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+ -117:sc= 0.14 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.527 K(o=-0.53,f=-1.6) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 9 HIS : no HD1:sc= -0.188 K(o=-0.19,f=-1.1) USER MOD Single : A 10 SER OG : rot -73:sc= 0.197 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -0.067 2.717 -2.322 1.00 0.00 N ATOM 2 CA TRP A 1 1.144 3.121 -1.587 1.00 0.00 C ATOM 3 C TRP A 1 1.315 2.250 -0.345 1.00 0.00 C ATOM 4 O TRP A 1 0.439 1.451 -0.022 1.00 0.00 O ATOM 5 CB TRP A 1 1.097 4.618 -1.251 1.00 0.00 C ATOM 6 CG TRP A 1 2.318 5.186 -0.594 1.00 0.00 C ATOM 7 CD1 TRP A 1 3.449 5.547 -1.240 1.00 0.00 C ATOM 8 CD2 TRP A 1 2.586 5.418 0.825 1.00 0.00 C ATOM 9 NE1 TRP A 1 4.384 5.994 -0.332 1.00 0.00 N ATOM 10 CE2 TRP A 1 3.909 5.932 0.960 1.00 0.00 C ATOM 11 CE3 TRP A 1 1.847 5.254 2.011 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.467 6.250 2.200 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.396 5.573 3.263 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.705 6.068 3.362 1.00 0.00 C ATOM 0 H1 TRP A 1 0.199 2.367 -3.264 1.00 0.00 H new ATOM 0 H2 TRP A 1 -0.556 1.963 -1.798 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.701 3.535 -2.424 1.00 0.00 H new ATOM 0 HA TRP A 1 2.020 2.967 -2.218 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.915 5.171 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 1 0.242 4.796 -0.599 1.00 0.00 H new ATOM 0 HD1 TRP A 1 3.598 5.493 -2.308 1.00 0.00 H new ATOM 0 HE1 TRP A 1 5.313 6.330 -0.585 1.00 0.00 H new ATOM 0 HE3 TRP A 1 0.837 4.875 1.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.475 6.632 2.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.806 5.436 4.157 1.00 0.00 H new ATOM 0 HH2 TRP A 1 4.123 6.308 4.329 1.00 0.00 H new ATOM 27 N TYR A 2 2.440 2.400 0.360 1.00 0.00 N ATOM 28 CA TYR A 2 2.810 1.566 1.502 1.00 0.00 C ATOM 29 C TYR A 2 1.793 1.367 2.635 1.00 0.00 C ATOM 30 O TYR A 2 1.935 0.440 3.429 1.00 0.00 O ATOM 31 CB TYR A 2 4.209 1.954 1.990 1.00 0.00 C ATOM 32 CG TYR A 2 4.550 1.492 3.389 1.00 0.00 C ATOM 33 CD1 TYR A 2 4.149 2.261 4.491 1.00 0.00 C ATOM 34 CD2 TYR A 2 5.265 0.303 3.584 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.451 1.839 5.791 1.00 0.00 C ATOM 36 CE2 TYR A 2 5.579 -0.122 4.882 1.00 0.00 C ATOM 37 CZ TYR A 2 5.171 0.645 5.992 1.00 0.00 C ATOM 38 OH TYR A 2 5.470 0.229 7.255 1.00 0.00 O ATOM 0 H TYR A 2 3.131 3.119 0.147 1.00 0.00 H new ATOM 0 HA TYR A 2 2.813 0.553 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.945 1.544 1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.304 3.039 1.949 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.606 3.181 4.336 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.574 -0.286 2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.133 2.428 6.639 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.133 -1.037 5.032 1.00 0.00 H new ATOM 0 HH TYR A 2 5.969 -0.613 7.212 1.00 0.00 H new ATOM 48 N HIS A 3 0.768 2.219 2.725 1.00 0.00 N ATOM 49 CA HIS A 3 -0.225 2.119 3.794 1.00 0.00 C ATOM 50 C HIS A 3 -1.041 0.833 3.667 1.00 0.00 C ATOM 51 O HIS A 3 -1.740 0.446 4.602 1.00 0.00 O ATOM 52 CB HIS A 3 -1.144 3.343 3.755 1.00 0.00 C ATOM 53 CG HIS A 3 -1.986 3.453 2.511 1.00 0.00 C ATOM 54 ND1 HIS A 3 -2.978 2.548 2.127 1.00 0.00 N ATOM 55 CD2 HIS A 3 -1.936 4.478 1.612 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.496 3.050 0.994 1.00 0.00 C ATOM 57 NE2 HIS A 3 -2.890 4.203 0.658 1.00 0.00 N ATOM 0 H HIS A 3 0.606 2.984 2.071 1.00 0.00 H new ATOM 0 HA HIS A 3 0.294 2.089 4.752 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.803 3.315 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.535 4.242 3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.279 5.335 1.643 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.293 2.590 0.428 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.100 4.774 -0.161 1.00 0.00 H new ATOM 65 N ARG A 4 -0.947 0.172 2.507 1.00 0.00 N ATOM 66 CA ARG A 4 -1.653 -1.071 2.238 1.00 0.00 C ATOM 67 C ARG A 4 -1.162 -2.199 3.140 1.00 0.00 C ATOM 68 O ARG A 4 -1.809 -3.239 3.224 1.00 0.00 O ATOM 69 CB ARG A 4 -1.461 -1.442 0.765 1.00 0.00 C ATOM 70 CG ARG A 4 -2.804 -1.505 0.037 1.00 0.00 C ATOM 71 CD ARG A 4 -3.673 -2.636 0.601 1.00 0.00 C ATOM 72 NE ARG A 4 -4.942 -2.738 -0.124 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.272 -3.738 -0.949 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.435 -4.742 -1.191 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.460 -3.734 -1.541 1.00 0.00 N ATOM 0 H ARG A 4 -0.373 0.493 1.728 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.713 -0.926 2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.816 -0.708 0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.958 -2.406 0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.325 -0.553 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.639 -1.663 -1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.135 -3.581 0.532 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.868 -2.456 1.658 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.624 -1.992 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.519 -4.761 -0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.709 -5.493 -1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.115 -2.972 -1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.718 -4.493 -2.171 1.00 0.00 H new ATOM 89 N LEU A 5 -0.024 -2.011 3.819 1.00 0.00 N ATOM 90 CA LEU A 5 0.507 -3.017 4.721 1.00 0.00 C ATOM 91 C LEU A 5 -0.427 -3.232 5.912 1.00 0.00 C ATOM 92 O LEU A 5 -0.418 -4.304 6.511 1.00 0.00 O ATOM 93 CB LEU A 5 1.920 -2.591 5.143 1.00 0.00 C ATOM 94 CG LEU A 5 2.531 -3.496 6.220 1.00 0.00 C ATOM 95 CD1 LEU A 5 4.045 -3.568 6.032 1.00 0.00 C ATOM 96 CD2 LEU A 5 2.276 -2.939 7.620 1.00 0.00 C ATOM 0 H LEU A 5 0.542 -1.165 3.754 1.00 0.00 H new ATOM 0 HA LEU A 5 0.572 -3.982 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.569 -2.592 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.887 -1.567 5.515 1.00 0.00 H new ATOM 0 HG LEU A 5 2.070 -4.479 6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.477 -4.212 6.799 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.270 -3.976 5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.470 -2.568 6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.721 -3.602 8.362 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.723 -1.948 7.704 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.202 -2.869 7.794 1.00 0.00 H new ATOM 108 N SER A 6 -1.236 -2.223 6.258 1.00 0.00 N ATOM 109 CA SER A 6 -2.183 -2.314 7.366 1.00 0.00 C ATOM 110 C SER A 6 -3.326 -3.284 7.062 1.00 0.00 C ATOM 111 O SER A 6 -4.085 -3.642 7.961 1.00 0.00 O ATOM 112 CB SER A 6 -2.740 -0.923 7.671 1.00 0.00 C ATOM 113 OG SER A 6 -1.701 -0.073 8.106 1.00 0.00 O ATOM 0 H SER A 6 -1.249 -1.324 5.776 1.00 0.00 H new ATOM 0 HA SER A 6 -1.652 -2.702 8.235 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.212 -0.508 6.781 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.511 -0.991 8.438 1.00 0.00 H new ATOM 0 HG SER A 6 -2.065 0.817 8.298 1.00 0.00 H new ATOM 119 N HIS A 7 -3.455 -3.711 5.802 1.00 0.00 N ATOM 120 CA HIS A 7 -4.493 -4.647 5.391 1.00 0.00 C ATOM 121 C HIS A 7 -4.055 -6.092 5.620 1.00 0.00 C ATOM 122 O HIS A 7 -4.891 -6.989 5.697 1.00 0.00 O ATOM 123 CB HIS A 7 -4.784 -4.404 3.907 1.00 0.00 C ATOM 124 CG HIS A 7 -5.988 -5.142 3.387 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.024 -6.486 3.013 1.00 0.00 N ATOM 126 CD2 HIS A 7 -7.219 -4.588 3.182 1.00 0.00 C ATOM 127 CE1 HIS A 7 -7.281 -6.709 2.599 1.00 0.00 C ATOM 128 NE2 HIS A 7 -8.021 -5.590 2.692 1.00 0.00 N ATOM 0 H HIS A 7 -2.841 -3.415 5.043 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.391 -4.486 5.987 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.929 -3.336 3.747 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.911 -4.698 3.324 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.506 -3.564 3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.649 -7.659 2.240 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.006 -5.501 2.442 1.00 0.00 H new ATOM 136 N ILE A 8 -2.743 -6.319 5.729 1.00 0.00 N ATOM 137 CA ILE A 8 -2.184 -7.659 5.809 1.00 0.00 C ATOM 138 C ILE A 8 -2.416 -8.280 7.189 1.00 0.00 C ATOM 139 O ILE A 8 -2.382 -9.501 7.327 1.00 0.00 O ATOM 140 CB ILE A 8 -0.688 -7.584 5.460 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.541 -7.043 4.028 1.00 0.00 C ATOM 142 CG2 ILE A 8 -0.019 -8.958 5.585 1.00 0.00 C ATOM 143 CD1 ILE A 8 0.921 -6.838 3.633 1.00 0.00 C ATOM 0 H ILE A 8 -2.045 -5.576 5.764 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.688 -8.310 5.095 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.191 -6.915 6.162 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.010 -7.737 3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.074 -6.096 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.038 -8.873 5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.119 -9.320 6.608 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.500 -9.660 4.904 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.972 -6.455 2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.385 -6.123 4.313 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.450 -7.789 3.690 1.00 0.00 H new ATOM 155 N HIS A 9 -2.655 -7.462 8.219 1.00 0.00 N ATOM 156 CA HIS A 9 -2.812 -7.962 9.580 1.00 0.00 C ATOM 157 C HIS A 9 -4.016 -8.895 9.716 1.00 0.00 C ATOM 158 O HIS A 9 -4.038 -9.737 10.612 1.00 0.00 O ATOM 159 CB HIS A 9 -2.932 -6.787 10.548 1.00 0.00 C ATOM 160 CG HIS A 9 -1.701 -5.922 10.558 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.305 -5.071 9.524 1.00 0.00 N ATOM 162 CD2 HIS A 9 -0.809 -5.827 11.588 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.173 -4.496 9.955 1.00 0.00 C ATOM 164 NE2 HIS A 9 0.145 -4.923 11.187 1.00 0.00 N ATOM 0 H HIS A 9 -2.743 -6.450 8.131 1.00 0.00 H new ATOM 0 HA HIS A 9 -1.927 -8.548 9.826 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.796 -6.181 10.274 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.114 -7.166 11.554 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.846 -6.356 12.529 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.406 -3.784 9.386 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.955 -4.627 11.732 1.00 0.00 H new ATOM 172 N SER A 10 -5.022 -8.768 8.844 1.00 0.00 N ATOM 173 CA SER A 10 -6.200 -9.619 8.924 1.00 0.00 C ATOM 174 C SER A 10 -5.919 -11.017 8.366 1.00 0.00 C ATOM 175 O SER A 10 -6.796 -11.880 8.403 1.00 0.00 O ATOM 176 CB SER A 10 -7.364 -8.967 8.179 1.00 0.00 C ATOM 177 OG SER A 10 -7.074 -8.897 6.803 1.00 0.00 O ATOM 0 H SER A 10 -5.039 -8.089 8.083 1.00 0.00 H new ATOM 0 HA SER A 10 -6.468 -9.733 9.974 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.276 -9.542 8.338 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.544 -7.967 8.573 1.00 0.00 H new ATOM 0 HG SER A 10 -6.396 -8.207 6.646 1.00 0.00 H new ATOM 183 N ARG A 11 -4.703 -11.247 7.857 1.00 0.00 N ATOM 184 CA ARG A 11 -4.266 -12.550 7.369 1.00 0.00 C ATOM 185 C ARG A 11 -3.012 -13.008 8.111 1.00 0.00 C ATOM 186 O ARG A 11 -2.734 -14.204 8.168 1.00 0.00 O ATOM 187 CB ARG A 11 -4.002 -12.473 5.865 1.00 0.00 C ATOM 188 CG ARG A 11 -5.251 -12.017 5.100 1.00 0.00 C ATOM 189 CD ARG A 11 -4.969 -11.937 3.599 1.00 0.00 C ATOM 190 NE ARG A 11 -4.646 -13.253 3.034 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.555 -14.111 2.557 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.852 -13.821 2.573 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.156 -15.279 2.058 1.00 0.00 N ATOM 0 H ARG A 11 -3.990 -10.522 7.774 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.053 -13.281 7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.183 -11.780 5.673 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.686 -13.450 5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.070 -12.712 5.284 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.572 -11.042 5.467 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.839 -11.525 3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.140 -11.252 3.421 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.665 -13.531 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.171 -12.930 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.529 -14.489 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.164 -15.514 2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.843 -15.939 1.692 1.00 0.00 H new ATOM 207 N LEU A 12 -2.260 -12.060 8.677 1.00 0.00 N ATOM 208 CA LEU A 12 -1.081 -12.344 9.484 1.00 0.00 C ATOM 209 C LEU A 12 -1.468 -12.608 10.943 1.00 0.00 C ATOM 210 O LEU A 12 -0.691 -13.202 11.691 1.00 0.00 O ATOM 211 CB LEU A 12 -0.106 -11.166 9.322 1.00 0.00 C ATOM 212 CG LEU A 12 1.131 -11.252 10.221 1.00 0.00 C ATOM 213 CD1 LEU A 12 2.316 -10.617 9.496 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.920 -10.490 11.530 1.00 0.00 C ATOM 0 H LEU A 12 -2.459 -11.064 8.584 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.587 -13.255 9.146 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.216 -11.115 8.282 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.635 -10.238 9.537 1.00 0.00 H new ATOM 0 HG LEU A 12 1.315 -12.303 10.444 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.202 -10.673 10.128 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.501 -11.151 8.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.092 -9.573 9.278 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.816 -10.570 12.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.722 -9.440 11.312 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.072 -10.916 12.066 1.00 0.00 H new ATOM 226 N GLN A 13 -2.664 -12.171 11.355 1.00 0.00 N ATOM 227 CA GLN A 13 -3.127 -12.324 12.727 1.00 0.00 C ATOM 228 C GLN A 13 -4.588 -12.765 12.783 1.00 0.00 C ATOM 229 O GLN A 13 -5.012 -13.366 13.769 1.00 0.00 O ATOM 230 CB GLN A 13 -2.943 -10.982 13.443 1.00 0.00 C ATOM 231 CG GLN A 13 -3.233 -11.101 14.940 1.00 0.00 C ATOM 232 CD GLN A 13 -2.888 -9.818 15.688 1.00 0.00 C ATOM 233 OE1 GLN A 13 -2.484 -8.822 15.091 1.00 0.00 O ATOM 234 NE2 GLN A 13 -3.045 -9.826 17.007 1.00 0.00 N ATOM 0 H GLN A 13 -3.332 -11.703 10.743 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.544 -13.102 13.220 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.923 -10.627 13.296 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.606 -10.239 13.001 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.287 -11.336 15.088 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.660 -11.930 15.356 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.382 -10.667 17.475 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.829 -8.991 17.551 1.00 0.00 H new ATOM 243 N ASP A 14 -5.358 -12.474 11.730 1.00 0.00 N ATOM 244 CA ASP A 14 -6.769 -12.828 11.655 1.00 0.00 C ATOM 245 C ASP A 14 -7.584 -12.327 12.856 1.00 0.00 C ATOM 246 O ASP A 14 -8.493 -12.991 13.348 1.00 0.00 O ATOM 247 CB ASP A 14 -6.940 -14.313 11.304 1.00 0.00 C ATOM 248 CG ASP A 14 -8.393 -14.791 11.290 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.615 -15.970 11.643 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.275 -13.978 10.930 1.00 0.00 O ATOM 0 H ASP A 14 -5.013 -11.984 10.904 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.217 -12.282 10.825 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.500 -14.496 10.324 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.379 -14.911 12.022 1.00 0.00 H new HETATM 255 N NH2 A 15 -7.252 -11.129 13.345 1.00 0.00 N TER 258 NH2 A 15