USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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+ -164:sc= -0.0429 (180deg=-0.0555) 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=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.163 K(o=-0.16,f=-1.7) USER MOD Single : A 9 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.47) USER MOD Single : A 10 SER OG : rot 106:sc= 1.23 USER MOD Single : A 13 GLN : amide:sc= 0.19 K(o=0.19,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.622 0.853 -1.086 1.00 0.00 N ATOM 2 CA TRP A 1 2.789 1.320 0.038 1.00 0.00 C ATOM 3 C TRP A 1 1.703 2.285 -0.439 1.00 0.00 C ATOM 4 O TRP A 1 0.794 2.600 0.328 1.00 0.00 O ATOM 5 CB TRP A 1 3.651 2.002 1.101 1.00 0.00 C ATOM 6 CG TRP A 1 4.229 3.328 0.715 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.432 3.533 0.136 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.612 4.650 0.816 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.607 4.882 -0.107 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.509 5.618 0.289 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.381 5.126 1.306 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.205 6.983 0.244 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.063 6.495 1.271 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.972 7.421 0.745 1.00 0.00 C ATOM 0 H1 TRP A 1 4.161 0.013 -0.793 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.012 0.609 -1.892 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.281 1.607 -1.366 1.00 0.00 H new ATOM 0 HA TRP A 1 2.308 0.445 0.474 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.049 2.137 1.999 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.470 1.332 1.363 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.148 2.760 -0.101 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.445 5.284 -0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.668 4.427 1.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.910 7.688 -0.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.111 6.835 1.652 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.723 8.472 0.725 1.00 0.00 H new ATOM 27 N TYR A 2 1.773 2.765 -1.687 1.00 0.00 N ATOM 28 CA TYR A 2 0.868 3.793 -2.183 1.00 0.00 C ATOM 29 C TYR A 2 -0.635 3.520 -2.124 1.00 0.00 C ATOM 30 O TYR A 2 -1.434 4.440 -2.294 1.00 0.00 O ATOM 31 CB TYR A 2 1.317 4.326 -3.545 1.00 0.00 C ATOM 32 CG TYR A 2 2.484 5.284 -3.477 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.289 6.587 -2.999 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.760 4.869 -3.893 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.370 7.483 -2.934 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.842 5.760 -3.834 1.00 0.00 C ATOM 37 CZ TYR A 2 4.651 7.070 -3.353 1.00 0.00 C ATOM 38 OH TYR A 2 5.704 7.931 -3.293 1.00 0.00 O ATOM 0 H TYR A 2 2.458 2.449 -2.374 1.00 0.00 H new ATOM 0 HA TYR A 2 0.968 4.578 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.588 3.484 -4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.476 4.828 -4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.307 6.903 -2.680 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.908 3.864 -4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.219 8.486 -2.564 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.822 5.441 -4.158 1.00 0.00 H new ATOM 0 HH TYR A 2 6.512 7.483 -3.619 1.00 0.00 H new ATOM 48 N HIS A 3 -1.041 2.269 -1.884 1.00 0.00 N ATOM 49 CA HIS A 3 -2.449 1.935 -1.732 1.00 0.00 C ATOM 50 C HIS A 3 -2.984 2.454 -0.394 1.00 0.00 C ATOM 51 O HIS A 3 -4.194 2.562 -0.216 1.00 0.00 O ATOM 52 CB HIS A 3 -2.624 0.417 -1.834 1.00 0.00 C ATOM 53 CG HIS A 3 -1.765 -0.361 -0.872 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.372 -0.476 -0.935 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.228 -1.103 0.174 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.034 -1.278 0.089 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.126 -1.673 0.767 1.00 0.00 N ATOM 0 H HIS A 3 -0.408 1.474 -1.792 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.020 2.414 -2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.670 0.169 -1.655 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.391 0.102 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.258 -1.220 0.477 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.978 -1.566 0.334 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.135 -2.289 1.580 1.00 0.00 H new ATOM 65 N ARG A 4 -2.086 2.775 0.542 1.00 0.00 N ATOM 66 CA ARG A 4 -2.442 3.343 1.839 1.00 0.00 C ATOM 67 C ARG A 4 -2.386 4.868 1.832 1.00 0.00 C ATOM 68 O ARG A 4 -2.603 5.494 2.869 1.00 0.00 O ATOM 69 CB ARG A 4 -1.524 2.781 2.930 1.00 0.00 C ATOM 70 CG ARG A 4 -1.673 1.263 3.041 1.00 0.00 C ATOM 71 CD ARG A 4 -0.802 0.718 4.172 1.00 0.00 C ATOM 72 NE ARG A 4 -1.191 1.265 5.478 1.00 0.00 N ATOM 73 CZ ARG A 4 -2.181 0.789 6.238 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.904 -0.254 5.844 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.451 1.363 7.406 1.00 0.00 N ATOM 0 H ARG A 4 -1.082 2.645 0.416 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.472 3.058 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.488 3.033 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.764 3.245 3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.717 1.007 3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.390 0.795 2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.878 -0.369 4.197 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.242 0.960 3.974 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.667 2.066 5.830 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.706 -0.703 4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.657 -0.606 6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.903 2.164 7.719 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.206 1.002 7.989 1.00 0.00 H new ATOM 89 N LEU A 5 -2.101 5.481 0.679 1.00 0.00 N ATOM 90 CA LEU A 5 -1.972 6.931 0.588 1.00 0.00 C ATOM 91 C LEU A 5 -3.259 7.624 1.026 1.00 0.00 C ATOM 92 O LEU A 5 -3.216 8.697 1.625 1.00 0.00 O ATOM 93 CB LEU A 5 -1.623 7.289 -0.858 1.00 0.00 C ATOM 94 CG LEU A 5 -1.466 8.800 -1.057 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.183 9.289 -0.396 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.403 9.102 -2.549 1.00 0.00 C ATOM 0 H LEU A 5 -1.956 4.991 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.182 7.274 1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.697 6.789 -1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.403 6.916 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.317 9.309 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.084 10.364 -0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.218 9.072 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.672 8.781 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.291 10.176 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.551 8.584 -2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.321 8.763 -3.028 1.00 0.00 H new ATOM 108 N SER A 6 -4.412 7.015 0.727 1.00 0.00 N ATOM 109 CA SER A 6 -5.697 7.588 1.088 1.00 0.00 C ATOM 110 C SER A 6 -5.871 7.637 2.604 1.00 0.00 C ATOM 111 O SER A 6 -6.566 8.513 3.113 1.00 0.00 O ATOM 112 CB SER A 6 -6.800 6.748 0.447 1.00 0.00 C ATOM 113 OG SER A 6 -8.073 7.248 0.800 1.00 0.00 O ATOM 0 H SER A 6 -4.473 6.124 0.235 1.00 0.00 H new ATOM 0 HA SER A 6 -5.752 8.614 0.723 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.688 6.756 -0.637 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.708 5.711 0.769 1.00 0.00 H new ATOM 0 HG SER A 6 -8.768 6.699 0.380 1.00 0.00 H new ATOM 119 N HIS A 7 -5.247 6.704 3.332 1.00 0.00 N ATOM 120 CA HIS A 7 -5.357 6.650 4.780 1.00 0.00 C ATOM 121 C HIS A 7 -4.559 7.780 5.424 1.00 0.00 C ATOM 122 O HIS A 7 -4.933 8.268 6.489 1.00 0.00 O ATOM 123 CB HIS A 7 -4.860 5.291 5.279 1.00 0.00 C ATOM 124 CG HIS A 7 -5.640 4.140 4.702 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.672 3.776 3.352 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.411 3.267 5.417 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.476 2.702 3.289 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.931 2.373 4.511 1.00 0.00 N ATOM 0 H HIS A 7 -4.658 5.974 2.931 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.403 6.775 5.061 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.807 5.177 5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.927 5.261 6.367 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.579 3.277 6.484 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.724 2.174 2.380 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.554 1.595 4.728 1.00 0.00 H new ATOM 136 N LEU A 8 -3.463 8.200 4.785 1.00 0.00 N ATOM 137 CA LEU A 8 -2.655 9.306 5.267 1.00 0.00 C ATOM 138 C LEU A 8 -3.342 10.623 4.926 1.00 0.00 C ATOM 139 O LEU A 8 -3.433 11.508 5.776 1.00 0.00 O ATOM 140 CB LEU A 8 -1.271 9.278 4.612 1.00 0.00 C ATOM 141 CG LEU A 8 -0.292 8.323 5.303 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.636 6.856 5.053 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.105 8.595 4.748 1.00 0.00 C ATOM 0 H LEU A 8 -3.118 7.779 3.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.541 9.214 6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.377 8.985 3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.853 10.284 4.620 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.347 8.498 6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.087 6.220 5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.636 6.647 5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.606 6.652 3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.822 7.927 5.225 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.109 8.423 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.382 9.629 4.951 1.00 0.00 H new ATOM 155 N HIS A 9 -3.832 10.764 3.692 1.00 0.00 N ATOM 156 CA HIS A 9 -4.486 11.996 3.275 1.00 0.00 C ATOM 157 C HIS A 9 -5.827 12.199 3.980 1.00 0.00 C ATOM 158 O HIS A 9 -6.299 13.330 4.078 1.00 0.00 O ATOM 159 CB HIS A 9 -4.621 12.004 1.753 1.00 0.00 C ATOM 160 CG HIS A 9 -3.322 12.368 1.083 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.086 11.764 1.333 1.00 0.00 N ATOM 162 CD2 HIS A 9 -3.163 13.317 0.114 1.00 0.00 C ATOM 163 CE1 HIS A 9 -1.212 12.381 0.528 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.828 13.317 -0.217 1.00 0.00 N ATOM 0 H HIS A 9 -3.787 10.043 2.972 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.868 12.843 3.572 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.945 11.021 1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.394 12.714 1.459 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.934 13.944 -0.309 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.156 12.158 0.483 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.382 13.921 -0.907 1.00 0.00 H new ATOM 172 N SER A 10 -6.451 11.124 4.475 1.00 0.00 N ATOM 173 CA SER A 10 -7.674 11.230 5.260 1.00 0.00 C ATOM 174 C SER A 10 -7.383 11.745 6.669 1.00 0.00 C ATOM 175 O SER A 10 -8.309 12.071 7.409 1.00 0.00 O ATOM 176 CB SER A 10 -8.376 9.875 5.345 1.00 0.00 C ATOM 177 OG SER A 10 -8.805 9.467 4.063 1.00 0.00 O ATOM 0 H SER A 10 -6.122 10.168 4.342 1.00 0.00 H new ATOM 0 HA SER A 10 -8.328 11.943 4.757 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.698 9.131 5.763 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.231 9.941 6.018 1.00 0.00 H new ATOM 0 HG SER A 10 -8.219 8.754 3.734 1.00 0.00 H new ATOM 183 N ARG A 11 -6.099 11.820 7.038 1.00 0.00 N ATOM 184 CA ARG A 11 -5.656 12.321 8.331 1.00 0.00 C ATOM 185 C ARG A 11 -4.874 13.626 8.189 1.00 0.00 C ATOM 186 O ARG A 11 -4.642 14.310 9.182 1.00 0.00 O ATOM 187 CB ARG A 11 -4.823 11.239 9.026 1.00 0.00 C ATOM 188 CG ARG A 11 -5.714 10.063 9.438 1.00 0.00 C ATOM 189 CD ARG A 11 -4.866 8.952 10.062 1.00 0.00 C ATOM 190 NE ARG A 11 -5.709 7.902 10.653 1.00 0.00 N ATOM 191 CZ ARG A 11 -6.341 6.950 9.961 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.239 6.877 8.637 1.00 0.00 N ATOM 193 NH2 ARG A 11 -7.087 6.054 10.599 1.00 0.00 N ATOM 0 H ARG A 11 -5.332 11.528 6.433 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.528 12.549 8.944 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.036 10.891 8.357 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.332 11.657 9.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.467 10.400 10.151 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.247 9.679 8.568 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.218 8.516 9.302 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.217 9.375 10.829 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.819 7.900 11.667 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.670 7.556 8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.730 6.142 8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.176 6.094 11.614 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.571 5.326 10.073 1.00 0.00 H new ATOM 207 N LEU A 12 -4.472 13.969 6.965 1.00 0.00 N ATOM 208 CA LEU A 12 -3.804 15.225 6.669 1.00 0.00 C ATOM 209 C LEU A 12 -4.817 16.369 6.643 1.00 0.00 C ATOM 210 O LEU A 12 -4.483 17.502 6.979 1.00 0.00 O ATOM 211 CB LEU A 12 -3.127 15.095 5.302 1.00 0.00 C ATOM 212 CG LEU A 12 -2.487 16.410 4.832 1.00 0.00 C ATOM 213 CD1 LEU A 12 -1.274 16.761 5.692 1.00 0.00 C ATOM 214 CD2 LEU A 12 -2.044 16.260 3.383 1.00 0.00 C ATOM 0 H LEU A 12 -4.605 13.374 6.148 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.063 15.444 7.438 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.362 14.320 5.352 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.862 14.770 4.566 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.223 17.209 4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.837 17.696 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.585 16.873 6.731 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.533 15.965 5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.589 17.190 3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.317 15.451 3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.909 16.031 2.760 1.00 0.00 H new ATOM 226 N GLN A 13 -6.054 16.059 6.246 1.00 0.00 N ATOM 227 CA GLN A 13 -7.106 17.052 6.116 1.00 0.00 C ATOM 228 C GLN A 13 -7.521 17.599 7.486 1.00 0.00 C ATOM 229 O GLN A 13 -7.270 16.968 8.514 1.00 0.00 O ATOM 230 CB GLN A 13 -8.304 16.440 5.384 1.00 0.00 C ATOM 231 CG GLN A 13 -8.872 15.235 6.143 1.00 0.00 C ATOM 232 CD GLN A 13 -10.080 14.629 5.438 1.00 0.00 C ATOM 233 OE1 GLN A 13 -10.585 15.170 4.459 1.00 0.00 O ATOM 234 NE2 GLN A 13 -10.556 13.493 5.937 1.00 0.00 N ATOM 0 H GLN A 13 -6.347 15.112 6.008 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.726 17.891 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.082 17.194 5.263 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -8.001 16.131 4.384 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.097 14.476 6.249 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -9.157 15.543 7.149 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.113 13.069 6.752 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.364 13.045 5.505 1.00 0.00 H new ATOM 243 N ASP A 14 -8.155 18.772 7.496 1.00 0.00 N ATOM 244 CA ASP A 14 -8.613 19.413 8.723 1.00 0.00 C ATOM 245 C ASP A 14 -9.820 18.760 9.392 1.00 0.00 C ATOM 246 O ASP A 14 -10.251 19.195 10.458 1.00 0.00 O ATOM 247 CB ASP A 14 -8.821 20.918 8.507 1.00 0.00 C ATOM 248 CG ASP A 14 -7.508 21.680 8.344 1.00 0.00 C ATOM 249 OD1 ASP A 14 -6.433 21.043 8.428 1.00 0.00 O ATOM 250 OD2 ASP A 14 -7.589 22.911 8.136 1.00 0.00 O ATOM 0 H ASP A 14 -8.364 19.303 6.651 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.806 19.263 9.440 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.437 21.071 7.621 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.372 21.329 9.353 1.00 0.00 H new HETATM 255 N NH2 A 15 -10.376 17.716 8.780 1.00 0.00 N TER 258 NH2 A 15