409 -2.396 2.070 1.00 0.00 H new ATOM 65 N ARG A 4 -2.207 2.605 0.725 1.00 0.00 N ATOM 66 CA ARG A 4 -2.513 3.254 1.994 1.00 0.00 C ATOM 67 C ARG A 4 -2.408 4.774 1.894 1.00 0.00 C ATOM 68 O ARG A 4 -2.621 5.470 2.886 1.00 0.00 O ATOM 69 CB ARG A 4 -1.579 2.730 3.087 1.00 0.00 C ATOM 70 CG ARG A 4 -1.732 1.219 3.261 1.00 0.00 C ATOM 71 CD ARG A 4 -0.815 0.712 4.377 1.00 0.00 C ATOM 72 NE ARG A 4 -1.198 1.269 5.682 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.406 2.008 6.459 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.836 2.310 6.087 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.857 2.454 7.625 1.00 0.00 N ATOM 0 H ARG A 4 -1.210 2.446 0.582 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.544 3.013 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.546 2.967 2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.798 3.232 4.029 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.769 0.977 3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.491 0.713 2.326 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.857 -0.376 4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.217 0.983 4.153 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.141 1.075 6.019 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.197 1.975 5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.427 2.877 6.695 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.806 2.231 7.924 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.254 3.020 8.222 1.00 0.00 H new ATOM 89 N LEU A 5 -2.078 5.303 0.711 1.00 0.00 N ATOM 90 CA LEU A 5 -1.899 6.736 0.525 1.00 0.00 C ATOM 91 C LEU A 5 -3.162 7.506 0.911 1.00 0.00 C ATOM 92 O LEU A 5 -3.075 8.598 1.470 1.00 0.00 O ATOM 93 CB LEU A 5 -1.556 6.988 -0.946 1.00 0.00 C ATOM 94 CG LEU A 5 -1.472 8.480 -1.266 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.227 9.084 -0.622 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.387 8.676 -2.773 1.00 0.00 C ATOM 0 H LEU A 5 -1.930 4.751 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.093 7.087 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.605 6.512 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.312 6.523 -1.579 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.362 8.973 -0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.176 10.147 -0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.276 8.952 0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.661 8.585 -1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.327 9.741 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.499 8.174 -3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.274 8.254 -3.245 1.00 0.00 H new ATOM 108 N SER A 6 -4.331 6.937 0.621 1.00 0.00 N ATOM 109 CA SER A 6 -5.593 7.603 0.892 1.00 0.00 C ATOM 110 C SER A 6 -5.858 7.696 2.392 1.00 0.00 C ATOM 111 O SER A 6 -6.669 8.516 2.819 1.00 0.00 O ATOM 112 CB SER A 6 -6.717 6.845 0.184 1.00 0.00 C ATOM 113 OG SER A 6 -6.842 5.539 0.706 1.00 0.00 O ATOM 0 H SER A 6 -4.425 6.014 0.197 1.00 0.00 H new ATOM 0 HA SER A 6 -5.548 8.623 0.511 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.658 7.382 0.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.513 6.797 -0.886 1.00 0.00 H new ATOM 0 HG SER A 6 -7.567 5.069 0.243 1.00 0.00 H new ATOM 119 N HIS A 7 -5.186 6.871 3.202 1.00 0.00 N ATOM 120 CA HIS A 7 -5.345 6.909 4.649 1.00 0.00 C ATOM 121 C HIS A 7 -4.508 8.036 5.240 1.00 0.00 C ATOM 122 O HIS A 7 -4.908 8.644 6.229 1.00 0.00 O ATOM 123 CB HIS A 7 -4.940 5.563 5.252 1.00 0.00 C ATOM 124 CG HIS A 7 -5.747 4.416 4.707 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.741 3.975 3.379 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.581 3.622 5.442 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.588 2.938 3.346 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.104 2.701 4.566 1.00 0.00 N ATOM 0 H HIS A 7 -4.525 6.168 2.872 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.392 7.097 4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.883 5.384 5.054 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.060 5.604 6.335 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.788 3.702 6.499 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.825 2.369 2.459 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.769 1.964 4.800 1.00 0.00 H new ATOM 136 N LEU A 8 -3.352 8.323 4.632 1.00 0.00 N ATOM 137 CA LEU A 8 -2.494 9.409 5.084 1.00 0.00 C ATOM 138 C LEU A 8 -3.135 10.741 4.711 1.00 0.00 C ATOM 139 O LEU A 8 -3.192 11.651 5.540 1.00 0.00 O ATOM 140 CB LEU A 8 -1.118 9.309 4.418 1.00 0.00 C ATOM 141 CG LEU A 8 -0.171 8.340 5.131 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.584 6.880 4.945 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.221 8.541 4.543 1.00 0.00 C ATOM 0 H LEU A 8 -2.994 7.814 3.824 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.372 9.341 6.165 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.245 8.988 3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.662 10.299 4.391 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.198 8.549 6.200 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.119 6.233 5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.585 6.731 5.349 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.581 6.633 3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.923 7.864 5.030 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.198 8.332 3.473 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.539 9.571 4.705 1.00 0.00 H new ATOM 155 N HIS A 9 -3.618 10.872 3.471 1.00 0.00 N ATOM 156 CA HIS A 9 -4.251 12.108 3.030 1.00 0.00 C ATOM 157 C HIS A 9 -5.619 12.324 3.680 1.00 0.00 C ATOM 158 O HIS A 9 -6.143 13.438 3.641 1.00 0.00 O ATOM 159 CB HIS A 9 -4.345 12.122 1.502 1.00 0.00 C ATOM 160 CG HIS A 9 -3.011 12.411 0.869 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.751 13.429 -0.001 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.846 11.664 1.060 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.419 13.329 -0.335 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.908 12.268 0.314 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.581 10.139 2.763 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.628 12.942 3.353 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.714 11.159 1.151 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.068 12.875 1.188 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.726 10.786 1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.880 13.987 -1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.063 11.963 0.248 1.00 0.00 H new ATOM 172 N SER A 10 -6.202 11.285 4.280 1.00 0.00 N ATOM 173 CA SER A 10 -7.442 11.426 5.032 1.00 0.00 C ATOM 174 C SER A 10 -7.160 12.007 6.415 1.00 0.00 C ATOM 175 O SER A 10 -7.987 12.740 6.957 1.00 0.00 O ATOM 176 CB SER A 10 -8.123 10.065 5.144 1.00 0.00 C ATOM 177 OG SER A 10 -9.303 10.167 5.914 1.00 0.00 O ATOM 0 H SER A 10 -5.831 10.335 4.257 1.00 0.00 H new ATOM 0 HA SER A 10 -8.108 12.113 4.509 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.361 9.688 4.150 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.443 9.347 5.603 1.00 0.00 H new ATOM 0 HG SER A 10 -9.730 9.287 5.976 1.00 0.00 H new ATOM 183 N ARG A 11 -5.995 11.684 6.987 1.00 0.00 N ATOM 184 CA ARG A 11 -5.569 12.198 8.287 1.00 0.00 C ATOM 185 C ARG A 11 -4.939 13.584 8.162 1.00 0.00 C ATOM 186 O ARG A 11 -4.741 14.259 9.171 1.00 0.00 O ATOM 187 CB ARG A 11 -4.593 11.207 8.930 1.00 0.00 C ATOM 188 CG ARG A 11 -5.258 9.879 9.296 1.00 0.00 C ATOM 189 CD ARG A 11 -6.316 10.069 10.384 1.00 0.00 C ATOM 190 NE ARG A 11 -6.900 8.780 10.778 1.00 0.00 N ATOM 191 CZ ARG A 11 -6.464 8.026 11.792 1.00 0.00 C ATOM 192 NH1 ARG A 11 -5.430 8.411 12.534 1.00 0.00 N ATOM 193 NH2 ARG A 11 -7.069 6.874 12.070 1.00 0.00 N ATOM 0 H ARG A 11 -5.319 11.054 6.555 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.446 12.303 8.926 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.768 11.019 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.165 11.654 9.827 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.719 9.444 8.409 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.502 9.174 9.640 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.867 10.550 11.253 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.101 10.733 10.022 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.695 8.436 10.239 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.958 9.293 12.333 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.109 7.825 13.304 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.864 6.567 11.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.737 6.297 12.843 1.00 0.00 H new ATOM 207 N LEU A 12 -4.624 14.011 6.936 1.00 0.00 N ATOM 208 CA LEU A 12 -4.081 15.335 6.676 1.00 0.00 C ATOM 209 C LEU A 12 -5.156 16.405 6.882 1.00 0.00 C ATOM 210 O LEU A 12 -4.841 17.562 7.165 1.00 0.00 O ATOM 211 CB LEU A 12 -3.580 15.362 5.228 1.00 0.00 C ATOM 212 CG LEU A 12 -3.112 16.749 4.767 1.00 0.00 C ATOM 213 CD1 LEU A 12 -1.824 17.151 5.484 1.00 0.00 C ATOM 214 CD2 LEU A 12 -2.873 16.716 3.263 1.00 0.00 C ATOM 0 H LEU A 12 -4.741 13.442 6.098 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.264 15.546 7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.756 14.656 5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.378 15.019 4.569 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.881 17.482 5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.510 18.137 5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.000 17.178 6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.042 16.424 5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.540 17.698 2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.108 15.974 3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.800 16.452 2.753 1.00 0.00 H new ATOM 226 N GLN A 13 -6.426 16.020 6.741 1.00 0.00 N ATOM 227 CA GLN A 13 -7.549 16.943 6.815 1.00 0.00 C ATOM 228 C GLN A 13 -7.677 17.546 8.216 1.00 0.00 C ATOM 229 O GLN A 13 -7.182 16.980 9.190 1.00 0.00 O ATOM 230 CB GLN A 13 -8.836 16.215 6.423 1.00 0.00 C ATOM 231 CG GLN A 13 -8.762 15.703 4.982 1.00 0.00 C ATOM 232 CD GLN A 13 -9.995 14.888 4.608 1.00 0.00 C ATOM 233 OE1 GLN A 13 -10.628 15.137 3.585 1.00 0.00 O ATOM 234 NE2 GLN A 13 -10.354 13.904 5.432 1.00 0.00 N ATOM 0 H GLN A 13 -6.701 15.052 6.571 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.373 17.763 6.119 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.006 15.379 7.101 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.686 16.889 6.530 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.664 16.548 4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.869 15.089 4.859 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.809 13.720 6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.173 13.335 5.220 1.00 0.00 H new ATOM 243 N ASP A 14 -8.344 18.698 8.314 1.00 0.00 N ATOM 244 CA ASP A 14 -8.547 19.385 9.584 1.00 0.00 C ATOM 245 C ASP A 14 -9.632 18.659 10.392 1.00 0.00 C ATOM 246 O ASP A 14 -9.832 18.952 11.571 1.00 0.00 O ATOM 247 CB ASP A 14 -8.986 20.820 9.273 1.00 0.00 C ATOM 248 CG ASP A 14 -9.014 21.709 10.512 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.340 21.360 11.505 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.718 22.740 10.452 1.00 0.00 O ATOM 0 H ASP A 14 -8.757 19.178 7.514 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.630 19.393 10.172 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.308 21.251 8.537 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.978 20.802 8.821 1.00 0.00 H new HETATM 255 N NH2 A 15 -10.339 17.709 9.779 1.00 0.00 N TER 258 NH2 A 15