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+ -118:sc= 0.142 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.413 K(o=-0.41,f=-1.6) USER MOD Single : A 6 SER OG : rot -65:sc= 1.18 USER MOD Single : A 7 HIS : no HD1:sc= -0.113 K(o=-0.11,f=-0.74) USER MOD Single : A 9 HIS : no HD1:sc= -0.206 K(o=-0.21,f=-1.2) USER MOD Single : A 10 SER OG : rot -87:sc= 1.26 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -2.242 4.242 -1.299 1.00 0.00 N ATOM 2 CA TRP A 1 -1.069 4.783 -0.586 1.00 0.00 C ATOM 3 C TRP A 1 -0.528 3.747 0.400 1.00 0.00 C ATOM 4 O TRP A 1 -1.149 2.704 0.596 1.00 0.00 O ATOM 5 CB TRP A 1 -1.418 6.115 0.091 1.00 0.00 C ATOM 6 CG TRP A 1 -0.282 6.828 0.762 1.00 0.00 C ATOM 7 CD1 TRP A 1 0.643 7.578 0.124 1.00 0.00 C ATOM 8 CD2 TRP A 1 0.109 6.830 2.170 1.00 0.00 C ATOM 9 NE1 TRP A 1 1.646 8.027 0.035 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.290 7.613 2.310 1.00 0.00 C ATOM 11 CE3 TRP A 1 -0.410 6.252 3.341 1.00 0.00 C ATOM 12 CZ2 TRP A 1 1.920 7.806 3.544 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.212 6.442 4.585 1.00 0.00 C ATOM 14 CH2 TRP A 1 1.377 7.212 4.691 1.00 0.00 C ATOM 0 H1 TRP A 1 -2.037 4.194 -2.318 1.00 0.00 H new ATOM 0 H2 TRP A 1 -2.455 3.288 -0.943 1.00 0.00 H new ATOM 0 H3 TRP A 1 -3.062 4.862 -1.140 1.00 0.00 H new ATOM 0 HA TRP A 1 -0.274 4.992 -1.302 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.846 6.780 -0.659 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -2.194 5.930 0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 1 0.132 7.914 -0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.321 8.398 -0.634 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.305 5.650 3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 2.815 8.406 3.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.212 5.990 5.469 1.00 0.00 H new ATOM 0 HH2 TRP A 1 1.854 7.347 5.651 1.00 0.00 H new ATOM 27 N TYR A 2 0.622 4.030 1.016 1.00 0.00 N ATOM 28 CA TYR A 2 1.332 3.107 1.893 1.00 0.00 C ATOM 29 C TYR A 2 0.565 2.432 3.038 1.00 0.00 C ATOM 30 O TYR A 2 1.037 1.441 3.592 1.00 0.00 O ATOM 31 CB TYR A 2 2.668 3.726 2.327 1.00 0.00 C ATOM 32 CG TYR A 2 3.299 3.099 3.549 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.885 3.499 4.829 1.00 0.00 C ATOM 34 CD2 TYR A 2 4.296 2.123 3.407 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.447 2.907 5.968 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.870 1.532 4.541 1.00 0.00 C ATOM 37 CZ TYR A 2 4.445 1.920 5.826 1.00 0.00 C ATOM 38 OH TYR A 2 4.996 1.343 6.931 1.00 0.00 O ATOM 0 H TYR A 2 1.093 4.929 0.914 1.00 0.00 H new ATOM 0 HA TYR A 2 1.503 2.232 1.266 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.371 3.654 1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.513 4.787 2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.131 4.265 4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.622 1.826 2.421 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.117 3.206 6.952 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.637 0.780 4.429 1.00 0.00 H new ATOM 0 HH TYR A 2 5.666 0.683 6.656 1.00 0.00 H new ATOM 48 N HIS A 3 -0.614 2.949 3.408 1.00 0.00 N ATOM 49 CA HIS A 3 -1.373 2.398 4.523 1.00 0.00 C ATOM 50 C HIS A 3 -1.869 0.993 4.199 1.00 0.00 C ATOM 51 O HIS A 3 -2.294 0.260 5.090 1.00 0.00 O ATOM 52 CB HIS A 3 -2.555 3.323 4.842 1.00 0.00 C ATOM 53 CG HIS A 3 -3.579 3.435 3.744 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.375 2.387 3.272 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.920 4.583 3.083 1.00 0.00 C ATOM 56 CE1 HIS A 3 -5.156 2.927 2.325 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.906 4.240 2.191 1.00 0.00 N ATOM 0 H HIS A 3 -1.056 3.745 2.949 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.722 2.331 5.395 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.048 2.962 5.745 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.170 4.318 5.065 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.497 5.565 3.233 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.887 2.380 1.748 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.369 4.873 1.539 1.00 0.00 H new ATOM 65 N ARG A 4 -1.811 0.619 2.916 1.00 0.00 N ATOM 66 CA ARG A 4 -2.259 -0.681 2.438 1.00 0.00 C ATOM 67 C ARG A 4 -1.426 -1.809 3.040 1.00 0.00 C ATOM 68 O ARG A 4 -1.841 -2.963 2.994 1.00 0.00 O ATOM 69 CB ARG A 4 -2.154 -0.705 0.909 1.00 0.00 C ATOM 70 CG ARG A 4 -3.493 -1.071 0.277 1.00 0.00 C ATOM 71 CD ARG A 4 -3.921 -2.485 0.670 1.00 0.00 C ATOM 72 NE ARG A 4 -5.193 -2.847 0.030 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.370 -3.894 -0.781 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.365 -4.712 -1.086 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.570 -4.128 -1.298 1.00 0.00 N ATOM 0 H ARG A 4 -1.447 1.221 2.178 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.293 -0.836 2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.831 0.271 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.394 -1.425 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.254 -0.357 0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.418 -0.999 -0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.148 -3.197 0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.023 -2.550 1.753 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.002 -2.255 0.219 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.436 -4.546 -0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.524 -5.505 -1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.350 -3.510 -1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.712 -4.926 -1.918 1.00 0.00 H new ATOM 89 N LEU A 5 -0.259 -1.493 3.607 1.00 0.00 N ATOM 90 CA LEU A 5 0.591 -2.499 4.221 1.00 0.00 C ATOM 91 C LEU A 5 -0.082 -3.089 5.461 1.00 0.00 C ATOM 92 O LEU A 5 0.181 -4.235 5.815 1.00 0.00 O ATOM 93 CB LEU A 5 1.944 -1.858 4.540 1.00 0.00 C ATOM 94 CG LEU A 5 2.885 -2.767 5.347 1.00 0.00 C ATOM 95 CD1 LEU A 5 4.330 -2.446 4.978 1.00 0.00 C ATOM 96 CD2 LEU A 5 2.740 -2.527 6.850 1.00 0.00 C ATOM 0 H LEU A 5 0.114 -0.545 3.650 1.00 0.00 H new ATOM 0 HA LEU A 5 0.753 -3.331 3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.434 -1.581 3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.777 -0.937 5.098 1.00 0.00 H new ATOM 0 HG LEU A 5 2.626 -3.800 5.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.002 -3.088 5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.480 -2.618 3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.542 -1.402 5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.419 -3.186 7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.983 -1.489 7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.714 -2.735 7.154 1.00 0.00 H new ATOM 108 N SER A 6 -0.952 -2.318 6.117 1.00 0.00 N ATOM 109 CA SER A 6 -1.644 -2.772 7.319 1.00 0.00 C ATOM 110 C SER A 6 -2.674 -3.856 6.999 1.00 0.00 C ATOM 111 O SER A 6 -3.162 -4.530 7.907 1.00 0.00 O ATOM 112 CB SER A 6 -2.322 -1.577 7.994 1.00 0.00 C ATOM 113 OG SER A 6 -3.368 -1.081 7.187 1.00 0.00 O ATOM 0 H SER A 6 -1.193 -1.369 5.831 1.00 0.00 H new ATOM 0 HA SER A 6 -0.910 -3.210 7.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.715 -1.876 8.966 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.590 -0.790 8.174 1.00 0.00 H new ATOM 0 HG SER A 6 -2.996 -0.719 6.356 1.00 0.00 H new ATOM 119 N HIS A 7 -3.010 -4.033 5.716 1.00 0.00 N ATOM 120 CA HIS A 7 -3.969 -5.046 5.294 1.00 0.00 C ATOM 121 C HIS A 7 -3.349 -6.438 5.369 1.00 0.00 C ATOM 122 O HIS A 7 -4.046 -7.419 5.617 1.00 0.00 O ATOM 123 CB HIS A 7 -4.392 -4.745 3.853 1.00 0.00 C ATOM 124 CG HIS A 7 -5.354 -5.751 3.279 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.008 -7.017 2.789 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.698 -5.572 3.131 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.158 -7.566 2.365 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.188 -6.726 2.561 1.00 0.00 N ATOM 0 H HIS A 7 -2.625 -3.480 4.950 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.835 -5.023 5.955 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.850 -3.757 3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.503 -4.706 3.224 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.267 -4.696 3.407 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.243 -8.549 1.926 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.164 -6.911 2.328 1.00 0.00 H new ATOM 136 N ILE A 8 -2.034 -6.526 5.157 1.00 0.00 N ATOM 137 CA ILE A 8 -1.341 -7.801 5.061 1.00 0.00 C ATOM 138 C ILE A 8 -1.369 -8.541 6.398 1.00 0.00 C ATOM 139 O ILE A 8 -1.377 -9.769 6.425 1.00 0.00 O ATOM 140 CB ILE A 8 0.097 -7.549 4.591 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.065 -6.878 3.210 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.887 -8.860 4.535 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.453 -6.427 2.755 1.00 0.00 C ATOM 0 H ILE A 8 -1.426 -5.714 5.048 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.847 -8.438 4.336 1.00 0.00 H new ATOM 0 HB ILE A 8 0.597 -6.891 5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.347 -7.574 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.603 -6.017 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.904 -8.658 4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.915 -9.310 5.527 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.405 -9.546 3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.380 -5.958 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.855 -5.710 3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.115 -7.291 2.696 1.00 0.00 H new ATOM 155 N HIS A 9 -1.389 -7.798 7.507 1.00 0.00 N ATOM 156 CA HIS A 9 -1.385 -8.384 8.839 1.00 0.00 C ATOM 157 C HIS A 9 -2.728 -9.029 9.178 1.00 0.00 C ATOM 158 O HIS A 9 -2.793 -9.872 10.069 1.00 0.00 O ATOM 159 CB HIS A 9 -1.043 -7.302 9.864 1.00 0.00 C ATOM 160 CG HIS A 9 0.315 -6.697 9.634 1.00 0.00 C ATOM 161 ND1 HIS A 9 0.693 -5.961 8.509 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.363 -6.742 10.511 1.00 0.00 C ATOM 163 CE1 HIS A 9 1.966 -5.604 8.727 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.395 -6.056 9.917 1.00 0.00 N ATOM 0 H HIS A 9 -1.408 -6.778 7.502 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.632 -9.172 8.866 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.798 -6.517 9.824 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -1.081 -7.730 10.866 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.377 -7.222 11.479 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.567 -5.029 8.038 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.325 -5.915 10.311 1.00 0.00 H new ATOM 172 N SER A 10 -3.804 -8.649 8.481 1.00 0.00 N ATOM 173 CA SER A 10 -5.127 -9.185 8.776 1.00 0.00 C ATOM 174 C SER A 10 -5.208 -10.669 8.428 1.00 0.00 C ATOM 175 O SER A 10 -6.143 -11.349 8.850 1.00 0.00 O ATOM 176 CB SER A 10 -6.192 -8.411 7.997 1.00 0.00 C ATOM 177 OG SER A 10 -6.103 -8.701 6.618 1.00 0.00 O ATOM 0 H SER A 10 -3.781 -7.976 7.714 1.00 0.00 H new ATOM 0 HA SER A 10 -5.307 -9.073 9.845 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.184 -8.673 8.367 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.064 -7.341 8.159 1.00 0.00 H new ATOM 0 HG SER A 10 -5.455 -8.098 6.198 1.00 0.00 H new ATOM 183 N ARG A 11 -4.234 -11.174 7.661 1.00 0.00 N ATOM 184 CA ARG A 11 -4.183 -12.567 7.246 1.00 0.00 C ATOM 185 C ARG A 11 -3.696 -13.483 8.364 1.00 0.00 C ATOM 186 O ARG A 11 -3.834 -14.701 8.262 1.00 0.00 O ATOM 187 CB ARG A 11 -3.241 -12.690 6.049 1.00 0.00 C ATOM 188 CG ARG A 11 -3.683 -11.788 4.897 1.00 0.00 C ATOM 189 CD ARG A 11 -2.786 -11.994 3.680 1.00 0.00 C ATOM 190 NE ARG A 11 -1.369 -11.800 4.024 1.00 0.00 N ATOM 191 CZ ARG A 11 -0.367 -12.526 3.521 1.00 0.00 C ATOM 192 NH1 ARG A 11 -0.593 -13.470 2.614 1.00 0.00 N ATOM 193 NH2 ARG A 11 0.877 -12.308 3.932 1.00 0.00 N ATOM 0 H ARG A 11 -3.455 -10.616 7.312 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.194 -12.878 6.982 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.228 -12.425 6.352 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.212 -13.726 5.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.718 -12.006 4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.647 -10.745 5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.932 -12.999 3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.071 -11.296 2.893 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.137 -11.063 4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.544 -13.650 2.291 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.184 -14.015 2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.065 -11.588 4.630 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.645 -12.861 3.550 1.00 0.00 H new ATOM 207 N LEU A 12 -3.126 -12.903 9.425 1.00 0.00 N ATOM 208 CA LEU A 12 -2.652 -13.661 10.571 1.00 0.00 C ATOM 209 C LEU A 12 -3.263 -13.124 11.868 1.00 0.00 C ATOM 210 O LEU A 12 -3.293 -13.824 12.879 1.00 0.00 O ATOM 211 CB LEU A 12 -1.117 -13.621 10.562 1.00 0.00 C ATOM 212 CG LEU A 12 -0.476 -14.243 11.810 1.00 0.00 C ATOM 213 CD1 LEU A 12 0.863 -14.868 11.426 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.199 -13.184 12.881 1.00 0.00 C ATOM 0 H LEU A 12 -2.984 -11.896 9.507 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.970 -14.702 10.510 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.754 -14.146 9.678 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.790 -12.585 10.474 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.168 -14.986 12.205 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.324 -15.312 12.308 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.702 -15.640 10.674 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.521 -14.099 11.021 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.255 -13.657 13.752 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.481 -12.431 12.481 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.135 -12.709 13.173 1.00 0.00 H new ATOM 226 N GLN A 13 -3.751 -11.878 11.834 1.00 0.00 N ATOM 227 CA GLN A 13 -4.354 -11.248 13.000 1.00 0.00 C ATOM 228 C GLN A 13 -5.743 -11.824 13.284 1.00 0.00 C ATOM 229 O GLN A 13 -6.288 -11.626 14.367 1.00 0.00 O ATOM 230 CB GLN A 13 -4.398 -9.736 12.772 1.00 0.00 C ATOM 231 CG GLN A 13 -5.015 -8.985 13.954 1.00 0.00 C ATOM 232 CD GLN A 13 -4.819 -7.478 13.841 1.00 0.00 C ATOM 233 OE1 GLN A 13 -4.334 -6.970 12.834 1.00 0.00 O ATOM 234 NE2 GLN A 13 -5.197 -6.739 14.881 1.00 0.00 N ATOM 0 H GLN A 13 -3.736 -11.288 11.002 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.750 -11.455 13.883 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.387 -9.368 12.599 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.973 -9.524 11.870 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.080 -9.208 14.009 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.567 -9.340 14.882 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.597 -7.186 15.706 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.087 -5.725 14.853 1.00 0.00 H new ATOM 243 N ASP A 14 -6.318 -12.542 12.314 1.00 0.00 N ATOM 244 CA ASP A 14 -7.626 -13.167 12.465 1.00 0.00 C ATOM 245 C ASP A 14 -7.626 -14.408 13.362 1.00 0.00 C ATOM 246 O ASP A 14 -8.675 -15.009 13.589 1.00 0.00 O ATOM 247 CB ASP A 14 -8.276 -13.454 11.104 1.00 0.00 C ATOM 248 CG ASP A 14 -7.354 -14.168 10.115 1.00 0.00 C ATOM 249 OD1 ASP A 14 -6.228 -14.542 10.507 1.00 0.00 O ATOM 250 OD2 ASP A 14 -7.791 -14.335 8.954 1.00 0.00 O ATOM 0 H ASP A 14 -5.886 -12.703 11.404 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.239 -12.432 12.987 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.167 -14.062 11.259 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.605 -12.513 10.664 1.00 0.00 H new HETATM 255 N NH2 A 15 -6.461 -14.807 13.873 1.00 0.00 N TER 258 NH2 A 15