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+ -120:sc= 0.15 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.341 K(o=-0.34,f=-1.4) USER MOD Single : A 6 SER OG : rot -27:sc= 0.265 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 9 HIS : no HE2:sc= -0.023 K(o=-0.023,f=-0.74) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.475 1.142 -3.076 1.00 0.00 N ATOM 2 CA TRP A 1 1.208 2.089 -2.216 1.00 0.00 C ATOM 3 C TRP A 1 1.238 1.574 -0.780 1.00 0.00 C ATOM 4 O TRP A 1 0.605 0.562 -0.471 1.00 0.00 O ATOM 5 CB TRP A 1 0.599 3.493 -2.331 1.00 0.00 C ATOM 6 CG TRP A 1 1.305 4.581 -1.578 1.00 0.00 C ATOM 7 CD1 TRP A 1 2.418 5.222 -2.001 1.00 0.00 C ATOM 8 CD2 TRP A 1 1.017 5.136 -0.255 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.822 6.136 -1.049 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.997 6.118 0.057 1.00 0.00 C ATOM 11 CE3 TRP A 1 0.017 4.912 0.711 1.00 0.00 C ATOM 12 CZ2 TRP A 1 1.994 6.832 1.260 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.005 5.618 1.924 1.00 0.00 C ATOM 14 CH2 TRP A 1 0.990 6.575 2.202 1.00 0.00 C ATOM 0 H1 TRP A 1 1.105 0.797 -3.828 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.145 0.338 -2.505 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.343 1.622 -3.502 1.00 0.00 H new ATOM 0 HA TRP A 1 2.242 2.166 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.569 3.769 -3.385 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -0.433 3.449 -1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.916 5.045 -2.943 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.631 6.749 -1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -0.755 4.183 0.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 2.756 7.571 1.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.770 5.422 2.650 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.975 7.112 3.139 1.00 0.00 H new ATOM 27 N TYR A 2 1.971 2.257 0.100 1.00 0.00 N ATOM 28 CA TYR A 2 2.201 1.830 1.477 1.00 0.00 C ATOM 29 C TYR A 2 0.994 1.471 2.352 1.00 0.00 C ATOM 30 O TYR A 2 1.156 0.808 3.375 1.00 0.00 O ATOM 31 CB TYR A 2 3.191 2.777 2.163 1.00 0.00 C ATOM 32 CG TYR A 2 3.192 2.711 3.672 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.272 3.475 4.403 1.00 0.00 C ATOM 34 CD2 TYR A 2 4.112 1.886 4.339 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.255 3.410 5.804 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.104 1.819 5.740 1.00 0.00 C ATOM 37 CZ TYR A 2 3.172 2.579 6.479 1.00 0.00 C ATOM 38 OH TYR A 2 3.169 2.510 7.841 1.00 0.00 O ATOM 0 H TYR A 2 2.429 3.139 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 2 2.639 0.838 1.367 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.195 2.552 1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.965 3.799 1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.574 4.116 3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.825 1.304 3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.541 3.995 6.364 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.812 1.185 6.254 1.00 0.00 H new ATOM 0 HH TYR A 2 3.866 1.888 8.139 1.00 0.00 H new ATOM 48 N HIS A 3 -0.217 1.889 1.966 1.00 0.00 N ATOM 49 CA HIS A 3 -1.418 1.608 2.754 1.00 0.00 C ATOM 50 C HIS A 3 -1.672 0.105 2.877 1.00 0.00 C ATOM 51 O HIS A 3 -2.422 -0.328 3.752 1.00 0.00 O ATOM 52 CB HIS A 3 -2.626 2.306 2.121 1.00 0.00 C ATOM 53 CG HIS A 3 -2.980 1.813 0.741 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.439 0.529 0.436 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.957 2.562 -0.400 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.666 0.534 -0.888 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.381 1.739 -1.417 1.00 0.00 N ATOM 0 H HIS A 3 -0.389 2.422 1.114 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.263 1.996 3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.489 2.173 2.773 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.426 3.376 2.071 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.663 3.598 -0.487 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.028 -0.313 -1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.465 1.996 -2.400 1.00 0.00 H new ATOM 65 N ARG A 4 -1.046 -0.690 2.003 1.00 0.00 N ATOM 66 CA ARG A 4 -1.145 -2.144 2.047 1.00 0.00 C ATOM 67 C ARG A 4 -0.478 -2.738 3.283 1.00 0.00 C ATOM 68 O ARG A 4 -0.693 -3.911 3.579 1.00 0.00 O ATOM 69 CB ARG A 4 -0.535 -2.743 0.776 1.00 0.00 C ATOM 70 CG ARG A 4 -1.560 -2.844 -0.356 1.00 0.00 C ATOM 71 CD ARG A 4 -2.615 -3.904 -0.020 1.00 0.00 C ATOM 72 NE ARG A 4 -3.558 -4.078 -1.133 1.00 0.00 N ATOM 73 CZ ARG A 4 -3.748 -5.223 -1.798 1.00 0.00 C ATOM 74 NH1 ARG A 4 -3.065 -6.323 -1.492 1.00 0.00 N ATOM 75 NH2 ARG A 4 -4.633 -5.268 -2.788 1.00 0.00 N ATOM 0 H ARG A 4 -0.458 -0.339 1.247 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.203 -2.398 2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.305 -2.128 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.138 -3.734 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.040 -1.878 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.059 -3.102 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.126 -4.853 0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.157 -3.611 0.879 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.107 -3.268 -1.419 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.380 -6.304 -0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.227 -7.185 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.163 -4.433 -3.037 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.783 -6.138 -3.299 1.00 0.00 H new ATOM 89 N LEU A 5 0.323 -1.954 4.009 1.00 0.00 N ATOM 90 CA LEU A 5 0.982 -2.445 5.208 1.00 0.00 C ATOM 91 C LEU A 5 -0.067 -2.790 6.265 1.00 0.00 C ATOM 92 O LEU A 5 0.040 -3.819 6.926 1.00 0.00 O ATOM 93 CB LEU A 5 1.997 -1.385 5.666 1.00 0.00 C ATOM 94 CG LEU A 5 2.789 -1.698 6.943 1.00 0.00 C ATOM 95 CD1 LEU A 5 1.966 -1.502 8.216 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.367 -3.114 6.911 1.00 0.00 C ATOM 0 H LEU A 5 0.526 -0.980 3.783 1.00 0.00 H new ATOM 0 HA LEU A 5 1.533 -3.366 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.708 -1.221 4.856 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.464 -0.446 5.817 1.00 0.00 H new ATOM 0 HG LEU A 5 3.608 -0.979 6.967 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.579 -1.738 9.086 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.633 -0.466 8.278 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.098 -2.162 8.194 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.921 -3.302 7.831 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.555 -3.836 6.823 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.037 -3.214 6.057 1.00 0.00 H new ATOM 108 N SER A 6 -1.077 -1.930 6.419 1.00 0.00 N ATOM 109 CA SER A 6 -2.137 -2.135 7.399 1.00 0.00 C ATOM 110 C SER A 6 -3.143 -3.186 6.921 1.00 0.00 C ATOM 111 O SER A 6 -4.011 -3.596 7.691 1.00 0.00 O ATOM 112 CB SER A 6 -2.831 -0.797 7.667 1.00 0.00 C ATOM 113 OG SER A 6 -3.822 -0.948 8.663 1.00 0.00 O ATOM 0 H SER A 6 -1.179 -1.077 5.869 1.00 0.00 H new ATOM 0 HA SER A 6 -1.699 -2.510 8.324 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.097 -0.056 7.984 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.283 -0.424 6.748 1.00 0.00 H new ATOM 0 HG SER A 6 -4.154 -1.870 8.657 1.00 0.00 H new ATOM 119 N HIS A 7 -3.035 -3.623 5.661 1.00 0.00 N ATOM 120 CA HIS A 7 -3.942 -4.609 5.093 1.00 0.00 C ATOM 121 C HIS A 7 -3.533 -6.021 5.503 1.00 0.00 C ATOM 122 O HIS A 7 -4.353 -6.936 5.507 1.00 0.00 O ATOM 123 CB HIS A 7 -3.906 -4.473 3.572 1.00 0.00 C ATOM 124 CG HIS A 7 -5.111 -5.056 2.876 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.366 -6.417 2.692 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.109 -4.328 2.297 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.528 -6.473 2.020 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.995 -5.236 1.770 1.00 0.00 N ATOM 0 H HIS A 7 -2.316 -3.300 5.013 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.952 -4.434 5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.825 -3.417 3.314 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.009 -4.963 3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.187 -3.251 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.020 -7.387 1.721 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.858 -5.011 1.275 1.00 0.00 H new ATOM 136 N ILE A 8 -2.254 -6.196 5.847 1.00 0.00 N ATOM 137 CA ILE A 8 -1.707 -7.489 6.226 1.00 0.00 C ATOM 138 C ILE A 8 -2.142 -7.878 7.640 1.00 0.00 C ATOM 139 O ILE A 8 -2.231 -9.063 7.962 1.00 0.00 O ATOM 140 CB ILE A 8 -0.181 -7.426 6.089 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.189 -7.229 4.614 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.483 -8.696 6.632 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.667 -6.866 4.438 1.00 0.00 C ATOM 0 H ILE A 8 -1.572 -5.438 5.869 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.092 -8.266 5.566 1.00 0.00 H new ATOM 0 HB ILE A 8 0.183 -6.584 6.678 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.029 -8.142 4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.431 -6.441 4.186 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.564 -8.618 6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.236 -8.813 7.687 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.122 -9.561 6.076 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.886 -6.736 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.880 -5.938 4.969 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.289 -7.666 4.841 1.00 0.00 H new ATOM 155 N HIS A 9 -2.415 -6.888 8.495 1.00 0.00 N ATOM 156 CA HIS A 9 -2.869 -7.131 9.859 1.00 0.00 C ATOM 157 C HIS A 9 -4.260 -7.759 9.848 1.00 0.00 C ATOM 158 O HIS A 9 -5.051 -7.518 8.935 1.00 0.00 O ATOM 159 CB HIS A 9 -2.867 -5.824 10.653 1.00 0.00 C ATOM 160 CG HIS A 9 -1.486 -5.250 10.837 1.00 0.00 C ATOM 161 ND1 HIS A 9 -0.664 -4.774 9.816 1.00 0.00 N ATOM 162 CD2 HIS A 9 -0.853 -5.083 12.036 1.00 0.00 C ATOM 163 CE1 HIS A 9 0.452 -4.343 10.424 1.00 0.00 C ATOM 164 NE2 HIS A 9 0.366 -4.512 11.755 1.00 0.00 N ATOM 0 H HIS A 9 -2.326 -5.900 8.258 1.00 0.00 H new ATOM 0 HA HIS A 9 -2.185 -7.828 10.343 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.493 -5.093 10.141 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.315 -5.999 11.631 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.868 -4.757 8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.234 -5.347 13.011 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.304 -3.918 9.913 1.00 0.00 H new ATOM 172 N SER A 10 -4.558 -8.569 10.871 1.00 0.00 N ATOM 173 CA SER A 10 -5.810 -9.306 10.993 1.00 0.00 C ATOM 174 C SER A 10 -6.153 -10.111 9.739 1.00 0.00 C ATOM 175 O SER A 10 -7.321 -10.377 9.467 1.00 0.00 O ATOM 176 CB SER A 10 -6.944 -8.367 11.401 1.00 0.00 C ATOM 177 OG SER A 10 -6.663 -7.781 12.652 1.00 0.00 O ATOM 0 H SER A 10 -3.919 -8.730 11.650 1.00 0.00 H new ATOM 0 HA SER A 10 -5.676 -10.044 11.784 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.072 -7.590 10.647 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.883 -8.919 11.452 1.00 0.00 H new ATOM 0 HG SER A 10 -7.395 -7.180 12.903 1.00 0.00 H new ATOM 183 N ARG A 11 -5.126 -10.500 8.972 1.00 0.00 N ATOM 184 CA ARG A 11 -5.286 -11.336 7.790 1.00 0.00 C ATOM 185 C ARG A 11 -4.130 -12.330 7.689 1.00 0.00 C ATOM 186 O ARG A 11 -4.325 -13.459 7.243 1.00 0.00 O ATOM 187 CB ARG A 11 -5.376 -10.433 6.558 1.00 0.00 C ATOM 188 CG ARG A 11 -5.487 -11.251 5.267 1.00 0.00 C ATOM 189 CD ARG A 11 -5.661 -10.317 4.074 1.00 0.00 C ATOM 190 NE ARG A 11 -5.757 -11.075 2.822 1.00 0.00 N ATOM 191 CZ ARG A 11 -6.905 -11.406 2.221 1.00 0.00 C ATOM 192 NH1 ARG A 11 -8.077 -11.068 2.749 1.00 0.00 N ATOM 193 NH2 ARG A 11 -6.879 -12.084 1.077 1.00 0.00 N ATOM 0 H ARG A 11 -4.158 -10.239 9.161 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.204 -11.920 7.858 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.242 -9.777 6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.495 -9.793 6.510 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.594 -11.861 5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.333 -11.935 5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.559 -9.714 4.208 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.819 -9.627 4.022 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.887 -11.370 2.379 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.110 -10.548 3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.943 -11.329 2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.986 -12.349 0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.752 -12.339 0.615 1.00 0.00 H new ATOM 207 N LEU A 12 -2.931 -11.912 8.106 1.00 0.00 N ATOM 208 CA LEU A 12 -1.775 -12.793 8.195 1.00 0.00 C ATOM 209 C LEU A 12 -1.799 -13.597 9.499 1.00 0.00 C ATOM 210 O LEU A 12 -1.121 -14.617 9.606 1.00 0.00 O ATOM 211 CB LEU A 12 -0.514 -11.934 8.039 1.00 0.00 C ATOM 212 CG LEU A 12 0.798 -12.702 8.245 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.879 -12.114 7.339 1.00 0.00 C ATOM 214 CD2 LEU A 12 1.284 -12.586 9.691 1.00 0.00 C ATOM 0 H LEU A 12 -2.740 -10.951 8.390 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.790 -13.535 7.397 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.510 -11.491 7.043 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.557 -11.112 8.753 1.00 0.00 H new ATOM 0 HG LEU A 12 0.613 -13.750 8.007 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.812 -12.659 7.485 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.567 -12.200 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.030 -11.063 7.587 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.215 -13.140 9.807 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.453 -11.537 9.935 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.531 -12.998 10.362 1.00 0.00 H new ATOM 226 N GLN A 13 -2.575 -13.143 10.493 1.00 0.00 N ATOM 227 CA GLN A 13 -2.631 -13.798 11.795 1.00 0.00 C ATOM 228 C GLN A 13 -4.060 -14.114 12.238 1.00 0.00 C ATOM 229 O GLN A 13 -4.253 -14.663 13.323 1.00 0.00 O ATOM 230 CB GLN A 13 -1.906 -12.930 12.831 1.00 0.00 C ATOM 231 CG GLN A 13 -2.625 -11.606 13.085 1.00 0.00 C ATOM 232 CD GLN A 13 -1.936 -10.792 14.176 1.00 0.00 C ATOM 233 OE1 GLN A 13 -0.833 -11.113 14.614 1.00 0.00 O ATOM 234 NE2 GLN A 13 -2.586 -9.723 14.632 1.00 0.00 N ATOM 0 H GLN A 13 -3.173 -12.320 10.413 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.127 -14.761 11.709 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.822 -13.481 13.768 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.891 -12.729 12.487 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.657 -11.026 12.163 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.658 -11.802 13.374 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.500 -9.481 14.250 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.170 -9.147 15.363 1.00 0.00 H new ATOM 243 N ASP A 14 -5.071 -13.782 11.429 1.00 0.00 N ATOM 244 CA ASP A 14 -6.450 -14.111 11.749 1.00 0.00 C ATOM 245 C ASP A 14 -6.733 -15.611 11.698 1.00 0.00 C ATOM 246 O ASP A 14 -6.589 -16.236 10.649 1.00 0.00 O ATOM 247 CB ASP A 14 -7.414 -13.274 10.903 1.00 0.00 C ATOM 248 CG ASP A 14 -8.857 -13.775 10.931 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.567 -13.511 9.938 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.247 -14.415 11.933 1.00 0.00 O ATOM 0 H ASP A 14 -4.952 -13.284 10.547 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.623 -13.841 12.791 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.391 -12.243 11.256 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.063 -13.265 9.871 1.00 0.00 H new HETATM 255 N NH2 A 15 -7.136 -16.187 12.830 1.00 0.00 N TER 258 NH2 A 15