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 Single : A 1 TRP N :NH3+ -166:sc= -0.0925 (180deg=-0.101) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.493 K(o=0.49,f=-2.8!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.197 K(o=-0.2,f=-1.6) USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.463 F(o=-1,f=-0.46) USER MOD Single : A 10 SER OG : rot 79:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= 0.381 K(o=0.38,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.538 0.567 -0.960 1.00 0.00 N ATOM 2 CA TRP A 1 2.684 1.008 0.161 1.00 0.00 C ATOM 3 C TRP A 1 1.618 2.002 -0.304 1.00 0.00 C ATOM 4 O TRP A 1 0.707 2.313 0.460 1.00 0.00 O ATOM 5 CB TRP A 1 3.528 1.649 1.267 1.00 0.00 C ATOM 6 CG TRP A 1 4.136 2.977 0.933 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.357 3.180 0.391 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.531 4.304 1.049 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.562 4.530 0.193 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.462 5.271 0.579 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.295 4.785 1.518 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.179 6.642 0.572 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.996 6.158 1.509 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.936 7.086 1.039 1.00 0.00 C ATOM 0 H1 TRP A 1 4.086 -0.269 -0.671 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.941 0.325 -1.777 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.189 1.334 -1.223 1.00 0.00 H new ATOM 0 HA TRP A 1 2.186 0.122 0.554 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.903 1.768 2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.329 0.960 1.533 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.066 2.402 0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.418 4.931 -0.190 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.562 4.086 1.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.911 7.349 0.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.036 6.501 1.866 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.702 8.140 1.037 1.00 0.00 H new ATOM 27 N TYR A 2 1.716 2.508 -1.539 1.00 0.00 N ATOM 28 CA TYR A 2 0.837 3.565 -2.030 1.00 0.00 C ATOM 29 C TYR A 2 -0.673 3.317 -2.012 1.00 0.00 C ATOM 30 O TYR A 2 -1.449 4.244 -2.233 1.00 0.00 O ATOM 31 CB TYR A 2 1.326 4.128 -3.366 1.00 0.00 C ATOM 32 CG TYR A 2 2.511 5.061 -3.244 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.781 4.642 -3.672 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.339 6.344 -2.703 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.881 5.506 -3.563 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.433 7.214 -2.594 1.00 0.00 C ATOM 37 CZ TYR A 2 4.709 6.796 -3.023 1.00 0.00 C ATOM 38 OH TYR A 2 5.773 7.642 -2.920 1.00 0.00 O ATOM 0 H TYR A 2 2.406 2.194 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 2 0.933 4.328 -1.257 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.595 3.299 -4.021 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.505 4.661 -3.846 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.911 3.653 -4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.362 6.662 -2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.858 5.183 -3.892 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.298 8.203 -2.182 1.00 0.00 H new ATOM 0 HH TYR A 2 5.479 8.491 -2.528 1.00 0.00 H new ATOM 48 N HIS A 3 -1.102 2.078 -1.752 1.00 0.00 N ATOM 49 CA HIS A 3 -2.519 1.767 -1.616 1.00 0.00 C ATOM 50 C HIS A 3 -3.064 2.321 -0.298 1.00 0.00 C ATOM 51 O HIS A 3 -4.276 2.456 -0.143 1.00 0.00 O ATOM 52 CB HIS A 3 -2.714 0.252 -1.682 1.00 0.00 C ATOM 53 CG HIS A 3 -1.876 -0.506 -0.685 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.485 -0.643 -0.733 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.361 -1.198 0.388 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.169 -1.418 0.321 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.271 -1.763 1.011 1.00 0.00 N ATOM 0 H HIS A 3 -0.483 1.276 -1.632 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.069 2.235 -2.432 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.765 0.021 -1.511 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.471 -0.094 -2.687 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.395 -1.285 0.688 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.835 -1.722 0.578 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.295 -2.343 1.850 1.00 0.00 H new ATOM 65 N ARG A 4 -2.173 2.644 0.647 1.00 0.00 N ATOM 66 CA ARG A 4 -2.546 3.247 1.920 1.00 0.00 C ATOM 67 C ARG A 4 -2.436 4.770 1.876 1.00 0.00 C ATOM 68 O ARG A 4 -2.670 5.427 2.888 1.00 0.00 O ATOM 69 CB ARG A 4 -1.679 2.687 3.051 1.00 0.00 C ATOM 70 CG ARG A 4 -1.808 1.165 3.157 1.00 0.00 C ATOM 71 CD ARG A 4 -1.126 0.648 4.426 1.00 0.00 C ATOM 72 NE ARG A 4 0.310 0.956 4.437 1.00 0.00 N ATOM 73 CZ ARG A 4 0.893 1.844 5.250 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.178 2.555 6.119 1.00 0.00 N ATOM 75 NH2 ARG A 4 2.208 2.029 5.193 1.00 0.00 N ATOM 0 H ARG A 4 -1.170 2.491 0.544 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.589 2.993 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.636 2.953 2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.972 3.145 3.996 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.861 0.885 3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.360 0.696 2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.600 1.093 5.301 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.267 -0.430 4.501 1.00 0.00 H new ATOM 0 HE ARG A 4 0.906 0.457 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.833 2.427 6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.641 3.227 6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.770 1.495 4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.655 2.705 5.812 1.00 0.00 H new ATOM 89 N LEU A 5 -2.082 5.345 0.721 1.00 0.00 N ATOM 90 CA LEU A 5 -1.902 6.786 0.590 1.00 0.00 C ATOM 91 C LEU A 5 -3.188 7.527 0.961 1.00 0.00 C ATOM 92 O LEU A 5 -3.136 8.616 1.526 1.00 0.00 O ATOM 93 CB LEU A 5 -1.496 7.093 -0.853 1.00 0.00 C ATOM 94 CG LEU A 5 -1.292 8.589 -1.096 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.016 9.071 -0.411 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.176 8.843 -2.594 1.00 0.00 C ATOM 0 H LEU A 5 -1.915 4.825 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.122 7.125 1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.575 6.560 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.263 6.719 -1.531 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.144 9.131 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.114 10.138 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.089 8.893 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.840 8.527 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.030 9.908 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.326 8.289 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.089 8.513 -3.091 1.00 0.00 H new ATOM 108 N SER A 6 -4.345 6.939 0.645 1.00 0.00 N ATOM 109 CA SER A 6 -5.632 7.551 0.948 1.00 0.00 C ATOM 110 C SER A 6 -5.836 7.669 2.456 1.00 0.00 C ATOM 111 O SER A 6 -6.526 8.579 2.914 1.00 0.00 O ATOM 112 CB SER A 6 -6.740 6.708 0.318 1.00 0.00 C ATOM 113 OG SER A 6 -8.003 7.271 0.604 1.00 0.00 O ATOM 0 H SER A 6 -4.412 6.035 0.177 1.00 0.00 H new ATOM 0 HA SER A 6 -5.660 8.559 0.534 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.595 6.651 -0.761 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.693 5.688 0.700 1.00 0.00 H new ATOM 0 HG SER A 6 -8.705 6.724 0.194 1.00 0.00 H new ATOM 119 N HIS A 7 -5.239 6.765 3.239 1.00 0.00 N ATOM 120 CA HIS A 7 -5.375 6.788 4.688 1.00 0.00 C ATOM 121 C HIS A 7 -4.552 7.924 5.289 1.00 0.00 C ATOM 122 O HIS A 7 -4.960 8.512 6.289 1.00 0.00 O ATOM 123 CB HIS A 7 -4.939 5.440 5.266 1.00 0.00 C ATOM 124 CG HIS A 7 -5.733 4.284 4.727 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.717 3.842 3.403 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.557 3.480 5.459 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.551 2.791 3.369 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.063 2.545 4.586 1.00 0.00 N ATOM 0 H HIS A 7 -4.655 6.007 2.886 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.420 6.962 4.943 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.883 5.282 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.039 5.467 6.351 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.770 3.561 6.515 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.780 2.219 2.482 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.714 1.796 4.822 1.00 0.00 H new ATOM 136 N LEU A 8 -3.398 8.239 4.691 1.00 0.00 N ATOM 137 CA LEU A 8 -2.561 9.331 5.162 1.00 0.00 C ATOM 138 C LEU A 8 -3.207 10.663 4.787 1.00 0.00 C ATOM 139 O LEU A 8 -3.265 11.578 5.611 1.00 0.00 O ATOM 140 CB LEU A 8 -1.180 9.252 4.511 1.00 0.00 C ATOM 141 CG LEU A 8 -0.235 8.265 5.207 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.641 6.814 4.973 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.167 8.480 4.641 1.00 0.00 C ATOM 0 H LEU A 8 -3.027 7.747 3.878 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.457 9.255 6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.295 8.960 3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.727 10.243 4.516 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.274 8.449 6.281 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.058 6.153 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.646 6.650 5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.626 6.600 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.862 7.790 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.157 8.299 3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.484 9.505 4.833 1.00 0.00 H new ATOM 155 N HIS A 9 -3.696 10.776 3.550 1.00 0.00 N ATOM 156 CA HIS A 9 -4.318 12.006 3.085 1.00 0.00 C ATOM 157 C HIS A 9 -5.683 12.243 3.731 1.00 0.00 C ATOM 158 O HIS A 9 -6.204 13.358 3.671 1.00 0.00 O ATOM 159 CB HIS A 9 -4.401 11.992 1.559 1.00 0.00 C ATOM 160 CG HIS A 9 -3.072 12.295 0.920 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.857 13.235 -0.046 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.867 11.642 1.200 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.518 13.174 -0.354 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.955 12.221 0.406 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.671 10.028 2.857 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.694 12.846 3.392 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.750 11.015 1.224 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.138 12.725 1.229 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.551 13.859 -0.458 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.706 10.841 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.007 13.787 -1.082 1.00 0.00 H new ATOM 172 N SER A 10 -6.275 11.221 4.355 1.00 0.00 N ATOM 173 CA SER A 10 -7.501 11.395 5.124 1.00 0.00 C ATOM 174 C SER A 10 -7.192 11.970 6.504 1.00 0.00 C ATOM 175 O SER A 10 -8.042 12.631 7.097 1.00 0.00 O ATOM 176 CB SER A 10 -8.222 10.056 5.269 1.00 0.00 C ATOM 177 OG SER A 10 -8.691 9.621 4.010 1.00 0.00 O ATOM 0 H SER A 10 -5.921 10.265 4.340 1.00 0.00 H new ATOM 0 HA SER A 10 -8.146 12.094 4.592 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.545 9.313 5.691 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.057 10.156 5.962 1.00 0.00 H new ATOM 0 HG SER A 10 -7.951 9.227 3.504 1.00 0.00 H new ATOM 183 N ARG A 11 -5.978 11.725 7.010 1.00 0.00 N ATOM 184 CA ARG A 11 -5.533 12.251 8.295 1.00 0.00 C ATOM 185 C ARG A 11 -4.892 13.633 8.155 1.00 0.00 C ATOM 186 O ARG A 11 -4.662 14.311 9.154 1.00 0.00 O ATOM 187 CB ARG A 11 -4.554 11.261 8.938 1.00 0.00 C ATOM 188 CG ARG A 11 -5.278 9.973 9.334 1.00 0.00 C ATOM 189 CD ARG A 11 -4.280 8.976 9.912 1.00 0.00 C ATOM 190 NE ARG A 11 -4.949 7.726 10.297 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.259 7.386 11.550 1.00 0.00 C ATOM 192 NH1 ARG A 11 -4.996 8.197 12.572 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.846 6.216 11.787 1.00 0.00 N ATOM 0 H ARG A 11 -5.279 11.154 6.535 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.406 12.370 8.937 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.748 11.033 8.241 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.096 11.713 9.818 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.054 10.192 10.068 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.774 9.542 8.465 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.503 8.766 9.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.787 9.412 10.781 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.194 7.071 9.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.549 9.099 12.406 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.242 7.917 13.522 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.056 5.585 11.014 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.086 5.950 12.742 1.00 0.00 H new ATOM 207 N LEU A 12 -4.604 14.047 6.918 1.00 0.00 N ATOM 208 CA LEU A 12 -4.039 15.357 6.627 1.00 0.00 C ATOM 209 C LEU A 12 -5.090 16.457 6.787 1.00 0.00 C ATOM 210 O LEU A 12 -4.749 17.613 7.029 1.00 0.00 O ATOM 211 CB LEU A 12 -3.511 15.327 5.188 1.00 0.00 C ATOM 212 CG LEU A 12 -3.005 16.689 4.701 1.00 0.00 C ATOM 213 CD1 LEU A 12 -1.725 17.083 5.435 1.00 0.00 C ATOM 214 CD2 LEU A 12 -2.736 16.605 3.204 1.00 0.00 C ATOM 0 H LEU A 12 -4.759 13.475 6.088 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.233 15.578 7.327 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.701 14.601 5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.304 14.983 4.524 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.761 17.447 4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.383 18.053 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.923 17.143 6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.954 16.335 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.375 17.569 2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.983 15.841 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.657 16.345 2.683 1.00 0.00 H new ATOM 226 N GLN A 13 -6.366 16.093 6.653 1.00 0.00 N ATOM 227 CA GLN A 13 -7.455 17.052 6.669 1.00 0.00 C ATOM 228 C GLN A 13 -7.598 17.701 8.046 1.00 0.00 C ATOM 229 O GLN A 13 -7.118 17.171 9.048 1.00 0.00 O ATOM 230 CB GLN A 13 -8.761 16.357 6.270 1.00 0.00 C ATOM 231 CG GLN A 13 -8.621 15.604 4.940 1.00 0.00 C ATOM 232 CD GLN A 13 -8.157 16.511 3.803 1.00 0.00 C ATOM 233 OE1 GLN A 13 -8.454 17.704 3.769 1.00 0.00 O ATOM 234 NE2 GLN A 13 -7.417 15.949 2.852 1.00 0.00 N ATOM 0 H GLN A 13 -6.666 15.126 6.531 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.232 17.840 5.950 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.056 15.659 7.054 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.556 17.098 6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.911 14.786 5.062 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -9.579 15.157 4.676 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.186 14.957 2.905 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.081 16.510 2.069 1.00 0.00 H new ATOM 243 N ASP A 14 -8.265 18.856 8.096 1.00 0.00 N ATOM 244 CA ASP A 14 -8.478 19.604 9.327 1.00 0.00 C ATOM 245 C ASP A 14 -9.564 19.044 10.249 1.00 0.00 C ATOM 246 O ASP A 14 -9.830 19.602 11.313 1.00 0.00 O ATOM 247 CB ASP A 14 -8.663 21.107 9.058 1.00 0.00 C ATOM 248 CG ASP A 14 -9.612 21.419 7.905 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.627 22.603 7.493 1.00 0.00 O ATOM 250 OD2 ASP A 14 -10.312 20.497 7.435 1.00 0.00 O ATOM 0 H ASP A 14 -8.674 19.298 7.273 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.555 19.472 9.891 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.038 21.584 9.963 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.690 21.550 8.844 1.00 0.00 H new HETATM 255 N NH2 A 15 -10.200 17.939 9.855 1.00 0.00 N TER 258 NH2 A 15